LAMMPS Documentation

The LAMMPS Developers

Aug 24, 2020

 USER DOCUMENTATION

I 24 Aug 2020 version 1

1 Introduction 5
1.1 Overview of LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
1.2 What does a LAMMPS version mean . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.3 LAMMPS features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.3.1 General features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.3.2 Particle and model types . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.3.3 Interatomic potentials (force fields) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.3.4 Atom creation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
1.3.5 Ensembles, constraints, and boundary conditions . . . . . . . . . . . . . . . . . . . . . . . 8
1.3.6 Integrators . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.7 Diagnostics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.8 Output . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.9 Multi-replica models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.10 Pre- and post-processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3.11 Specialized features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.4 LAMMPS non-features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.5 LAMMPS open-source license . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
1.6 Authors of LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
1.7 Additional website links . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13

2 Install LAMMPS 15
2.1 Download an executable for Linux . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.1.1 Pre-built Ubuntu Linux executables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.1.2 Pre-built Fedora Linux executables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
2.1.3 Pre-built EPEL Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.1.4 Pre-built OpenSuse Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.1.5 Gentoo Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.1.6 Archlinux build-script . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.2 Download an executable for Mac . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.3 Download an executable for Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
2.4 Download an executable for Linux or Mac via Conda . . . . . . . . . . . . . . . . . . . . . . . . . . 19
2.5 Download source and documentation as a tarball . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.6 Download the LAMMPS source with git . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.7 Applying patches . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

3 Build LAMMPS 25
3.1 Build LAMMPS with CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
3.1.1 Advantages of using CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
3.1.2 Getting started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26

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 3.1.3 Configuration and build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1.4 Installing CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.2 Build LAMMPS with make . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.2.1 Requirements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.2.2 Getting started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.2.3 Customized builds and alternate makefiles . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.3 Link LAMMPS as a library to another code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.3.1 Link with LAMMPS as a static library . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.3.2 Link with LAMMPS as a shared library . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
3.4 Basic build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.4.1 Serial vs parallel build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.4.2 Choice of compiler and compile/link options . . . . . . . . . . . . . . . . . . . . . . . . . 35
3.4.3 Build the LAMMPS executable and library . . . . . . . . . . . . . . . . . . . . . . . . . . 37
3.4.4 Excluding or removing debug support . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
3.4.5 Build the LAMMPS documentation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
3.4.6 Build LAMMPS tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
3.4.7 Install LAMMPS after a build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
3.5 Optional build settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
3.5.1 C++11 standard compliance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
3.5.2 FFT library . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
3.5.3 Size of LAMMPS integer types . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
3.5.4 Output of JPG, PNG, and movie files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
3.5.5 Read or write compressed files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
3.5.6 Memory allocation alignment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
3.5.7 Workaround for long long integers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
3.5.8 Exception handling when using LAMMPS as a library . . . . . . . . . . . . . . . . . . . . 46
3.6 Include packages in build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
3.6.1 CMake build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
3.6.2 Traditional make . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
3.6.3 CMake and make info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49
3.6.4 Make shortcuts for installing many packages . . . . . . . . . . . . . . . . . . . . . . . . . . 50
3.7 Packages with extra build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
3.7.1 COMPRESS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
3.7.2 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
3.7.3 KIM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54
3.7.4 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
3.7.5 LATTE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
3.7.6 MESSAGE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
3.7.7 MSCG package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
3.7.8 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
3.7.9 POEMS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
3.7.10 PYTHON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
3.7.11 VORONOI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
3.7.12 USER-ADIOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
3.7.13 USER-ATC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
3.7.14 USER-AWPMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
3.7.15 USER-COLVARS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
3.7.16 USER-PLUMED package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
3.7.17 USER-H5MD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
3.7.18 USER-INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
3.7.19 USER-MESONT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69
3.7.20 USER-MOLFILE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
3.7.21 USER-NETCDF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
3.7.22 USER-OMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71

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 3.7.23 USER-QMMM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71
3.7.24 USER-QUIP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
3.7.25 USER-SCAFACOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
3.7.26 USER-SMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
3.7.27 USER-VTK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
3.8 Notes for building LAMMPS on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
3.8.1 General remarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
3.8.2 Running Linux on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
3.8.3 Using a GNU GCC ported to Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
3.8.4 Using a cross-compiler . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
3.8.5 Native Visual C++ support . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
3.9 Development build options (CMake only) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
3.9.1 Monitor compilation flags . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
3.9.2 Address, Undefined Behavior, and Thread Sanitizer Support . . . . . . . . . . . . . . . . . 76
3.9.3 Code Coverage and Unit Testing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
3.9.4 Coding style utilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81

4 Run LAMMPS 83
4.1 Basics of running LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
4.2 Command-line options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
4.3 Screen and logfile output . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91
4.4 Running LAMMPS on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93

5 Commands 95
5.1 LAMMPS input scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95
5.2 Parsing rules for input scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96
5.3 Input script structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
5.3.1 Initialization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
5.3.2 System definition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
5.3.3 Simulation settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
5.3.4 Run a simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4 Commands by category . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4.1 Initialization: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4.2 Setup simulation box: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4.3 Setup atoms: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4.4 Force fields: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
5.4.5 Settings: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
5.4.6 Operations within timestepping (fixes) and diagnostics (computes): . . . . . . . . . . . . . . 100
5.4.7 Output: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
5.4.8 Actions: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
5.4.9 Input script control: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
5.5 General commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
5.6 Fix commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101
5.7 Compute commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102
5.8 Pair_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103
5.9 Bond_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105
5.10 Angle_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105
5.11 Dihedral_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105
5.12 Improper_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
5.13 KSpace solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
5.14 Removed commands and packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
5.14.1 Fix ave/spatial and fix ave/spatial/sphere . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
5.14.2 MEAM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
5.14.3 REAX package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107

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 5.14.4 USER-CUDA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
5.14.5 restart2data tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107

6 Optional packages 109

6.1 Standard packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109
6.2 User packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110
6.3 Package details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111
6.3.1 ASPHERE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
6.3.2 BODY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
6.3.3 CLASS2 package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
6.3.4 COLLOID package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
6.3.5 COMPRESS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114
6.3.6 CORESHELL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114
6.3.7 DIPOLE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115
6.3.8 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115
6.3.9 GRANULAR package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
6.3.10 KIM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
6.3.11 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
6.3.12 KSPACE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
6.3.13 LATTE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
6.3.14 MANYBODY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
6.3.15 MC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120
6.3.16 MESSAGE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120
6.3.17 MISC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121
6.3.18 MLIAP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121
6.3.19 MOLECULE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
6.3.20 MPIIO package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
6.3.21 MSCG package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123
6.3.22 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123
6.3.23 PERI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
6.3.24 POEMS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
6.3.25 PYTHON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
6.3.26 QEQ package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
6.3.27 REPLICA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
6.3.28 RIGID package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
6.3.29 SHOCK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
6.3.30 SNAP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
6.3.31 SPIN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
6.3.32 SRD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128
6.3.33 VORONOI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128
6.3.34 USER-ADIOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129
6.3.35 USER-ATC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129
6.3.36 USER-AWPMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
6.3.37 USER-BOCS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
6.3.38 USER-CGDNA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
6.3.39 USER-CGSDK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
6.3.40 USER-COLVARS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
6.3.41 USER-PLUMED package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
6.3.42 USER-DIFFRACTION package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
6.3.43 USER-DPD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
6.3.44 USER-DRUDE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
6.3.45 USER-EFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
6.3.46 USER-FEP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
6.3.47 USER-H5MD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135

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 6.3.48 USER-INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
6.3.49 USER-LB package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
6.3.50 USER-MGPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
6.3.51 USER-MISC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
6.3.52 USER-MANIFOLD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
6.3.53 USER-MEAMC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
6.3.54 USER-MESODPD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
6.3.55 USER-MESONT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
6.3.56 USER-MOFFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
6.3.57 USER-MOLFILE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
6.3.58 USER-NETCDF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
6.3.59 USER-OMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
6.3.60 USER-PHONON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
6.3.61 USER-PTM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
6.3.62 USER-QMMM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
6.3.63 USER-QTB package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
6.3.64 USER-QUIP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
6.3.65 USER-REACTION package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.3.66 USER-REAXC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.3.67 USER-SCAFACOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
6.3.68 USER-SDPD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
6.3.69 USER-SMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
6.3.70 USER-SMTBQ package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
6.3.71 USER-SPH package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
6.3.72 USER-TALLY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
6.3.73 USER-UEF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
6.3.74 USER-VTK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149
6.3.75 USER-YAFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149

7 Accelerate performance 151

7.1 Benchmarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
7.2 Measuring performance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152
7.3 General tips . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
7.4 Accelerator packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154
7.4.1 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155
7.4.2 USER-INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
7.4.3 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
7.4.4 USER-OMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
7.4.5 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174
7.5 Comparison of various accelerator packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177

8 Howto discussions 179

8.1 Tutorials howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179
8.1.1 Using CMake with LAMMPS tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179
8.1.2 LAMMPS GitHub tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 186
8.1.3 PyLammps Tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 198
8.1.4 Using LAMMPS on Windows 10 with WSL . . . . . . . . . . . . . . . . . . . . . . . . . . 211
8.2 General howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 221
8.2.1 Restart a simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 221
8.2.2 Visualize LAMMPS snapshots . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222
8.2.3 Run multiple simulations from one input script . . . . . . . . . . . . . . . . . . . . . . . . 222
8.2.4 Multi-replica simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 224
8.2.5 Library interface to LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 224
8.2.6 Coupling LAMMPS to other codes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 227

v
 8.2.7 Using LAMMPS in client/server mode . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
8.3 Settings howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231
8.3.1 2d simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231
8.3.2 Triclinic (non-orthogonal) simulation boxes . . . . . . . . . . . . . . . . . . . . . . . . . . 231
8.3.3 Thermostats . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 234
8.3.4 Barostats . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 235
8.3.5 Walls . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 236
8.3.6 NEMD simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 237
8.3.7 Long-range dispersion settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 238
8.4 Analysis howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 239
8.4.1 Output from LAMMPS (thermo, dumps, computes, fixes, variables) . . . . . . . . . . . . . 239
8.4.2 Use chunks to calculate system properties . . . . . . . . . . . . . . . . . . . . . . . . . . . 244
8.4.3 Calculate temperature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 247
8.4.4 Calculate elastic constants . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 247
8.4.5 Calculate thermal conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
8.4.6 Calculate viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 249
8.4.7 Calculate diffusion coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251
8.5 Force fields howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251
8.5.1 CHARMM, AMBER, COMPASS, and DREIDING force fields . . . . . . . . . . . . . . . 251
8.5.2 TIP3P water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 253
8.5.3 TIP4P water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 254
8.5.4 SPC water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 256
8.6 Packages howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 257
8.6.1 Finite-size spherical and aspherical particles . . . . . . . . . . . . . . . . . . . . . . . . . . 257
8.6.2 Granular models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
8.6.3 Body particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261
8.6.4 Polarizable models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 267
8.6.5 Adiabatic core/shell model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 268
8.6.6 Drude induced dipoles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271
8.6.7 Tutorial for Thermalized Drude oscillators in LAMMPS . . . . . . . . . . . . . . . . . . . 272
8.6.8 Manifolds (surfaces) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 278
8.6.9 Magnetic spins . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 279

9 Example scripts 281

9.1 Lowercase directories . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 281
9.2 Uppercase directories . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283

10 Auxiliary tools 285

10.1 Pre-processing tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 285
10.2 Post-processing tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 285
10.3 Miscellaneous tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
10.4 Tool descriptions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
10.4.1 amber2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
10.4.2 binary2txt tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
10.4.3 ch2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
10.4.4 chain tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 287
10.4.5 CMake tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 287
10.4.6 colvars tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 287
10.4.7 createatoms tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
10.4.8 doxygen tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
10.4.9 drude tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
10.4.10 eam database tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
10.4.11 eam generate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
10.4.12 eff tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289

vi
 10.4.13 emacs tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
10.4.14 fep tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
10.4.15 i-pi tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
10.4.16 ipp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
10.4.17 kate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
10.4.18 lmp2arc tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
10.4.19 lmp2cfg tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
10.4.20 matlab tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
10.4.21 micelle2d tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
10.4.22 moltemplate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291
10.4.23 msi2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291
10.4.24 phonon tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291
10.4.25 polybond tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 291
10.4.26 pymol_asphere tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 292
10.4.27 python tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 292
10.4.28 replica tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 292
10.4.29 reax tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 292
10.4.30 smd tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293
10.4.31 spin tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293
10.4.32 singularity tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293
10.4.33 vim tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293
10.4.34 xmgrace tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293

11 Modify & extend LAMMPS 295

11.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 295
11.2 Submitting new features for inclusion in LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . 296
11.3 Atom styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 299
11.4 Pair styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 301
11.5 Bond, angle, dihedral, improper styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 302
11.6 Compute styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 302
11.7 Fix styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 303
11.8 Input script command style . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 304
11.9 Dump styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
11.10 Kspace styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
11.11 Minimization styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
11.12 Region styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 306
11.13 Body styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 306
11.14 Thermodynamic output options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 306
11.15 Variable options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 307

12 Use Python with LAMMPS 309

12.1 Overview of Python and LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 309
12.2 Run LAMMPS from Python . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 309
12.3 Build LAMMPS as a shared library . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 310
12.3.1 Build LAMMPS as a shared library using make . . . . . . . . . . . . . . . . . . . . . . . . 310
12.3.2 Build LAMMPS as a shared library using CMake . . . . . . . . . . . . . . . . . . . . . . . 310
12.4 Installing LAMMPS in Python . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 311
12.5 Extending Python to run in parallel . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 312
12.6 Test the Python/LAMMPS interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 313
12.6.1 Test LAMMPS and Python in serial: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 313
12.6.2 Test LAMMPS and Python in parallel: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 313
12.6.3 Running Python scripts: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 314
12.7 Python library interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 315
12.8 PyLammps interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318

vii
 12.9 Example Python scripts that use LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318
12.10 Call Python from a LAMMPS input script . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 320

13 Errors 323
13.1 Common problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 323
13.2 Reporting bugs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 324
13.3 Debugging crashes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 325
13.3.1 Using the GDB debugger to get a stack trace . . . . . . . . . . . . . . . . . . . . . . . . . . 326
13.3.2 Using valgrind to get a stack trace . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 327
13.4 Error messages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 328
13.5 Warning messages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 413

14 Building the LAMMPS manual 423

14.1 Installing prerequisites for HTML build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 424
14.1.1 Ubuntu . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 424
14.1.2 Fedora (up to version 21) and Red Hat Enterprise Linux or CentOS (up to version 7.x) . . . 424
14.1.3 Fedora (since version 22) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 424
14.1.4 MacOS X . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 424
14.2 Installing prerequisites for PDF build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 425
14.3 Installing prerequisites for e-book reader builds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 425
14.4 Instructions for Developers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 425

15 Commands 427
15.1 angle_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427
15.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427
15.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427
15.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427
15.1.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.1.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.1.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.2 angle_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428
15.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 429
15.2.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 430
15.2.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 430
15.2.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 430
15.3 atom_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 430
15.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 430
15.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 431
15.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 431
15.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 432
15.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 432
15.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 432
15.4 atom_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
15.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
15.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
15.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433
15.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 436
15.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
15.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
15.5 balance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
15.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
15.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438

viii
 15.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438
15.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
15.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
15.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
15.6 bond_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
15.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 444
15.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 445
15.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 445
15.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 445
15.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.7 bond_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 446
15.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 447
15.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.8 bond_write command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 448
15.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.9 boundary command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 449
15.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
15.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
15.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
15.10 box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
15.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 450
15.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.11 change_box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 451
15.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 452
15.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 452
15.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.12 clear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 456
15.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457
15.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457
15.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457
15.13 comm_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457

ix
 15.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457
15.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457
15.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 458
15.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 459
15.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 459
15.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 459
15.14 comm_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 459
15.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 459
15.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.15 compute command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 460
15.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 461
15.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 461
15.15.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.15.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.15.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.16 compute_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
15.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
15.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
15.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
15.17 create_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
15.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468
15.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 469
15.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 469
15.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 473
15.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 473
15.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 473
15.18 create_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 473
15.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 473
15.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 474
15.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 474
15.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
15.18.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
15.18.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
15.19 create_box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
15.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 476
15.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 477
15.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 477
15.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478
15.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478
15.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478
15.20 delete_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478
15.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478
15.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 479
15.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 479
15.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 480
15.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 480

x
 15.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 480
15.21 delete_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 480
15.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 480
15.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 481
15.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 481
15.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
15.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
15.21.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
15.22 dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
15.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 482
15.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.22.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.22.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.22.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.23 dihedral_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483
15.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 484
15.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 484
15.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.24 dihedral_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 485
15.24.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.24.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.24.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.25 dimension command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 487
15.25.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
15.25.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
15.25.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
15.26 displace_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
15.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488
15.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 489
15.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 489
15.26.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.26.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.26.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.27 dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.28 dump vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.29 dump h5md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.30 dump molfile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.31 dump netcdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.32 dump image command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.33 dump movie command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.34 dump atom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.35 dump custom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 490
15.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 492

xi
 15.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 493
15.35.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 498
15.35.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.35.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.36 dump atom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.37 dump custom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.37.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.37.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.37.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 499
15.37.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.37.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.38 dump cfg/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 500
15.38.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 501
15.38.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 501
15.38.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 501
15.39 dump h5md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 501
15.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 501
15.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 502
15.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 502
15.39.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 502
15.39.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 503
15.40 dump image command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 503
15.41 dump movie command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 503
15.41.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 503
15.41.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 504
15.41.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 505
15.41.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 511
15.41.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 512
15.41.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 512
15.42 dump_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 513
15.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 513
15.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 515
15.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 515
15.42.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 524
15.42.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 524
15.42.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 525
15.43 dump molfile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 528
15.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 528
15.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 528
15.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 528
15.43.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 529
15.43.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 529
15.43.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 529
15.44 dump netcdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 530
15.45 dump netcdf/mpiio command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 530
15.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 530
15.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 530
15.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 530
15.45.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
15.45.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
15.46 dump vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531

xii
 15.46.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
15.46.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
15.46.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
15.46.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
15.46.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
15.46.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
15.47 dynamical_matrix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
15.47.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
15.47.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
15.47.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
15.47.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
15.47.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
15.47.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 534
15.48 echo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.48.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.49 fix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.49.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 535
15.49.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 536
15.49.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 536
15.49.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.49.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.49.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.50 fix_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
15.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 545
15.50.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546
15.50.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546
15.50.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546
15.51 group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546
15.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546
15.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 547
15.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 547
15.51.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.51.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.51.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.52 group2ndx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.53 ndx2group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 550
15.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.53.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.53.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.53.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.54 hyper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 551
15.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 552
15.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 552
15.54.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554

xiii
 15.54.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554
15.54.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554
15.55 if command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554
15.55.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554
15.55.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 554
15.55.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 555
15.55.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.55.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.55.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.56 improper_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557
15.56.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.56.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.56.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.57 improper_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
15.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559
15.57.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.57.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.57.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58 include command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
15.58.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.58.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.59 info command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 561
15.59.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.59.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.59.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.60 jump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.60.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.60.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.60.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563
15.60.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.60.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.60.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.61 kim_init command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.62 kim_interactions command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.63 kim_query command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.64 kim_param command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.65 kim_property command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 565
15.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 566
15.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 567
15.65.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 583
15.65.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 583

xiv
15.66 kspace_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 583
15.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 583
15.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 584
15.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 584
15.66.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
15.66.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
15.66.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
15.67 kspace_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
15.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
15.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 591
15.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 591
15.67.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 594
15.67.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 595
15.67.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 595
15.68 label command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.68.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.69 lattice command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596
15.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 597
15.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 597
15.69.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.69.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.69.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.70 log command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
15.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.70.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.70.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.70.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.71 mass command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.71.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.71.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
15.71.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
15.71.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
15.71.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
15.71.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
15.72 message command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
15.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
15.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
15.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
15.72.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
15.72.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
15.72.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
15.73 min_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
15.73.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
15.73.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
15.73.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
15.73.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 607

xv
 15.73.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.73.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.74 min_style spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.75 min_style spin/cg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.76 min_style spin/lbfgs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
15.76.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 609
15.76.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 609
15.76.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 609
15.77 min_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 610
15.77.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 610
15.77.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 610
15.77.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 610
15.77.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 611
15.77.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 611
15.77.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 611
15.78 minimize command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
15.79 minimize/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
15.79.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
15.79.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
15.79.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
15.79.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
15.79.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
15.79.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
15.80 molecule command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
15.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
15.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 617
15.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 617
15.80.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
15.80.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
15.80.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
15.81 neb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
15.81.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
15.81.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 624
15.81.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 624
15.81.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.81.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.81.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.82 neb/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.82.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.82.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 630
15.82.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 630
15.82.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 633
15.82.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
15.82.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
15.83 neigh_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
15.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
15.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 635
15.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 635
15.83.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.83.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.83.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637

xvi
15.84 neighbor command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
15.84.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.84.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.84.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.85 newton command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.85.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.85.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.85.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.85.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.85.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.85.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.86 next command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.86.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 639
15.86.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 640
15.86.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 640
15.86.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 641
15.86.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 641
15.86.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 641
15.87 package command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642
15.87.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642
15.87.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
15.87.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
15.87.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 650
15.87.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 650
15.87.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 650
15.88 pair_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 651
15.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 651
15.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 651
15.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 651
15.88.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 652
15.88.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 653
15.88.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 653
15.89 pair_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 653
15.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 653
15.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 653
15.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 654
15.89.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 656
15.89.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 656
15.89.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 657
15.90 pair_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 657
15.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 657
15.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 657
15.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 657
15.90.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.90.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.90.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.91 pair_write command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 665
15.91.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666

xvii
 15.91.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666
15.91.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666
15.92 partition command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666
15.92.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666
15.92.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.92.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.92.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.92.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.92.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.93 prd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 669
15.93.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.93.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.93.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.94 print command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 673
15.94.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 673
15.94.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 673
15.94.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 673
15.95 processors command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 675
15.95.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.95.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.95.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.96 python command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 679
15.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 680
15.96.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.96.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.96.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.97 quit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.97.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.97.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.97.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 685
15.97.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
15.97.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
15.97.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
15.98 read_data command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
15.98.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 686
15.98.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 687
15.98.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 687
15.98.4 Reading multiple data files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 687
15.98.5 Format of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 689
15.98.6 Format of the header of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 689
15.98.7 Format of the body of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 692
15.98.8 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 703
15.98.9 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 703

xviii
 15.98.10Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 703
15.99 read_dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 703
15.99.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 703
15.99.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 704
15.99.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 705
15.99.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708
15.99.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708
15.99.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708
15.100read_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708
15.100.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708
15.100.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 709
15.100.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 709
15.100.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.100.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.100.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.101region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.101.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.101.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 713
15.101.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 713
15.101.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
15.101.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
15.101.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
15.102replicate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
15.102.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
15.102.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 718
15.102.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 718
15.102.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 718
15.102.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.102.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.103rerun command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.103.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.103.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.103.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 720
15.103.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 721
15.103.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 721
15.103.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
15.104reset_atom_ids command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
15.104.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
15.104.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
15.104.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 722
15.104.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.104.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.104.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.105reset_mol_ids command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.105.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.105.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.105.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.105.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 724
15.105.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 724
15.105.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 724
15.106reset_timestep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725
15.106.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725
15.106.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725
15.106.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725

xix
 15.106.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725
15.106.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 725
15.106.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
15.107restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
15.107.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
15.107.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
15.107.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 726
15.107.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
15.107.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
15.107.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
15.108run command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
15.108.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 728
15.108.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
15.108.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
15.108.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
15.108.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
15.108.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
15.109run_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
15.109.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
15.109.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
15.109.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
15.109.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
15.109.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
15.109.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
15.110server command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
15.110.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
15.110.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
15.110.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
15.110.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 736
15.110.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.110.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.111server mc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.111.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.111.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.111.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737
15.111.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 738
15.111.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 738
15.111.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
15.112server md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
15.112.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
15.112.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
15.112.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
15.112.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
15.112.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
15.112.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
15.113set command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
15.113.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
15.113.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 743
15.113.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 744
15.113.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
15.113.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
15.113.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
15.114shell command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
15.114.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748

xx
 15.114.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
15.114.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 749
15.114.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 749
15.114.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 749
15.114.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
15.115special_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
15.115.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
15.115.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
15.115.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
15.115.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.115.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.115.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.116suffix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.116.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.116.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
15.116.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
15.116.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
15.116.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
15.116.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
15.117tad command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
15.117.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
15.117.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 756
15.117.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 756
15.117.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 758
15.117.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.117.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.118temper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.118.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.118.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.118.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
15.118.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 761
15.118.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 761
15.118.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 761
15.119temper/grem command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 761
15.119.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 761
15.119.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
15.119.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
15.119.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.119.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.119.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.120temper/npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.120.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.120.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
15.120.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.120.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.120.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.120.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.121thermo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.121.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
15.121.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.121.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.121.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.121.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.121.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765

xxi
 15.122thermo_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.122.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 765
15.122.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 766
15.122.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 766
15.122.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
15.122.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
15.122.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
15.123thermo_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
15.123.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 768
15.123.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
15.123.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
15.123.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 773
15.123.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 773
15.123.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 773
15.124third_order command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
15.124.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
15.124.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
15.124.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
15.124.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.124.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.124.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.125timer command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.125.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.125.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.125.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 775
15.125.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.125.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.125.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126timestep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 777
15.126.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.126.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127uncompute command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
15.127.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.127.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128undump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.128.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
15.129unfix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.129.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.129.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.129.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.129.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780

xxii
 15.129.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.129.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.130units command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.130.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 780
15.130.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
15.130.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
15.130.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 785
15.130.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 785
15.130.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 785
15.131variable command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 785
15.131.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 785
15.131.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 787
15.131.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 787
15.131.4Immediate Evaluation of Variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 801
15.131.5Variable Accuracy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 802
15.131.6Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 803
15.131.7Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 803
15.131.8Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 803
15.132velocity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 804
15.132.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 804
15.132.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 804
15.132.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 805
15.132.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.132.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.132.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.133write_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.133.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.133.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.133.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
15.133.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.133.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.134write_data command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.134.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.134.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.134.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
15.134.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
15.134.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
15.134.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
15.135write_dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
15.135.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
15.135.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
15.135.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
15.135.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.135.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.135.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.136write_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.136.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.136.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
15.136.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 812
15.136.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 813
15.136.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 813
15.136.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 813

16 Fixes 815

xxiii
 16.1 fix accelerate/cos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 815
16.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 815
16.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 815
16.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 815
16.1.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 816
16.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 816
16.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 816
16.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 816
16.2 fix adapt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 816
16.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 816
16.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 817
16.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 817
16.2.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 821
16.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 821
16.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 821
16.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 822
16.3 fix adapt/fep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 822
16.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 822
16.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 823
16.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 823
16.3.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 826
16.3.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 826
16.3.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 826
16.3.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 826
16.4 fix addforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 826
16.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 826
16.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 827
16.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 827
16.4.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 828
16.4.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 828
16.4.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 828
16.4.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.5 fix addtorque command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.5.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 829
16.5.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 830
16.5.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 830
16.5.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 830
16.6 fix append/atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 830
16.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 830
16.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 831
16.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 831
16.6.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 831
16.6.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.6.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.6.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.7 fix atc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 832
16.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 833
16.7.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 834
16.7.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 834

xxiv
 16.7.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 835
16.7.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 837
16.8 fix atom/swap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.8.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 840
16.8.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.8.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.8.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.9 fix ave/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.9.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 842
16.9.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.9.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.9.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.10 fix ave/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.10.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 849
16.10.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 849
16.10.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 849
16.10.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 849
16.11 fix ave/correlate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 849
16.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 849
16.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 850
16.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 851
16.11.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 853
16.11.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
16.11.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
16.11.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
16.12 fix ave/correlate/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
16.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 854
16.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.12.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 856
16.12.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 856
16.12.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 856
16.12.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 856
16.13 fix ave/histo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 857
16.14 fix ave/histo/weight command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 857
16.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 857
16.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.14.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 861
16.14.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 861
16.14.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 861
16.14.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.15 fix ave/time command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863

xxv
 16.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.15.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 866
16.15.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.15.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.15.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.16 fix aveforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 867
16.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 867
16.16.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 868
16.16.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 868
16.16.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 868
16.16.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 868
16.17 fix balance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 868
16.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 868
16.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.17.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 873
16.17.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.17.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.17.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.18 fix bocs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.18.5 Further information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.19 fix bond/break command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 876
16.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 876
16.19.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 877
16.19.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.19.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.19.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.20 fix bond/create command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.21 fix bond/create/angle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 879
16.21.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 881
16.21.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 881
16.21.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 881
16.21.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 881
16.22 fix bond/react command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 881
16.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 881
16.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 882
16.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 883
16.22.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 888
16.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 888
16.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 888
16.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 888
16.23 fix bond/swap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 888
16.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 888

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 16.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 889
16.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 889
16.23.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 890
16.23.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 891
16.23.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 891
16.23.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 891
16.24 fix box/relax command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 891
16.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 891
16.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 892
16.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 892
16.24.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 895
16.24.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.24.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.24.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.25 fix client/md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.25.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 897
16.25.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 897
16.25.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 897
16.25.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.26 fix cmap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.26.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 899
16.26.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 899
16.26.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.26.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.27 fix colvars command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.27.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.27.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.27.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 900
16.27.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 901
16.27.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 901
16.27.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.27.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.28 fix controller command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.28.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.28.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.28.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 903
16.28.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 904
16.28.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.28.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.28.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.29 fix deform command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.30 fix deform/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.30.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.30.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 906
16.30.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 907
16.30.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 912
16.30.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 912
16.30.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 912

xxvii
 16.30.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 913
16.31 fix deposit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 913
16.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 913
16.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 914
16.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 914
16.31.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 916
16.31.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.31.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.31.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.32 fix dpd/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.33 fix dpd/energy/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.33.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 918
16.33.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 918
16.33.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 918
16.34 fix edpd/source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 919
16.35 fix tdpd/source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 919
16.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 919
16.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 919
16.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 919
16.35.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 920
16.35.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
16.35.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
16.35.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
16.36 fix drag command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
16.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 920
16.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.36.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 921
16.36.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.36.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.36.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.37 fix drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.37.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 921
16.37.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.37.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.37.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.37.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.37.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.38 fix drude/transform/direct command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.39 fix drude/transform/inverse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 923
16.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 923
16.39.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 925
16.39.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.39.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.39.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.40 fix dt/reset command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926
16.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926

xxviii
 16.40.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 926
16.40.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.40.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.40.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.41 fix efield command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.41.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.41.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.41.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.41.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 928
16.41.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.41.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.41.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.42 fix ehex command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 930
16.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 930
16.42.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 932
16.42.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 932
16.42.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 932
16.42.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 932
16.43 fix electron/stopping command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 932
16.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 932
16.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 933
16.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 933
16.43.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 934
16.43.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.43.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.44 fix enforce2d command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.45 fix enforce2d/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.45.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 935
16.45.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.45.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.45.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.46 fix eos/cv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.46.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.46.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.46.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 936
16.46.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.46.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.46.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.47 fix eos/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.47.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.47.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 937
16.47.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 938
16.47.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.47.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.47.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.48 fix eos/table/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.49 fix eos/table/rx/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.49.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 939
16.49.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 940

xxix
 16.49.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 940
16.49.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.49.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.49.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.50 fix evaporate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 943
16.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 943
16.50.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 943
16.50.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 943
16.50.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.50.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.51 fix external command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 944
16.51.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 946
16.51.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.51.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.51.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.52 fix ffl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.52.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 947
16.52.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.52.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.53 fix filter/corotate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 948
16.53.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 949
16.53.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 949
16.53.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 949
16.53.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 949
16.54 fix flow/gauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 949
16.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 949
16.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 950
16.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 950
16.54.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 951
16.54.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.54.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.54.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.55 fix freeze command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.56 fix freeze/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 952
16.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 952
16.56.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 952
16.56.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 952
16.56.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 953
16.56.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 953
16.57 fix gcmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 953
16.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 953

xxx
 16.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 954
16.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 954
16.57.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 958
16.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 959
16.57.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 959
16.58 fix gld command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 959
16.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 959
16.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.58.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 961
16.58.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 961
16.58.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 961
16.58.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 961
16.59 fix gle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 961
16.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 961
16.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 962
16.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 962
16.59.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 963
16.59.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 963
16.59.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 963
16.60 fix gravity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.61 fix gravity/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.62 fix gravity/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.62.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.62.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.62.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 964
16.62.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 965
16.62.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.62.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.62.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.63 fix grem command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.63.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.63.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.63.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 966
16.63.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 967
16.63.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 967
16.63.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 967
16.63.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 967
16.64 fix halt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.64.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.64.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.64.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.64.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 970
16.64.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.64.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.64.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.65 fix heat command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.65.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 972
16.65.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.65.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972

xxxi
 16.65.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.66 fix hyper/global command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 973
16.66.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 975
16.66.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.66.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.66.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.67 fix hyper/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 977
16.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 977
16.67.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 980
16.67.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 983
16.67.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 983
16.67.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 983
16.68 fix imd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 983
16.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 983
16.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.68.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 985
16.68.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.68.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.68.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.69 fix indent command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.69.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 988
16.69.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.69.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.69.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.70 fix ipi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.70.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 989
16.70.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.70.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
16.71 fix langevin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
16.72 fix langevin/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
16.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
16.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 991
16.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 991
16.72.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 993
16.72.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.72.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.72.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.73 fix langevin/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.73.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.73.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 995
16.73.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 995
16.73.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 998

xxxii
 16.73.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
16.73.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
16.73.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
16.74 fix langevin/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
16.74.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 998
16.74.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.74.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.74.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 999
16.74.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.74.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.74.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.75 fix langevin/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.75.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.75.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.75.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.75.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1001
16.75.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1001
16.75.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1001
16.75.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1001
16.76 fix latte command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1002
16.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1002
16.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1002
16.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1002
16.76.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1003
16.76.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1003
16.76.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1004
16.76.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1004
16.77 fix lb/fluid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1004
16.77.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1004
16.77.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1005
16.77.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1005
16.77.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1008
16.77.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1009
16.77.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1009
16.77.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1009
16.78 fix lb/momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.78.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.78.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.78.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.78.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1010
16.78.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.78.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.78.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.79 fix lb/pc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.79.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.79.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.79.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1011
16.79.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1011
16.79.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1012
16.79.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1012
16.79.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1012
16.80 fix lb/rigid/pc/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1012
16.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1012
16.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1013

xxxiii
 16.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1013
16.80.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1013
16.80.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.80.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.80.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.81 fix lb/viscous command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.81.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.81.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1014
16.81.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1015
16.81.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1015
16.81.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1015
16.81.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1015
16.81.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82 fix lineforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1016
16.82.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1016
16.82.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.82.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.83 fix manifoldforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1017
16.83.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1017
16.83.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018
16.83.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018
16.84 fix meso/move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018
16.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018
16.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1019
16.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1019
16.84.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1021
16.84.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
16.84.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
16.84.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
16.85 fix_modify AtC commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
16.85.1 fix_modify AtC add_molecule command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
16.85.2 fix_modify AtC add_species command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1022
16.85.3 fix_modify AtC atom_element_map command . . . . . . . . . . . . . . . . . . . . . . . . 1023
16.85.4 fix_modify AtC atom_weight command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1024
16.85.5 fix_modify AtC atomic_charge command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.85.6 fix_modify AtC boundary_dynamics command . . . . . . . . . . . . . . . . . . . . . . . . 1026
16.85.7 fix_modify AtC boundary_faceset command . . . . . . . . . . . . . . . . . . . . . . . . . . 1027
16.85.8 fix_modify AtC boundary type command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1028
16.85.9 fix_modify AtC consistent_fe_initialization command . . . . . . . . . . . . . . . . . . . . . 1028
16.85.10fix_modify AtC control localized_lambda command . . . . . . . . . . . . . . . . . . . . . 1029
16.85.11fix_modify AtC control momentum command . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.85.12fix_modify AtC control thermal command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1031
16.85.13fix_modify AtC decomposition command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1033
16.85.14fix_modify AtC extrinsic electron_integration command . . . . . . . . . . . . . . . . . . . 1034
16.85.15fix_modify AtC equilibrium_start command . . . . . . . . . . . . . . . . . . . . . . . . . . 1035
16.85.16fix_modify AtC extrinsic exchange command . . . . . . . . . . . . . . . . . . . . . . . . . 1035
16.85.17fix_modify AtC fe_md_boundary command . . . . . . . . . . . . . . . . . . . . . . . . . . 1036

xxxiv
16.85.18fix_modify AtC filter scale command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1037
16.85.19fix_modify AtC filter type command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1038
16.85.20fix_modify AtC fix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.85.21fix_modify AtC fix_flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1040
16.85.22fix_modify AtC computes command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1040
16.85.23fix_modify AtC fields command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.85.24fix_modify AtC gradients command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1043
16.85.25fix_modify AtC kernel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.85.26fix_modify AtC on_the_fly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1046
16.85.27fix_modify AtC rates command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.85.28fix_modify AtC initial command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.85.29fix_modify AtC internal_element_set command . . . . . . . . . . . . . . . . . . . . . . . . 1049
16.85.30fix_modify AtC internal_quadrature command . . . . . . . . . . . . . . . . . . . . . . . . . 1050
16.85.31fix_modify AtC kernel_bandwidth command . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.85.32fix_modify AtC control lumped_lambda_solve command . . . . . . . . . . . . . . . . . . . 1052
16.85.33fix_modify AtC control mask_direction command . . . . . . . . . . . . . . . . . . . . . . . 1052
16.85.34fix_modify AtC mass_matrix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1053
16.85.35fix_modify AtC material command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1054
16.85.36fix_modify AtC mesh add_to_nodeset command . . . . . . . . . . . . . . . . . . . . . . . 1055
16.85.37fix_modify AtC mesh create command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1055
16.85.38fix_modify AtC mesh create_elementset command . . . . . . . . . . . . . . . . . . . . . . 1056
16.85.39fix_modify AtC mesh create_faceset box command . . . . . . . . . . . . . . . . . . . . . . 1057
16.85.40fix_modify AtC mesh create_faceset plane command . . . . . . . . . . . . . . . . . . . . . 1058
16.85.41fix_modify AtC mesh create_nodeset command . . . . . . . . . . . . . . . . . . . . . . . . 1059
16.85.42fix_modify AtC mesh delete_elements command . . . . . . . . . . . . . . . . . . . . . . . 1060
16.85.43fix_modify AtC mesh nodeset_to_elementset command . . . . . . . . . . . . . . . . . . . . 1061
16.85.44fix_modify AtC mesh output command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1062
16.85.45fix_modify AtC mesh quadrature command . . . . . . . . . . . . . . . . . . . . . . . . . . 1062
16.85.46fix_modify AtC mesh read command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1063
16.85.47fix_modify AtC mesh write command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1064
16.85.48fix_modify AtC output command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.85.49fix_modify AtC output boundary_integral command . . . . . . . . . . . . . . . . . . . . . 1066
16.85.50fix_modify AtC output contour_integral command . . . . . . . . . . . . . . . . . . . . . . 1067
16.85.51fix_modify AtC output nodeset command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1068
16.85.52fix_modify AtC output volume_integral command . . . . . . . . . . . . . . . . . . . . . . . 1069
16.85.53fix_modify AtC pair_interactions command . . . . . . . . . . . . . . . . . . . . . . . . . . 1069
16.85.54fix_modify AtC bond_interactions command . . . . . . . . . . . . . . . . . . . . . . . . . 1069
16.85.55fix_modify AtC poisson_solver command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.85.56fix_modify AtC read_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1071
16.85.57fix_modify AtC remove_molecule command . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.85.58fix_modify AtC remove_source command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1073
16.85.59fix_modify AtC remove_species command . . . . . . . . . . . . . . . . . . . . . . . . . . 1073
16.85.60fix_modify AtC reset_atomic_reference_positions command . . . . . . . . . . . . . . . . . 1074
16.85.61fix_modify AtC reset_time command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1075
16.85.62fix_modify AtC sample_frequency command . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.85.63fix_modify AtC set reference_potential_energy command . . . . . . . . . . . . . . . . . . . 1077
16.85.64fix_modify AtC source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1077
16.85.65fix_modify AtC source_integration command . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.85.66fix_modify AtC temperature_definition command . . . . . . . . . . . . . . . . . . . . . . . 1079
16.85.67fix_modify AtC filter command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.85.68fix_modify AtC time_integration command . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.85.69fix_modify AtC track_displacement command . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.85.70fix_modify AtC unfix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1083
16.85.71fix_modify AtC unfix_flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1083

xxxv
 16.85.72fix_modify AtC write_atom_weights command . . . . . . . . . . . . . . . . . . . . . . . . 1084
16.85.73fix_modify AtC write_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1085
16.86 fix momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.87 fix momentum/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.88 fix momentum/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1087
16.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1087
16.88.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1087
16.88.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.88.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.88.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.89 fix move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1089
16.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1089
16.89.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1091
16.89.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1091
16.89.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1091
16.89.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1091
16.90 fix mscg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1091
16.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1091
16.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.90.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.90.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.90.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.91 fix msst command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.91.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1095
16.91.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.91.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.91.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.92 fix mvv/dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.93 fix mvv/edpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.94 fix mvv/tdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.94.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1097
16.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.95 fix neb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.95.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1101
16.95.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1101
16.95.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1101
16.95.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1101
16.96 fix neb/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1101

xxxvi
 16.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1101
16.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1102
16.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1102
16.96.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1102
16.96.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1102
16.96.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1102
16.96.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1102
16.97 fix nvt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.98 fix nvt/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.99 fix nvt/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.100fix nvt/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.101fix npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.102fix npt/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.103fix npt/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.104fix npt/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.105fix nph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.106fix nph/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.107fix nph/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.107.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.107.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1104
16.107.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1104
16.107.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1110
16.107.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1111
16.107.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.107.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.108fix nvt/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.109fix npt/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.110fix nph/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.110.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1112
16.110.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1113
16.110.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1113
16.110.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1114
16.110.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.110.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.110.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.111fix nvt/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.112fix npt/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.112.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
16.112.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1115
16.112.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1115
16.112.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1117
16.112.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.112.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.112.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.113fix nph/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.114fix nph/asphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.114.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1118
16.114.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1119
16.114.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1119
16.114.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1120
16.114.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120
16.114.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120
16.114.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120
16.115fix nph/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120

xxxvii
 16.115.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120
16.115.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1121
16.115.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1121
16.115.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1122
16.115.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.115.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.115.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.116fix nph/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.117fix nph/sphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.117.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1122
16.117.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.117.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.117.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1124
16.117.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1124
16.117.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1124
16.117.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1124
16.118fix nphug command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1125
16.119fix nphug/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1125
16.119.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1125
16.119.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.119.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.119.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1127
16.119.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.119.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.119.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.120fix npt/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.121fix npt/asphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.121.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.121.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.121.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
16.121.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1130
16.121.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.121.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.121.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.122fix npt/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.122.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.122.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.122.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.122.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1132
16.122.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.122.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.122.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.123fix npt/cauchy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.123.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.123.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1134
16.123.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1134
16.123.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1139
16.123.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1140
16.123.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1140
16.123.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141
16.124fix npt/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141
16.125fix npt/sphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141
16.125.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141
16.125.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141

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 16.125.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1141
16.125.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1143
16.125.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1143
16.125.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1143
16.125.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1143
16.126fix numdiff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1143
16.126.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1143
16.126.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
16.126.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
16.126.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1144
16.126.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.126.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.126.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.127fix nve command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.128fix nve/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.129fix nve/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.130fix nve/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.130.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.130.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.130.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
16.130.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1146
16.130.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.130.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.130.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.131fix nve/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.132fix nve/asphere/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.132.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.132.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1146
16.132.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1147
16.132.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1147
16.132.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1147
16.132.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1147
16.132.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1147
16.133fix nve/asphere/noforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
16.133.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
16.133.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
16.133.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
16.133.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1148
16.133.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
16.133.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.133.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134fix nve/awpmd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1149
16.134.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
16.134.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.134.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135fix nve/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1150

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 16.135.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1150
16.135.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.135.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136fix nve/dot command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
16.136.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.136.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.137fix nve/dotc/langevin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.137.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.137.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.137.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
16.137.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.137.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.137.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.138fix nve/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.138.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.138.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.138.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
16.138.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1155
16.138.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.138.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.138.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.139fix nve/limit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.139.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.139.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.139.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
16.139.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1156
16.139.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1156
16.139.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1156
16.139.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1156
16.140fix nve/line command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1156
16.140.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1156
16.140.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.140.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.140.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1157
16.140.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.140.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.140.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.141fix nve/manifold/rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.141.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
16.141.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1158
16.141.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1158
16.141.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1158
16.141.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1158
16.141.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.141.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.142fix nve/noforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.142.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.142.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.142.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
16.142.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1159

xl
 16.142.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.142.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.142.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.143fix nve/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.144fix nve/sphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.145fix nve/sphere/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.145.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.145.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
16.145.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1161
16.145.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1161
16.145.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1161
16.145.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.145.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.146fix nve/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.146.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.146.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.146.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
16.146.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
16.146.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
16.146.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
16.147fix nve/tri command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1164
16.147.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.147.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
16.148fix nvk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
16.148.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
16.148.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
16.148.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
16.148.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1165
16.148.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
16.148.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.148.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.149fix nvt/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.150fix nvt/asphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.150.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.150.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.150.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
16.150.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1167
16.150.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.150.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.150.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.151fix nvt/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.151.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.151.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.151.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1168
16.151.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1169
16.151.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170
16.151.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170
16.151.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170
16.152fix nvt/manifold/rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170

xli
 16.152.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170
16.152.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.152.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.152.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1171
16.152.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.152.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.153fix nvt/sllod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.154fix nvt/sllod/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.155fix nvt/sllod/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.155.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
16.155.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
16.155.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
16.155.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1173
16.155.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.155.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.155.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.156fix nvt/sllod/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.156.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.156.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.156.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
16.156.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1175
16.156.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.156.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.156.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.157fix nvt/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.158fix nvt/sphere/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.158.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1175
16.158.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1176
16.158.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1176
16.158.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1177
16.158.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
16.158.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
16.158.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
16.159fix oneway command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
16.159.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
16.159.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
16.159.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
16.159.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1178
16.159.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
16.159.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.159.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.160fix orient/fcc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.161fix orient/bcc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.161.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.161.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.161.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
16.161.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1181
16.161.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1181
16.161.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1181
16.161.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1181
16.162fix orient/eco command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1182
16.162.1Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1182
16.162.2Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1182
16.162.3Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1183

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 16.162.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
16.162.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
16.162.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
16.163fix phonon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
16.163.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
16.163.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1185
16.163.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1185
16.163.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1186
16.163.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1186
16.163.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1187
16.163.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1187
16.164fix pimd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1187
16.164.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1187
16.164.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1187
16.164.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1188
16.164.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
16.164.5Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
16.165fix planeforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
16.165.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
16.165.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
16.165.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.165.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1191
16.165.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.165.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.165.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.166fix plumed command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.166.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
16.166.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1192
16.166.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1192
16.166.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1192
16.166.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.166.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.166.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.167fix poems command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.167.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.167.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.167.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1193
16.167.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1194
16.167.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1195
16.167.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1195
16.167.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1195
16.168fix pour command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1195
16.168.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1195
16.168.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1196
16.168.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1196
16.168.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1198
16.168.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1198
16.168.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.168.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.169fix precession/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.169.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.169.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.169.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
16.169.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1201

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 16.169.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
16.169.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
16.169.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
16.170fix press/berendsen command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
16.170.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
16.170.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
16.170.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
16.170.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1204
16.170.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1204
16.170.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1204
16.170.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
16.171fix print command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
16.171.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
16.171.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
16.171.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
16.171.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1206
16.171.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
16.171.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
16.171.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
16.172fix propel/self command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
16.172.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
16.172.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1207
16.172.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1207
16.172.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1207
16.172.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1207
16.172.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1207
16.172.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.173fix property/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.174fix property/atom/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.174.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.174.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.174.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1208
16.174.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1211
16.174.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1211
16.174.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1211
16.174.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212
16.175fix python/invoke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212
16.175.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212
16.175.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212
16.175.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1212
16.175.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.175.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.176fix python/move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.176.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.176.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.176.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
16.176.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1214
16.176.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1214
16.176.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1215
16.176.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1215
16.177fix qbmsst command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1215
16.177.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1215
16.177.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1216
16.177.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217

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 16.177.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1218
16.177.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1218
16.177.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.177.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.178fix qeq/point command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.179fix qeq/shielded command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.180fix qeq/slater command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.181fix qeq/dynamic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.182fix qeq/fire command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.182.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1219
16.182.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1220
16.182.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1220
16.182.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1222
16.182.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.182.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.182.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.183fix qeq/comb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.184fix qeq/comb/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.184.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
16.184.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1223
16.184.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1223
16.184.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1223
16.184.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.184.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.184.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.185fix qeq/reax command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.186fix qeq/reax/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.187fix qeq/reax/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.187.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1224
16.187.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
16.187.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
16.187.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1225
16.187.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.187.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.187.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.188fix qmmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.188.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.188.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.188.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
16.188.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1227
16.188.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1227
16.188.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1227
16.188.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1227
16.189fix qtb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1227
16.189.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1227
16.189.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1228
16.189.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1228
16.189.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1229
16.189.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
16.189.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
16.189.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
16.190fix reax/c/bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
16.191fix reax/c/bonds/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
16.191.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230

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 16.191.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
16.191.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
16.191.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1231
16.191.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.191.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.191.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.192fix reax/c/species command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.193fix reax/c/species/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.193.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
16.193.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
16.193.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
16.193.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1233
16.193.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1233
16.193.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.193.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.194fix recenter command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.194.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.194.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.194.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
16.194.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1235
16.194.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1235
16.194.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1235
16.194.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1236
16.195fix restrain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1236
16.195.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1236
16.195.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
16.195.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
16.195.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1239
16.195.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.195.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.195.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.196fix rhok command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.196.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.196.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.196.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1240
16.196.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241
16.196.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241
16.196.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241
16.197fix rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.198fix rigid/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.199fix rigid/nve command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.200fix rigid/nve/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.201fix rigid/nvt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.202fix rigid/nvt/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.203fix rigid/npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.204fix rigid/npt/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.205fix rigid/nph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.206fix rigid/nph/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.207fix rigid/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.208fix rigid/small/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.209fix rigid/nve/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.210fix rigid/nvt/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.211fix rigid/npt/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.212fix rigid/nph/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242

xlvi
 16.212.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1242
16.212.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1244
16.212.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1244
16.212.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1251
16.212.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
16.212.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
16.212.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
16.213fix rigid/meso command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
16.213.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
16.213.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
16.213.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
16.213.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1257
16.213.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.213.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.213.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.214fix rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.215fix rx/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.215.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1258
16.215.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
16.215.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
16.215.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
16.215.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
16.215.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
16.216fix saed/vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
16.216.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
16.216.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1262
16.216.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1262
16.216.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1264
16.216.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.216.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.216.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.217fix setforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.218fix setforce/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.219fix setforce/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.219.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
16.219.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1265
16.219.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1265
16.219.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1266
16.219.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.219.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.219.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.220fix shake command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.221fix rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.221.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
16.221.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1267
16.221.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1267
16.221.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1269
16.221.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
16.221.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
16.221.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
16.222fix shardlow command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
16.223fix shardlow/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
16.223.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
16.223.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270

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 16.223.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
16.223.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1271
16.223.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1271
16.223.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1271
16.224fix smd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1271
16.224.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1271
16.224.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
16.224.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
16.224.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1273
16.224.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
16.224.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
16.224.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
16.225fix smd/adjust_dt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1274
16.225.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
16.225.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226fix smd/integrate_tlsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1275
16.226.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
16.226.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.226.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.227fix smd/integrate_ulsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.227.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.227.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.227.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
16.227.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1277
16.227.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
16.227.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
16.227.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
16.228fix smd/move_tri_surf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
16.228.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
16.228.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1278
16.228.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1278
16.228.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1278
16.228.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1278
16.228.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1278
16.228.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1278
16.229fix smd/setvel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
16.229.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
16.229.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
16.229.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
16.229.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1280
16.229.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
16.229.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
16.229.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
16.230fix smd/wall_surface command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
16.230.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280

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 16.230.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
16.230.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.230.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1281
16.230.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.230.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.230.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.231fix sph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.231.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
16.231.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.231.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.231.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1282
16.231.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.231.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.231.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.232fix sph/stationary command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.232.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1282
16.232.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.232.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.232.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1283
16.232.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.232.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.232.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.233fix spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.233.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
16.233.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
16.233.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
16.233.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1285
16.233.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
16.233.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
16.233.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
16.234fix spring/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
16.234.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
16.234.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
16.234.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
16.234.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1286
16.234.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.234.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.234.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.235fix spring/rg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.235.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.235.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.235.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
16.235.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1288
16.235.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1288
16.235.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1288
16.235.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1288
16.236fix spring/self command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1288
16.236.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1288
16.236.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
16.236.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
16.236.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1289
16.236.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
16.236.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
16.236.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290

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 16.237fix srd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
16.237.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
16.237.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1291
16.237.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1291
16.237.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1294
16.237.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.237.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.237.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.238fix store/force command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.238.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.238.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.238.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1295
16.238.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1296
16.238.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
16.238.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
16.238.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
16.239fix store/state command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
16.239.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
16.239.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
16.239.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
16.239.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1298
16.239.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1298
16.239.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1298
16.239.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1298
16.240fix temp/berendsen command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1298
16.240.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1298
16.240.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
16.240.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
16.240.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1300
16.240.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1300
16.240.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1300
16.240.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1300
16.241fix temp/csvr command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
16.242fix temp/csld command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
16.242.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
16.242.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
16.242.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
16.242.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1302
16.242.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.242.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.242.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.243fix temp/rescale command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.243.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.243.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
16.243.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
16.243.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1305
16.243.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
16.243.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
16.243.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
16.244fix temp/rescale/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
16.244.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
16.244.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
16.244.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
16.244.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1306

l
 16.244.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
16.244.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
16.244.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
16.245fix tfmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1307
16.245.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1307
16.245.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1307
16.245.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1307
16.245.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1308
16.245.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
16.245.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
16.245.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
16.246fix thermal/conductivity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
16.246.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
16.246.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
16.246.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
16.246.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1310
16.246.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
16.246.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
16.246.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
16.247fix ti/spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
16.247.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
16.247.2Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1312
16.247.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1312
16.247.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1313
16.247.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1313
16.247.6Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1313
16.247.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1313
16.248fix tmd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
16.248.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
16.248.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
16.248.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
16.248.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1315
16.248.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1315
16.248.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1315
16.248.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1315
16.249fix ttm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1316
16.250fix ttm/mod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1316
16.250.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1316
16.250.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1317
16.250.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1317
16.250.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1319
16.250.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1320
16.250.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1320
16.250.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1320
16.251fix tune/kspace command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1320
16.251.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1320
16.251.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
16.251.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
16.251.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
16.251.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
16.251.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
16.252fix vector command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
16.252.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
16.252.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322

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 16.252.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
16.252.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1323
16.252.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
16.252.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
16.252.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
16.253fix viscosity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
16.253.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
16.253.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1325
16.253.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1325
16.253.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1326
16.253.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
16.253.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
16.253.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
16.254fix viscous command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
16.254.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
16.254.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
16.254.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
16.254.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1328
16.254.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
16.254.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
16.254.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
16.255fix wall/lj93 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.256fix wall/lj93/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.257fix wall/lj126 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.258fix wall/lj1043 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.259fix wall/colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.260fix wall/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.261fix wall/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.261.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
16.261.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1330
16.261.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1330
16.261.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1333
16.261.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1333
16.261.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1334
16.261.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1334
16.262fix wall/body/polygon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1334
16.262.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1334
16.262.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1335
16.262.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1335
16.262.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1335
16.262.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1335
16.262.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
16.262.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
16.263fix wall/body/polyhedron command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
16.263.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
16.263.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
16.263.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1337
16.263.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1337
16.263.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1337
16.263.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1337
16.263.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
16.264fix wall/ees command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
16.265fix wall/region/ees command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
16.265.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338

lii
 16.265.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
16.265.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1339
16.265.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
16.265.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
16.265.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
16.266fix wall/gran command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
16.266.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
16.266.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1341
16.266.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1341
16.266.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1343
16.266.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1343
16.266.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1343
16.266.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1343
16.267fix wall/gran/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1343
16.267.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1343
16.267.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1344
16.267.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1344
16.267.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1346
16.267.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
16.267.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
16.267.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
16.268fix wall/piston command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
16.268.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
16.268.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
16.268.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
16.268.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1349
16.268.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.268.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.268.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.269fix wall/reflect command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.270fix wall/reflect/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.270.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
16.270.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
16.270.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
16.270.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1351
16.270.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
16.270.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
16.270.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
16.271fix wall/reflect/stochastic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
16.271.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
16.271.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
16.271.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
16.271.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
16.271.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
16.271.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
16.272fix wall/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
16.272.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
16.272.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
16.272.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1355
16.272.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1356
16.272.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
16.272.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
16.272.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
16.273fix wall/srd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357

liii
 16.273.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
16.273.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1358
16.273.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1358
16.273.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1359
16.273.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1360
16.273.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1360
16.273.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1360
16.274fix widom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1360
16.274.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1360
16.274.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1361
16.274.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1361
16.274.4Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1362
16.274.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1363
16.274.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1363
16.274.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1363

17 Computes 1365
17.1 compute ackland/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1365
17.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1365
17.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1365
17.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1365
17.1.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.2 compute adf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1366
17.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1367
17.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1367
17.2.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.3 compute angle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.3.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.3.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.3.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.3.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.4 compute angle/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1370
17.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1371
17.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1371
17.4.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.4.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.4.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.4.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.5 compute angmom/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1372
17.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1373
17.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1373
17.5.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1373

liv
 17.5.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.5.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.5.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.6 compute basal/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.6.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.6.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.6.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.6.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.7 compute body/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1376
17.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1376
17.7.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1376
17.7.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.7.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.7.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8 compute bond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.8.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.8.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.8.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.9 compute bond/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1379
17.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1379
17.9.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1380
17.9.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.9.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.9.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.10 compute centro/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.10.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1382
17.10.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.10.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.10.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.11 compute chunk/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1385
17.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1385
17.11.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1391
17.11.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1391
17.11.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1391
17.11.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1391
17.12 compute chunk/spread/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1392
17.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1392
17.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1392

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 17.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1392
17.12.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1394
17.12.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1394
17.12.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.12.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.13 compute cluster/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.14 compute fragment/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.15 compute aggregate/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1395
17.15.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1396
17.15.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1396
17.15.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1396
17.15.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1397
17.16 compute cna/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1397
17.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1397
17.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1397
17.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1397
17.16.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.16.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.16.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.16.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.17 compute cnp/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1399
17.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1399
17.17.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.17.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.17.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.17.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.18 compute com command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.18.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.18.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.18.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.18.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.19 compute com/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1402
17.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1402
17.19.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1402
17.19.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.19.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.19.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20 compute contact/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403
17.20.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.20.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404

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 17.20.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.21 compute coord/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.22 compute coord/atom/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1405
17.22.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.23 compute damage/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.23.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.23.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.23.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.23.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.24 compute dihedral command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.24.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.24.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.24.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.24.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.25 compute dihedral/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1409
17.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1409
17.25.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.25.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.25.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.25.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.26 compute dilatation/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.26.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.26.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.26.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.26.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.27 compute dipole/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.27.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1411
17.27.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1412
17.27.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1412
17.27.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1412
17.27.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.27.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.27.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.28 compute displace/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.28.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.28.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413
17.28.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1413

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 17.28.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.28.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.28.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.28.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.29 compute dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1415
17.29.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1416
17.29.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1416
17.29.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1416
17.29.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1416
17.30 compute dpd/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.30.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31 compute edpd/temp/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1418
17.31.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.31.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.32 compute entropy/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.32.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.32.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.32.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1420
17.32.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.32.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.32.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.32.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.33 compute erotate/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1421
17.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.33.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.33.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.33.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.33.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.34 compute erotate/rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.35 compute erotate/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424

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 17.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.35.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1424
17.35.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.35.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.35.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.36 compute erotate/sphere/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.36.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.36.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.36.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.36.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.37 compute event/displace command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.37.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.37.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.37.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.37.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.37.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.37.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.37.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.38 compute fep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1428
17.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1428
17.38.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.38.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.38.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.38.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.39 compute global/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.39.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.39.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.39.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.39.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.40 compute group/group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1434
17.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.40.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.40.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.40.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.40.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.41 compute gyration command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.41.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.41.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.41.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.41.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.41.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.41.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.41.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438

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 17.42 compute gyration/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.42.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.42.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.42.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.42.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.43 compute gyration/shape command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1439
17.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.43.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.43.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.43.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.43.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.44 compute gyration/shape/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.44.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.44.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.44.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.44.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.44.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.44.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.44.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.45 compute heat/flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.45.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1444
17.45.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1445
17.45.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1445
17.45.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1445
17.46 compute hexorder/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1446
17.46.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1446
17.46.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1446
17.46.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1447
17.46.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1447
17.46.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.46.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.46.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.47 compute hma command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.47.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.47.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1448
17.47.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1449
17.47.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1450
17.47.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1450
17.47.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.47.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48 compute improper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.48.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452

lx
 17.48.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.48.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.49 compute improper/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.49.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.49.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.49.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.49.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.49.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.49.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.49.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.50 compute inertia/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.50.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.50.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.50.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.50.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51 compute ke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1455
17.51.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.51.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52 compute ke/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.52.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.52.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.53 compute ke/atom/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.53.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.53.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.53.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.53.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.54 compute ke/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.54.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.54.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.54.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.54.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.55 compute ke/rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.55.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.55.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.55.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460

lxi
 17.55.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.55.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.55.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.55.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.56 compute mesont command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1460
17.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.56.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.56.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.56.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.56.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.57 compute mliap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1462
17.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1462
17.57.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.57.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58 compute momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.58.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.59 compute msd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1465
17.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1465
17.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1465
17.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1465
17.59.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.59.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.59.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.59.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.60 compute msd/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.60.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.60.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.60.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.60.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.60.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.60.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.60.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.61 compute msd/nongauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.61.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1468
17.61.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.61.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.61.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.61.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.61.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.61.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1470
17.62 compute omega/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1470
17.62.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1470

lxii
 17.62.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1470
17.62.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1470
17.62.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.62.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.62.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.62.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.63 compute orientorder/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.64 compute orientorder/atom/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.64.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.64.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1472
17.64.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1472
17.64.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1473
17.64.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.64.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.64.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.65 compute pair command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1474
17.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1475
17.65.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1475
17.65.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1475
17.65.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.65.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.66 compute pair/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1476
17.66.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.66.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.66.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.66.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.67 compute pe command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.67.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.67.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.67.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.67.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.68 compute pe/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.68.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.68.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.68.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.68.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.69 compute plasticity/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.69.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.69.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.69.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482

lxiii
 17.69.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.70 compute pressure command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1483
17.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1483
17.70.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.70.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.70.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.70.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71 compute pressure/cylinder command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.71.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.71.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.71.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.72 compute pressure/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.72.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.72.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.72.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.73 compute property/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.73.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.73.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.73.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.73.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.73.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.73.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.73.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.74 compute property/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.74.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.74.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.74.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.74.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.74.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.74.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.74.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.75 compute property/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.75.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.75.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.75.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.75.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.75.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.75.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.75.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.76 compute ptm/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1495
17.76.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.76.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496

lxiv
 17.76.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.76.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.77 compute rdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.77.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.77.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.77.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.77.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.77.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.77.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.77.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.78 compute reduce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.79 compute reduce/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.79.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.79.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1500
17.79.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1500
17.79.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.79.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.79.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.79.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.80 compute reduce/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1503
17.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1503
17.80.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.80.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.80.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.80.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.81 compute rigid/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.81.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.81.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.81.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.81.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.81.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.81.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.81.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.82 compute saed command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.82.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.82.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.82.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1509
17.82.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.82.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.82.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.82.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.83 compute slice command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1511
17.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.83.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.83.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.83.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.83.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.84 compute smd/contact/radius command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513

lxv
 17.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.84.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.84.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.84.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.84.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.85 compute smd/damage command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.85.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.85.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.85.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.85.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.85.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.85.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.86 compute smd/hourglass/error command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.86.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1515
17.86.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.86.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.86.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.86.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.86.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.87 compute smd/internal/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.87.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.87.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.87.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.87.4 Output Info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.87.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.87.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.87.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.88 compute smd/plastic/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.88.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.88.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.88.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.89 compute smd/plastic/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.89.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.89.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.89.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.90 compute smd/rho command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.90.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.90.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.90.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.90.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.91 compute smd/tlsph/defgrad command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.91.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521

lxvi
 17.91.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.91.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.91.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.92 compute smd/tlsph/dt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.92.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.92.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.92.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.92.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.92.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.92.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.92.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.93 compute smd/tlsph/num/neighs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.93.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.93.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.93.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.93.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.94 compute smd/tlsph/shape command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.94.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.95 compute smd/tlsph/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.95.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.95.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.95.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.95.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.96 compute smd/tlsph/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.96.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.96.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.96.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.96.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.97 compute smd/tlsph/stress command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.97.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.97.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.97.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.97.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.97.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.97.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.97.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.98 compute smd/triangle/vertices command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.98.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.98.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528

lxvii
 17.98.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.98.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.98.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.98.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.98.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.99 compute smd/ulsph/effm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.99.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.99.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.99.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.99.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.99.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.99.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.99.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.100compute smd/ulsph/num/neighs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.100.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.100.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.100.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.100.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.100.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.100.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.100.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.101compute smd/ulsph/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.101.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.101.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.101.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.101.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.101.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.101.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.101.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.102compute smd/ulsph/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.102.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.102.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.102.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.102.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.102.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.102.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.102.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.103compute smd/ulsph/stress command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.103.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.103.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.103.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.103.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.103.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.103.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.103.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.104compute smd/vol command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.104.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1533
17.104.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.104.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.104.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.104.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.104.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.104.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.105compute sna/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534

lxviii
17.106compute snad/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.107compute snav/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.108compute snap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.108.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.108.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.108.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1536
17.108.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1538
17.108.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.108.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.108.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.109compute sph/e/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.109.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.109.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.109.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.109.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.109.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.109.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.109.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.110compute sph/rho/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.110.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.110.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.110.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.110.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.110.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.110.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.110.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.111compute sph/t/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.111.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.111.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.111.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.111.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.111.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.111.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.111.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.112compute spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.112.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.112.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1544
17.112.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1544
17.112.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1544
17.112.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1544
17.112.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.113compute stress/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.114compute centroid/stress/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.114.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.114.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.114.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.114.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1547
17.114.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.114.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.114.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.115compute stress/mop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.116compute stress/mop/profile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.116.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.116.2Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549

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 17.116.3Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549
17.116.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.116.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.116.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.117compute force/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.118compute heat/flux/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.119compute pe/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.120compute pe/mol/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.121compute stress/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.121.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1550
17.121.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.121.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.121.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.121.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.121.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.121.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122compute tdpd/cc/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.122.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.122.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.123compute temp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.124compute temp/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.124.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.124.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.124.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.124.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.124.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.124.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.124.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.125compute temp/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1555
17.125.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1555
17.125.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1555
17.125.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1555
17.125.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.125.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.125.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.125.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.126compute temp/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.126.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.126.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.126.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.126.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1558
17.126.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1558
17.126.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1559
17.126.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1559
17.127compute temp/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1559
17.127.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1559
17.127.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1559
17.127.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.127.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1561

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 17.127.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.127.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.127.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.128compute temp/com command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.128.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.128.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.128.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.128.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.128.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.128.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.128.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.129compute temp/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.129.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.129.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1564
17.129.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1564
17.129.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.129.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.129.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.129.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.130compute temp/deform command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.130.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.130.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.130.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1566
17.130.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.130.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.130.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.130.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.131compute temp/deform/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.131.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.131.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.131.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.131.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.131.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.131.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.131.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.132compute temp/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.132.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.132.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.132.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.132.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.132.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.132.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.132.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.133compute temp/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.133.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1569
17.133.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1570
17.133.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1570
17.133.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1570
17.133.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.133.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.133.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.134compute temp/partial command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.134.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.134.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571

lxxi
 17.134.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.134.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1572
17.134.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1572
17.134.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1572
17.134.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1572
17.135compute temp/profile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.135.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.135.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.135.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.135.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1574
17.135.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.135.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.135.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.136compute temp/ramp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.136.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.136.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.136.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.136.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.136.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.136.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.136.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.137compute temp/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.137.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.137.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.137.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.137.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.137.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.137.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.137.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.138compute temp/region/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.138.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1578
17.138.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.138.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.138.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.138.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.138.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.138.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.139compute temp/rotate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.139.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.139.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1580
17.139.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1580
17.139.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1580
17.139.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.139.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.139.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.140compute temp/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.140.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.140.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.140.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.140.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1582
17.140.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.140.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.140.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.141compute temp/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583

lxxii
 17.141.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.141.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.141.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.141.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.141.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.141.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.142compute ti command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.142.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.142.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.142.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1585
17.142.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1585
17.142.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.142.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.142.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.143compute torque/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.143.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.143.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.143.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.143.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.143.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.143.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.143.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.144compute vacf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.144.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.144.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1588
17.144.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1588
17.144.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1588
17.144.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1588
17.144.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.144.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.145compute vcm/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.145.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.145.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.145.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.145.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.145.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.145.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.145.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.146compute viscosity/cos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.146.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.146.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.146.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.146.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.146.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.146.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.146.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.147compute voronoi/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.147.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.147.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1593
17.147.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1593
17.147.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595
17.147.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595
17.147.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595
17.147.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595

lxxiii
 17.148compute xrd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595
17.148.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1595
17.148.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1596
17.148.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1596
17.148.4Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1598
17.148.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1598
17.148.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1598
17.148.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1598

18 Pair Styles 1599

18.1 pair_style adp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1599
18.2 pair_style adp/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1599
18.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1599
18.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1599
18.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1599
18.2.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1601
18.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1601
18.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1601
18.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1601
18.3 pair_style agni command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
18.4 pair_style agni/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
18.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
18.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
18.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
18.4.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1603
18.4.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
18.4.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
18.4.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
18.5 pair_style airebo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.6 pair_style airebo/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.7 pair_style airebo/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.8 pair_style airebo/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.9 pair_style airebo/morse/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.10 pair_style airebo/morse/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.11 pair_style rebo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.12 pair_style rebo/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.13 pair_style rebo/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1604
18.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1605
18.13.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1607
18.13.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
18.13.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
18.13.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
18.14 pair_style atm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
18.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
18.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1608
18.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1608
18.14.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1609
18.14.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
18.14.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
18.14.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
18.15 pair_style awpmd/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
18.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610

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 18.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1611
18.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1611
18.15.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1612
18.15.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.15.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.15.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.16 pair_style beck command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.17 pair_style beck/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.18 pair_style beck/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1612
18.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
18.18.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1613
18.18.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.18.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.18.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.19 pair_style body/nparticle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
18.19.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1615
18.19.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
18.19.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
18.19.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
18.20 pair_style body/rounded/polygon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
18.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
18.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
18.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
18.20.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1618
18.20.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
18.20.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
18.20.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
18.21 pair_style body/rounded/polyhedron command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
18.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
18.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
18.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
18.21.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1621
18.21.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.21.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.21.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.22 pair_style bop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
18.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1622
18.22.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1626
18.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
18.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
18.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
18.23 pair_style born command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.24 pair_style born/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.25 pair_style born/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.26 pair_style born/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.27 pair_style born/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.28 pair_style born/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628

lxxv
 18.29 pair_style born/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.30 pair_style born/coul/msm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.31 pair_style born/coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.32 pair_style born/coul/wolf/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.33 pair_style born/coul/wolf/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.34 pair_style born/coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
18.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
18.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
18.34.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1630
18.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.35 pair_style brownian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.36 pair_style brownian/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.37 pair_style brownian/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.38 pair_style brownian/poly/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
18.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
18.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
18.38.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1633
18.38.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1633
18.38.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1633
18.38.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1633
18.39 pair_style buck command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.40 pair_style buck/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.41 pair_style buck/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.42 pair_style buck/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.43 pair_style buck/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.44 pair_style buck/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.45 pair_style buck/coul/cut/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.46 pair_style buck/coul/cut/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.47 pair_style buck/coul/cut/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.48 pair_style buck/coul/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.49 pair_style buck/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.50 pair_style buck/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.51 pair_style buck/coul/long/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.52 pair_style buck/coul/long/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.53 pair_style buck/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.54 pair_style buck/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.55 pair_style buck/coul/msm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.55.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
18.55.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1635
18.55.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1635
18.55.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1637
18.55.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.55.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.55.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.56 pair_style buck6d/coul/gauss/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.57 pair_style buck6d/coul/gauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
18.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1638
18.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1638
18.57.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1639

lxxvi
 18.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.57.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.58 pair_style buck/long/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.59 pair_style buck/long/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
18.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1640
18.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1640
18.59.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1641
18.59.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1642
18.59.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1642
18.59.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1642
18.60 pair_style lj/charmm/coul/charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.61 pair_style lj/charmm/coul/charmm/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.62 pair_style lj/charmm/coul/charmm/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.63 pair_style lj/charmm/coul/charmm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.64 pair_style lj/charmm/coul/charmm/implicit command . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.65 pair_style lj/charmm/coul/charmm/implicit/kk command . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.66 pair_style lj/charmm/coul/charmm/implicit/omp command . . . . . . . . . . . . . . . . . . . . . . . 1643
18.67 pair_style lj/charmm/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.68 pair_style lj/charmm/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.69 pair_style lj/charmm/coul/long/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.70 pair_style lj/charmm/coul/long/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.71 pair_style lj/charmm/coul/long/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.72 pair_style lj/charmm/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.73 pair_style lj/charmm/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.74 pair_style lj/charmm/coul/msm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.75 pair_style lj/charmmfsw/coul/charmmfsh command . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.76 pair_style lj/charmmfsw/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1643
18.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
18.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645
18.76.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1646
18.76.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
18.76.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
18.76.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
18.77 pair_style lj/class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.78 pair_style lj/class2/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.79 pair_style lj/class2/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.80 pair_style lj/class2/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.81 pair_style lj/class2/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.82 pair_style lj/class2/coul/cut/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.83 pair_style lj/class2/coul/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.84 pair_style lj/class2/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.85 pair_style lj/class2/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.86 pair_style lj/class2/coul/long/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.87 pair_style lj/class2/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.87.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
18.87.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1649
18.87.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1649
18.87.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1650
18.87.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
18.87.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.87.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651

lxxvii
 18.88 pair_style colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.89 pair_style colloid/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.90 pair_style colloid/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1651
18.90.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1653
18.90.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.90.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.90.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.91 pair_style comb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.92 pair_style comb/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.93 pair_style comb3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1654
18.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
18.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
18.93.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1656
18.93.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
18.93.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
18.93.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
18.94 pair_style cosine/squared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
18.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
18.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
18.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
18.94.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1659
18.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1659
18.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1659
18.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1659
18.95 pair_style coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.96 pair_style coul/cut/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.97 pair_style coul/cut/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.98 pair_style coul/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.99 pair_style coul/debye command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.100pair_style coul/debye/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.101pair_style coul/debye/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.102pair_style coul/debye/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.103pair_style coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.104pair_style coul/dsf/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.105pair_style coul/dsf/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.106pair_style coul/dsf/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.107pair_style coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.108pair_style coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.109pair_style coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.110pair_style coul/long/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.111pair_style coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.112pair_style coul/msm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.113pair_style coul/streitz command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.114pair_style coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.115pair_style coul/wolf/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.116pair_style coul/wolf/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.117pair_style tip4p/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.118pair_style tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.119pair_style tip4p/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.120pair_style tip4p/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661

lxxviii
 18.120.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1661
18.120.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1662
18.120.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
18.120.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1665
18.120.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
18.120.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
18.120.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.121pair_style coul/diel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.122pair_style coul/diel/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.122.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.122.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.122.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
18.122.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1667
18.122.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
18.122.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
18.122.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
18.123pair_style coul/shield command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
18.123.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
18.123.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
18.123.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
18.123.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1669
18.123.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.123.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.123.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.124pair_style coul/slater/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.125pair_style coul/slater/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.125.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
18.125.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
18.125.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
18.125.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1670
18.125.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1671
18.125.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1671
18.125.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1671
18.126pair_style born/coul/dsf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.127pair_style born/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.128pair_style born/coul/long/cs/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.129pair_style born/coul/wolf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.130pair_style born/coul/wolf/cs/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.131pair_style buck/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.132pair_style coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.133pair_style coul/long/cs/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.134pair_style coul/wolf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.135pair_style lj/cut/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.136pair_style lj/class2/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.136.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1672
18.136.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1673
18.136.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1674
18.136.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1675
18.136.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
18.136.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
18.136.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
18.137pair_style lj/cut/dipole/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.138pair_style lj/cut/dipole/cut/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.139pair_style lj/cut/dipole/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676

lxxix
 18.140pair_style lj/sf/dipole/sf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.141pair_style lj/sf/dipole/sf/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.142pair_style lj/sf/dipole/sf/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.143pair_style lj/cut/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.144pair_style lj/cut/dipole/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.145pair_style lj/long/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.145.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
18.145.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1677
18.145.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1677
18.145.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1680
18.145.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.145.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.145.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.146pair_style dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.147pair_style dpd/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.148pair_style dpd/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.149pair_style dpd/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.150pair_style dpd/tstat command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.151pair_style dpd/tstat/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.152pair_style dpd/tstat/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.152.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
18.152.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1682
18.152.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1682
18.152.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1683
18.152.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.152.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.152.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.153pair_style dpd/fdt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.154pair_style dpd/fdt/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.155pair_style dpd/fdt/energy/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.155.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
18.155.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
18.155.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
18.155.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1686
18.155.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.155.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.156pair_style drip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.156.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.156.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.156.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1687
18.156.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1688
18.156.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
18.156.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
18.157pair_style dsmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
18.157.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
18.157.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
18.157.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
18.157.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1691
18.157.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
18.157.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
18.157.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
18.158pair_style e3b command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
18.158.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
18.158.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692

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 18.158.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
18.158.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1693
18.158.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
18.158.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1694
18.158.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1694
18.159pair_style eam command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.160pair_style eam/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.161pair_style eam/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.162pair_style eam/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.163pair_style eam/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.164pair_style eam/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.165pair_style eam/alloy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.166pair_style eam/alloy/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.167pair_style eam/alloy/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.168pair_style eam/alloy/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.169pair_style eam/alloy/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.170pair_style eam/alloy/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.171pair_style eam/cd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.172pair_style eam/cd/old command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.173pair_style eam/fs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.174pair_style eam/fs/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.175pair_style eam/fs/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.176pair_style eam/fs/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.177pair_style eam/fs/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.178pair_style eam/fs/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.178.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
18.178.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1697
18.178.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1697
18.178.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1702
18.178.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1702
18.178.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1702
18.178.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1702
18.179pair_style edip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.180pair_style edip/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.181pair_style edip/multi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.181.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.181.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.181.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
18.181.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1705
18.181.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
18.181.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
18.181.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
18.182pair_style eff/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
18.182.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
18.182.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
18.182.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
18.182.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1709
18.182.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1709
18.182.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.182.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.183pair_style eim command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.184pair_style eim/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.184.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.184.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710

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 18.184.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
18.184.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1712
18.184.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.184.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.185pair_style exp6/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.186pair_style exp6/rx/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.186.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.186.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.186.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
18.186.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1715
18.186.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1715
18.186.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.186.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187pair_style extep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.187.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
18.188pair_style lj/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.189pair_style lj/cut/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.190pair_style lj/cut/coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.191pair_style lj/cut/coul/cut/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.192pair_style lj/cut/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.193pair_style lj/cut/coul/long/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.194pair_style lj/cut/tip4p/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.195pair_style lj/cut/tip4p/long/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.196pair_style lj/charmm/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.197pair_style lj/charmm/coul/long/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.198pair_style lj/class2/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.199pair_style lj/class2/coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.200pair_style lj/class2/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.201pair_style coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.202pair_style coul/cut/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.203pair_style coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.204pair_style coul/long/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.205pair_style tip4p/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.206pair_style tip4p/long/soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.207pair_style morse/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.207.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1718
18.207.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1720
18.207.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1721
18.207.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1724
18.207.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1724
18.207.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1724
18.207.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.208pair_style gauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.209pair_style gauss/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.210pair_style gauss/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.211pair_style gauss/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.212pair_style gauss/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.212.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.212.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725

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 18.212.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.212.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1726
18.212.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1727
18.212.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1727
18.212.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1727
18.213pair_style gayberne command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.214pair_style gayberne/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.215pair_style gayberne/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.216pair_style gayberne/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.216.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.216.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.216.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.216.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1730
18.216.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.216.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.216.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.217pair_style gran/hooke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.218pair_style gran/hooke/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.219pair_style gran/hooke/history command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.220pair_style gran/hooke/history/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.221pair_style gran/hooke/history/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.222pair_style gran/hertz/history command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.223pair_style gran/hertz/history/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.223.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.223.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.223.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.223.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1734
18.223.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1734
18.223.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.223.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.224pair_style granular command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.224.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.224.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.224.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.224.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1742
18.224.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1743
18.224.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1743
18.224.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1743
18.224.8References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1743
18.225pair_style lj/gromacs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.226pair_style lj/gromacs/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.227pair_style lj/gromacs/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.228pair_style lj/gromacs/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.229pair_style lj/gromacs/coul/gromacs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.230pair_style lj/gromacs/coul/gromacs/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.231pair_style lj/gromacs/coul/gromacs/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.231.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.231.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1745
18.231.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1745
18.231.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1746
18.231.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1746
18.231.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1746
18.231.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747
18.232pair_style gw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747

lxxxiii
 18.233pair_style gw/zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747
18.233.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747
18.233.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747
18.233.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1747
18.233.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1748
18.233.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1748
18.233.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1748
18.233.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1748
18.234pair_style hbond/dreiding/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.235pair_style hbond/dreiding/lj/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.236pair_style hbond/dreiding/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.237pair_style hbond/dreiding/morse/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.237.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.237.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.237.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1749
18.237.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1752
18.237.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.237.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.237.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.238pair_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.239pair_style hybrid/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.240pair_style hybrid/overlay command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.241pair_style hybrid/overlay/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.241.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.241.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.241.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1754
18.241.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1758
18.241.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.241.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.241.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.242pair_style ilp/graphene/hbn command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.242.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.242.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.242.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.242.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1760
18.242.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1760
18.242.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.242.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.243pair_style kim command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.243.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.243.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.243.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.243.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1762
18.243.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.243.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.243.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.244pair_style kolmogorov/crespi/full command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.244.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.244.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.244.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.244.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1764
18.244.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.244.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.244.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765

lxxxiv
18.245pair_style kolmogorov/crespi/z command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.245.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.245.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.245.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.245.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.245.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.245.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.246pair_style lcbop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.246.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.246.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.246.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.246.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1767
18.246.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.246.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.246.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.247pair_style lebedeva/z command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.247.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.247.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.247.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.247.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.247.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.247.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.248pair_style line/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.248.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.248.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.248.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.248.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1771
18.248.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.248.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.248.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.249pair_style list command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.249.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.249.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.249.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.249.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1773
18.249.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.249.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.249.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.250pair_style lj/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.250.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.250.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.250.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.250.4Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.250.5Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1775
18.250.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.250.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.251pair_style lj96/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.252pair_style lj96/cut/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.253pair_style lj96/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.253.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.253.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.253.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.253.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1777
18.253.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777

lxxxv
 18.253.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.253.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.254pair_style lj/cubic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.255pair_style lj/cubic/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.256pair_style lj/cubic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.256.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.256.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.256.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.256.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1779
18.256.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.256.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.256.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.257pair_style lj/cut/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.258pair_style lj/cut/coul/debye command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.259pair_style lj/cut/coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.260pair_style lj/cut/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.261pair_style lj/cut/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.262pair_style lj/cut/coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.262.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.262.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.262.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.262.4Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.262.5Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1783
18.262.6Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1783
18.262.7Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1783
18.262.8Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.263pair_style lj/cut/tip4p/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.264pair_style lj/cut/tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.264.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.264.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.264.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.264.4Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.264.5Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1786
18.264.6Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.264.7Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.264.8Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.265pair_style lj/expand command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.266pair_style lj/expand/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.267pair_style lj/expand/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.268pair_style lj/expand/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.269pair_style lj/expand/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.270pair_style lj/expand/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.270.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.270.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.270.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.270.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1788
18.270.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.270.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.270.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.271pair_style lj/long/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.272pair_style lj/long/coul/long/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.273pair_style lj/long/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.274pair_style lj/long/coul/long/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.275pair_style lj/long/tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789

lxxxvi
18.276pair_style lj/long/tip4p/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.276.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.276.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.276.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.276.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1792
18.276.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.276.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.276.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.277pair_style lj/smooth command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.278pair_style lj/smooth/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.278.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.278.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.278.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.278.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1794
18.278.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.278.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.278.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.279pair_style lj/smooth/linear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.280pair_style lj/smooth/linear/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.280.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.280.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1795
18.280.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1795
18.280.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1795
18.280.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.280.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.280.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.281pair_style lj/switch3/coulgauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.281.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.281.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.281.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.281.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1797
18.281.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.281.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.281.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.282pair_style local/density command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.282.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.282.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.282.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.282.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1801
18.282.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.282.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.282.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.283pair_style lubricate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.284pair_style lubricate/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.285pair_style lubricate/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.286pair_style lubricate/poly/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.286.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.286.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.286.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.286.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1804
18.286.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.286.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.286.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.287pair_style lubricateU command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805

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 18.288pair_style lubricateU/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.288.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.288.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.288.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.288.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1807
18.288.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.288.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.288.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.289pair_style lj/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.290pair_style buck/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.291pair_style lennard/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.291.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.291.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.291.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.291.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1810
18.291.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.291.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.291.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.292pair_style meam/spline command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.293pair_style meam/spline/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.293.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.293.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1811
18.293.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1811
18.293.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1812
18.293.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1812
18.293.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.293.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.294pair_style meam/sw/spline command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.294.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.294.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.294.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1813
18.294.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1814
18.294.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.294.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.294.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.295pair_style meam/c command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.295.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.295.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.295.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.295.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1820
18.295.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.295.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.295.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.296pair_style mesocnt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.296.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.296.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.296.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.296.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1823
18.296.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.296.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.296.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.297pair_style edpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.298pair_style mdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.299pair_style mdpd/rhosum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823

lxxxviii
18.300pair_style tdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.300.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.300.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.300.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.300.4Example scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.300.5Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1829
18.300.6Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.300.7Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.300.8Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.301pair_style mesont/tpm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1830
18.301.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1830
18.301.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1830
18.301.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1830
18.301.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.301.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.302pair_style mgpt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.302.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.302.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.302.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.302.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1834
18.302.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.302.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.302.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.303pair_style mie/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.304pair_style mie/cut/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.304.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.304.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.304.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.304.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1836
18.304.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.304.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.304.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.305pair_style mliap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.305.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.305.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.305.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.305.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1838
18.305.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.305.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.305.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.306pair_style mm3/switch3/coulgauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.306.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.306.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.306.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.306.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1840
18.306.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.306.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.306.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.307pair_style momb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.307.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.307.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.307.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1841
18.307.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1841
18.307.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1841

lxxxix
 18.307.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1841
18.308pair_style morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.309pair_style morse/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.310pair_style morse/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.311pair_style morse/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.312pair_style morse/smooth/linear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.313pair_style morse/smooth/linear/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.314pair_style morse/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.314.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.314.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.314.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.314.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1843
18.314.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.314.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.314.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.315pair_style multi/lucy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.315.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.315.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.315.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.315.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1846
18.315.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.315.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.315.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.316pair_style multi/lucy/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.317pair_style multi/lucy/rx/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.317.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.317.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.317.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.317.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1849
18.317.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.317.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.317.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.318pair_style nb3b/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.318.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.318.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.318.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.318.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.318.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.318.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.319pair_style nm/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.320pair_style nm/cut/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.321pair_style nm/cut/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.322pair_style nm/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.323pair_style nm/cut/coul/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.324pair_style nm/cut/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.324.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.324.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1852
18.324.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.324.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1853
18.324.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.324.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.324.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.325pair_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.325.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854

xc
 18.325.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.325.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.325.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.325.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.325.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.326pair_style oxdna/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.327pair_style oxdna/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.328pair_style oxdna/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.329pair_style oxdna/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.330pair_style oxdna/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.330.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1855
18.330.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1856
18.330.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1856
18.330.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.330.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.330.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.331pair_style oxdna2/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.332pair_style oxdna2/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.333pair_style oxdna2/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.334pair_style oxdna2/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.335pair_style oxdna2/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.336pair_style oxdna2/dh command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.336.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.336.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.336.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.336.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.336.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.336.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.337pair_style oxrna2/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.338pair_style oxrna2/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.339pair_style oxrna2/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.340pair_style oxrna2/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.341pair_style oxrna2/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.342pair_style oxrna2/dh command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.342.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.342.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.342.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1862
18.342.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1862
18.342.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1862
18.342.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.343pair_style peri/pmb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.344pair_style peri/pmb/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.345pair_style peri/lps command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.346pair_style peri/lps/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.347pair_style peri/ves command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.348pair_style peri/eps command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.348.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.348.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.348.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1864
18.348.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1865
18.348.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.348.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.348.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.349pair_style polymorphic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866

xci
 18.349.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.349.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.349.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1867
18.349.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1871
18.349.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1871
18.349.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1871
18.350pair_style python command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1871
18.350.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1871
18.350.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.350.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.350.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1874
18.350.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1874
18.350.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1874
18.350.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.351pair_style quip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.351.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.351.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.351.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.351.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1876
18.351.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.351.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.352pair_style reax/c command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.353pair_style reax/c/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.354pair_style reax/c/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.354.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.354.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1877
18.354.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1877
18.354.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1880
18.354.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.354.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.354.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.355pair_style resquared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.356pair_style resquared/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.357pair_style resquared/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.357.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.357.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.357.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.357.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1883
18.357.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.357.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.357.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.358pair_style lj/sdk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.359pair_style lj/sdk/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.360pair_style lj/sdk/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.361pair_style lj/sdk/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.362pair_style lj/sdk/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.363pair_style lj/sdk/coul/long/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.364pair_style lj/sdk/coul/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.365pair_style lj/sdk/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.366pair_style lj/sdk/coul/msm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.366.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.366.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.366.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.366.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1887

xcii
 18.366.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.366.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.366.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.367pair_style sdpd/taitwater/isothermal command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.367.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.367.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.367.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.367.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1889
18.367.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.367.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.367.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.368pair_style smd/hertz command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.368.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.368.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.368.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.368.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1890
18.368.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.368.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.368.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.369pair_style smd/tlsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.369.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.369.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.369.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.369.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1891
18.369.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.369.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.369.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.370pair_style smd/tri_surface command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1892
18.370.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.370.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.371pair_style smd/ulsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.371.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.371.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.371.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.371.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1894
18.371.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.371.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.371.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.372pair_style smtbq command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.372.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.372.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.372.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.372.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1898
18.372.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.372.6Citing this work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.373pair_style snap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.374pair_style snap/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.374.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.374.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899

xciii
 18.374.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.374.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1901
18.374.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.374.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.374.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.375pair_style soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.376pair_style soft/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.377pair_style soft/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.377.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.377.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.377.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1903
18.377.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1904
18.377.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.377.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.377.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.378pair_style sph/heatconduction command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.378.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.378.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1904
18.378.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.378.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1905
18.378.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.378.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.378.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.379pair_style sph/idealgas command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.379.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1905
18.379.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1906
18.379.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1906
18.379.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1906
18.379.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1906
18.379.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1906
18.379.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.380pair_style sph/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.380.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.380.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.380.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.380.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1907
18.380.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.380.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.380.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.381pair_style sph/rhosum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.381.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.381.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.381.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.381.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1909
18.381.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.381.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.381.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.382pair_style sph/taitwater command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.382.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.382.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.382.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.382.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1910
18.382.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.382.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910

xciv
 18.382.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.383pair_style sph/taitwater/morris command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.383.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.383.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.383.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.383.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1911
18.383.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.383.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.383.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.384pair_style spin/dipole/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.385pair_style spin/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.385.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.385.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.385.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.385.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.385.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.385.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.386pair_style spin/dmi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.386.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.386.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.386.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1914
18.386.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1914
18.386.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1914
18.386.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.387pair_style spin/exchange command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.387.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.387.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.387.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.387.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.387.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.387.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.388pair_style spin/magelec command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.388.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.388.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.388.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.388.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.388.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.388.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.389pair_style spin/neel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.389.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.389.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.389.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.389.4Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.389.5Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.389.6Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.390pair_style srp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.390.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.390.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.390.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.390.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1921
18.390.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1921
18.390.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1921
18.390.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.391pair_style sw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922

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 18.392pair_style sw/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.393pair_style sw/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.394pair_style sw/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.395pair_style sw/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.395.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.395.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.395.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.395.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1924
18.395.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.395.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.395.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.396pair_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.397pair_style table/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.398pair_style table/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.399pair_style table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.399.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.399.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.399.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.399.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1928
18.399.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.399.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.399.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.400pair_style table/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.401pair_style table/rx/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.401.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.401.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.401.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.401.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1932
18.401.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1932
18.401.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1932
18.401.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1932
18.402pair_style tersoff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.403pair_style tersoff/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.404pair_style tersoff/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.405pair_style tersoff/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.406pair_style tersoff/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.407pair_style tersoff/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.408pair_style tersoff/table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.408.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.408.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.408.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1934
18.408.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1936
18.408.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.408.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.408.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.409pair_style tersoff/mod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.410pair_style tersoff/mod/c command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.411pair_style tersoff/mod/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.412pair_style tersoff/mod/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.413pair_style tersoff/mod/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.414pair_style tersoff/mod/c/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.414.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.414.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938
18.414.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938

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 18.414.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1940
18.414.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.414.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.414.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.415pair_style tersoff/zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.416pair_style tersoff/zbl/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.417pair_style tersoff/zbl/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.418pair_style tersoff/zbl/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.418.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.418.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.418.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.418.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1945
18.418.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.418.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.418.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.419pair_style thole command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.420pair_style lj/cut/thole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.421pair_style lj/cut/thole/long/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.421.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.421.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.421.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1946
18.421.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1948
18.421.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.421.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.421.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.422pair_style tri/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.422.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.422.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.422.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.422.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1950
18.422.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.422.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.422.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.423pair_style ufm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.424pair_style ufm/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.425pair_style ufm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.426pair_style ufm/opt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.426.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.426.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.426.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.426.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1952
18.426.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.426.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.426.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.427pair_style vashishta command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.428pair_style vashishta/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.429pair_style vashishta/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.430pair_style vashishta/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.431pair_style vashishta/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.432pair_style vashishta/table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.432.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.432.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.432.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.432.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1956

xcvii
 18.432.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.432.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.432.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.433pair_style yukawa command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.434pair_style yukawa/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.435pair_style yukawa/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.436pair_style yukawa/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.436.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.436.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.436.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.436.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1958
18.436.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.436.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.436.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.437pair_style yukawa/colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.438pair_style yukawa/colloid/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.439pair_style yukawa/colloid/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.439.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.439.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1959
18.439.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1959
18.439.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1960
18.439.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.439.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.439.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.440pair_style zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.441pair_style zbl/gpu command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.442pair_style zbl/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.443pair_style zbl/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.443.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.443.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.443.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.443.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1962
18.443.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.443.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.443.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.444pair_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.444.1Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.444.2Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.444.3Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.444.4Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . . . 1964
18.444.5Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.444.6Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.444.7Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964

19 Bond Styles 1965

19.1 bond_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.2 bond_style class2/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.3 bond_style class2/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
19.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966

xcviii
19.4 bond_style fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.5 bond_style fene/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.6 bond_style fene/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.7 bond_style fene/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1966
19.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967
19.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967
19.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967
19.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.8 bond_style fene/expand command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.9 bond_style fene/expand/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
19.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.10 bond_style gromos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.11 bond_style gromos/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
19.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1970
19.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1970
19.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1970
19.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1970
19.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1970
19.12 bond_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.13 bond_style harmonic/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.14 bond_style harmonic/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.15 bond_style harmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
19.15.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.15.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.15.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.16 bond_style harmonic/shift command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.17 bond_style harmonic/shift/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1972
19.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.18 bond_style harmonic/shift/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.19 bond_style harmonic/shift/cut/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1974
19.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1974
19.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1974
19.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1974
19.20 bond_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975

xcix
 19.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21 bond_style mm3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.21.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.22 bond_style morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.23 bond_style morse/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24 bond_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.24.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.24.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.25 bond_style nonlinear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.26 bond_style nonlinear/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1979
19.26.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.26.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.26.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.27 bond_style oxdna/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.28 bond_style oxdna2/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.29 bond_style oxrna2/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1980
19.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.29.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.29.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.29.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.30 bond_style quartic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.31 bond_style quartic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.31.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1983
19.31.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.31.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.32 bond_style special command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.32.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984

c
 19.32.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.32.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.32.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.32.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.32.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.33 bond_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.34 bond_style table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.34.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 1987
19.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1987
19.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35 bond_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.35.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.35.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989

20 Angle Styles 1991

20.1 angle_style charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.2 angle_style charmm/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.3 angle_style charmm/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.4 angle_style charmm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1991
20.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.5 angle_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.6 angle_style class2/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.7 angle_style class2/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.8 angle_style class2/p6 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
20.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1993
20.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1993
20.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1994
20.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1994
20.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.9 angle_style cosine command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.10 angle_style cosine/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.11 angle_style cosine/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
20.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.12 angle_style cosine/buck6d command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996

ci
 20.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
20.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.13 angle_style cosine/delta command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.14 angle_style cosine/delta/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1997
20.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.15 angle_style cosine/periodic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.16 angle_style cosine/periodic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1998
20.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1999
20.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1999
20.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1999
20.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.17 angle_style cosine/shift command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.18 angle_style cosine/shift/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
20.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.18.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.18.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.19 angle_style cosine/shift/exp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.20 angle_style cosine/shift/exp/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
20.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.21 angle_style cosine/squared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.22 angle_style cosine/squared/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
20.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.22.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.22.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.22.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.23 angle_style cross command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
20.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
20.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
20.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
20.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
20.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
20.24 angle_style dipole command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
20.25 angle_style dipole/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005

cii
 20.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
20.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
20.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
20.25.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
20.25.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
20.25.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
20.26 angle_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
20.27 angle_style fourier/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
20.27.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
20.27.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
20.27.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
20.27.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.27.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.27.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.28 angle_style fourier/simple command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.29 angle_style fourier/simple/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
20.29.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.29.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.29.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.30 angle_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.31 angle_style harmonic/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.32 angle_style harmonic/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.33 angle_style harmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
20.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.33.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.33.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.33.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.34 angle_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
20.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
20.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
20.34.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.34.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.34.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.35 angle_style mm3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
20.35.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.35.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.35.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36 angle_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
20.36.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
20.37 angle_style quartic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014

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 20.38 angle_style quartic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
20.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
20.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
20.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
20.38.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.38.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.38.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.39 angle_style sdk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.40 angle_style sdk/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2015
20.40.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.40.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.40.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.41 angle_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.42 angle_style table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
20.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2017
20.42.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 2018
20.42.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2018
20.42.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2018
20.42.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2018
20.43 angle_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019
20.43.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2019

21 Dihedral Styles 2021

21.1 dihedral_style charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.2 dihedral_style charmm/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.3 dihedral_style charmm/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.4 dihedral_style charmm/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.5 dihedral_style charmmfsw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
21.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.6 dihedral_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.7 dihedral_style class2/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.8 dihedral_style class2/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
21.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2024
21.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2024
21.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
21.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
21.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
21.9 dihedral_style cosine/shift/exp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026

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21.10 dihedral_style cosine/shift/exp/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
21.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
21.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
21.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
21.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.11 dihedral_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.12 dihedral_style fourier/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.13 dihedral_style fourier/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2028
21.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.14 dihedral_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.15 dihedral_style harmonic/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.16 dihedral_style harmonic/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.17 dihedral_style harmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
21.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030
21.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030
21.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030
21.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.18 dihedral_style helix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.19 dihedral_style helix/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
21.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.20 dihedral_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
21.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
21.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
21.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
21.21 dihedral_style multi/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
21.22 dihedral_style multi/harmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
21.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
21.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
21.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
21.22.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.22.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.22.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.23 dihedral_style nharmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.24 dihedral_style nharmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035
21.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2035

cv
 21.24.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.24.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.24.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.25 dihedral_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2036
21.25.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.25.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.25.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.26 dihedral_style opls command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.27 dihedral_style opls/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.28 dihedral_style opls/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.29 dihedral_style opls/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
21.29.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.29.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.29.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.30 dihedral_style quadratic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.31 dihedral_style quadratic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
21.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
21.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
21.31.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
21.31.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
21.31.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
21.32 dihedral_style spherical command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
21.32.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
21.32.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
21.32.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
21.32.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
21.32.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
21.32.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.33 dihedral_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.34 dihedral_style table/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
21.34.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 2044
21.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
21.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
21.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
21.35 dihedral_style table/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
21.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
21.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
21.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
21.35.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . . . 2047
21.35.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2047
21.35.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.35.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.36 dihedral_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048

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 21.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.36.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
21.36.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2049
21.36.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2049

22 Improper Styles 2051

22.1 improper_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.2 improper_style class2/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.3 improper_style class2/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
22.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.4 improper_style cossq command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.5 improper_style cossq/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2053
22.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.6 improper_style cvff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.7 improper_style cvff/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.8 improper_style cvff/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2054
22.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
22.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
22.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
22.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.9 improper_style distance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
22.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.10 improper_style distharm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2057
22.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.11 improper_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.12 improper_style fourier/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
22.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060

cvii
 22.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.13 improper_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.14 improper_style harmonic/intel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.15 improper_style harmonic/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.16 improper_style harmonic/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2060
22.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
22.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
22.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
22.17 improper_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
22.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
22.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
22.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
22.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
22.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
22.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
22.18 improper_style inversion/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2063
22.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2063
22.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2063
22.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2063
22.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.18.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.18.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19 improper_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
22.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.20 improper_style ring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.21 improper_style ring/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
22.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.22 improper_style sqdistharm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
22.22.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.22.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.22.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.23 improper_style umbrella command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.24 improper_style umbrella/omp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
22.24.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
22.24.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.24.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069

cviii
 22.25 improper_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.25.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
22.25.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2070
22.25.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2070

23 Indices and tables 2071

Bibliography 2073

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 Part I

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 LAMMPS Documentation

What is a LAMMPS version?

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.
LAMMPS is a classical molecular dynamics simulation code with a focus on materials modeling. It was designed to
run efficiently on parallel computers. It was developed originally at Sandia National Laboratories, a US Department
of Energy facility. The majority of funding for LAMMPS has come from the US Department of Energy (DOE).
LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License (GPL).
The LAMMPS website has a variety of information about the code. It includes links to an on-line version of this man-
ual, a mailing list where users can post questions, and a GitHub site where all LAMMPS development is coordinated.

The content for this manual is part of the LAMMPS distribution. You can build a local copy of the Manual as HTML
pages or a PDF file, by following the steps on the Manual build doc page. There is also a Developer.pdf document
which gives a brief description of the basic code structure of LAMMPS.

Once you are familiar with LAMMPS, you may want to bookmark this page since it gives quick access to a doc page
for every LAMMPS command.

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LAMMPS Documentation

4
 CHAPTER

ONE

INTRODUCTION

These pages provide a brief introduction to LAMMPS.

1.1 Overview of LAMMPS

LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous
state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or
macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2d
or 3d systems with only a few particles up to millions or billions.
LAMMPS can be built and run on a laptop or desktop machine, but is designed for parallel computers. It will run
on any parallel machine that supports the MPI message-passing library. This includes shared-memory boxes and
distributed-memory clusters and supercomputers.
LAMMPS is written in C++. Earlier versions were written in F77 and F90. See the History page of the website for
details. All versions can be downloaded from the LAMMPS website.
LAMMPS is designed to be easy to modify or extend with new capabilities, such as new force fields, atom types,
boundary conditions, or diagnostics. See the Modify doc page for more details.
In the most general sense, LAMMPS integrates Newton’s equations of motion for a collection of interacting particles.
A single particle can be an atom or molecule or electron, a coarse-grained cluster of atoms, or a mesoscopic or
macroscopic clump of material. The interaction models that LAMMPS includes are mostly short-range in nature;
some long-range models are included as well.
LAMMPS uses neighbor lists to keep track of nearby particles. The lists are optimized for systems with particles that
are repulsive at short distances, so that the local density of particles never becomes too large. This is in contrast to
methods used for modeling plasma or gravitational bodies (e.g. galaxy formation).
On parallel machines, LAMMPS uses spatial-decomposition techniques to partition the simulation domain into small
sub-domains of equal computational cost, one of which is assigned to each processor. Processors communicate and
store “ghost” atom information for atoms that border their sub-domain.

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LAMMPS Documentation

1.2 What does a LAMMPS version mean

The LAMMPS “version” is the date when it was released, such as 1 May 2014. LAMMPS is updated continuously.
Whenever we fix a bug or add a feature, we release it in the next patch release, which are typically made every couple
of weeks. Info on patch releases are on this website page. Every few months, the latest patch release is subjected to
more thorough testing and labeled as a stable version.
Each version of LAMMPS contains all the features and bug-fixes up to and including its version date.
The version date is printed to the screen and logfile every time you run LAMMPS. It is also in the file src/version.h
and in the LAMMPS directory name created when you unpack a tarball. And it is on the first page of the manual.
• If you browse the HTML doc pages on the LAMMPS WWW site, they always describe the most current patch
release of LAMMPS.
• If you browse the HTML doc pages included in your tarball, they describe the version you have, which may be
older.

1.3 LAMMPS features

LAMMPS is a classical molecular dynamics (MD) code with these general classes of functionality:
1. General features
2. Particle and model types
3. Interatomic potentials (force fields)
4. Atom creation
5. Ensembles, constraints, and boundary conditions
6. Integrators
7. Diagnostics
8. Output
9. Multi-replica models
10. Pre- and post-processing
11. Specialized features (beyond MD itself)

1.3.1 General features

• runs on a single processor or in parallel

• distributed-memory message-passing parallelism (MPI)
• spatial-decomposition of simulation domain for parallelism
• open-source distribution
• highly portable C++
• optional libraries used: MPI and single-processor FFT
• GPU (CUDA and OpenCL), Intel Xeon Phi, and OpenMP support for many code features

6 Chapter 1. Introduction
 LAMMPS Documentation

• easy to extend with new features and functionality

• runs from an input script
• syntax for defining and using variables and formulas
• syntax for looping over runs and breaking out of loops
• run one or multiple simulations simultaneously (in parallel) from one script
• build as library, invoke LAMMPS through library interface or provided Python wrapper
• couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both

1.3.2 Particle and model types

(atom style command)

• atoms
• coarse-grained particles (e.g. bead-spring polymers)
• united-atom polymers or organic molecules
• all-atom polymers, organic molecules, proteins, DNA
• metals
• granular materials
• coarse-grained mesoscale models
• finite-size spherical and ellipsoidal particles
• finite-size line segment (2d) and triangle (3d) particles
• point dipole particles
• rigid collections of particles
• hybrid combinations of these

1.3.3 Interatomic potentials (force fields)

(pair style, bond style, angle style, dihedral style, improper style, kspace style commands)
• pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, class 2 (COM-
PASS), hydrogen bond, tabulated
• charged pairwise potentials: Coulombic, point-dipole
• many-body potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM),
EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body
polymorphic
• long-range interactions for charge, point-dipoles, and LJ dispersion: Ewald, Wolf, PPPM (similar to particle-
mesh Ewald)
• polarization models: QEq, core/shell model, Drude dipole model
• charge equilibration (QEq via dynamic, point, shielded, Slater methods)
• coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
• mesoscopic potentials: granular, Peridynamics, SPH

1.3. LAMMPS features 7

LAMMPS Documentation

• electron force field (eFF, AWPMD)

• bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
• angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, class 2 (COMPASS)
• dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
• improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS)
• polymer potentials: all-atom, united-atom, bead-spring, breakable
• water potentials: TIP3P, TIP4P, SPC
• implicit solvent potentials: hydrodynamic lubrication, Debye
• force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS op-
tions
• access to the OpenKIM Repository of potentials via kim_init, kim_interactions, and kim_query commands
• hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
• overlaid potentials: superposition of multiple pair potentials

1.3.4 Atom creation

(read_data, lattice, create_atoms, delete_atoms, displace_atoms, replicate commands)

• read in atom coords from files
• create atoms on one or more lattices (e.g. grain boundaries)
• delete geometric or logical groups of atoms (e.g. voids)
• replicate existing atoms multiple times
• displace atoms

1.3.5 Ensembles, constraints, and boundary conditions

(fix command)
• 2d or 3d systems
• orthogonal or non-orthogonal (triclinic symmetry) simulation domains
• constant NVE, NVT, NPT, NPH, Parrinello/Rahman integrators
• thermostatting options for groups and geometric regions of atoms
• pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
• simulation box deformation (tensile and shear)
• harmonic (umbrella) constraint forces
• rigid body constraints
• SHAKE bond and angle constraints
• Monte Carlo bond breaking, formation, swapping
• atom/molecule insertion and deletion
• walls of various kinds

8 Chapter 1. Introduction
 LAMMPS Documentation

• non-equilibrium molecular dynamics (NEMD)

• variety of additional boundary conditions and constraints

1.3.6 Integrators

(run, run_style, minimize commands)

• velocity-Verlet integrator
• Brownian dynamics
• rigid body integration
• energy minimization via conjugate gradient or steepest descent relaxation
• rRESPA hierarchical timestepping
• rerun command for post-processing of dump files

1.3.7 Diagnostics

• see various flavors of the fix and compute commands

1.3.8 Output

(dump, restart commands)

• log file of thermodynamic info
• text dump files of atom coords, velocities, other per-atom quantities
• binary restart files
• parallel I/O of dump and restart files
• per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)
• user-defined system-wide (log file) or per-atom (dump file) calculations
• spatial and time averaging of per-atom quantities
• time averaging of system-wide quantities
• atom snapshots in native, XYZ, XTC, DCD, CFG formats

1.3.9 Multi-replica models

• nudged elastic band

• parallel replica dynamics
• temperature accelerated dynamics
• parallel tempering

1.3. LAMMPS features 9

LAMMPS Documentation

1.3.10 Pre- and post-processing

• A handful of pre- and post-processing tools are packaged with LAMMPS, some of which can convert input and
output files to/from formats used by other codes; see the Toos doc page.
• Our group has also written and released a separate toolkit called Pizza.py which provides tools for doing setup,
analysis, plotting, and visualization for LAMMPS simulations. Pizza.py is written in Python and is available for
download from the Pizza.py WWW site.

1.3.11 Specialized features

LAMMPS can be built with optional packages which implement a variety of additional capabilities. See the Packages
doc page for details.
These are LAMMPS capabilities which you may not think of as typical classical MD options:
• static and dynamic load-balancing
• generalized aspherical particles
• stochastic rotation dynamics (SRD)
• real-time visualization and interactive MD
• calculate virtual diffraction patterns
• atom-to-continuum coupling with finite elements
• coupled rigid body integration via the POEMS library
• QM/MM coupling
• Monte Carlo via GCMC and tfMC and atom swapping
• path-integral molecular dynamics (PIMD) and this as well
• Direct Simulation Monte Carlo for low-density fluids
• Peridynamics mesoscale modeling
• Lattice Boltzmann fluid
• targeted and steered molecular dynamics
• two-temperature electron model

1.4 LAMMPS non-features

LAMMPS is designed to be a fast, parallel engine for molecular dynamics (MD) simulations. It provides only a
modest amount of functionality for setting up simulations and analyzing their output.
Specifically, LAMMPS was not conceived and designed for:
• being run through a GUI
• building molecular systems, or building molecular topologies
• assign force-field coefficients automagically
• perform sophisticated analysis of your MD simulation
• visualize your MD simulation interactively

10 Chapter 1. Introduction
 LAMMPS Documentation

• plot your output data

Over the years some of these limitations have been reduced or removed, through features added to LAMMPS or
external tools that either closely interface with LAMMPS or extend LAMMPS.
Here are suggestions on how to perform these tasks:
• GUI: LAMMPS can be built as a library and a Python wrapper that wraps the library interface is provided.
Thus, GUI interfaces can be written in Python (or C or C++ if desired) that run LAMMPS and visualize or plot
its output. Examples of this are provided in the python directory and described on the Python doc page. Also,
there are several external wrappers or GUI front ends.
• Builder: Several pre-processing tools are packaged with LAMMPS. Some of them convert input files in formats
produced by other MD codes such as CHARMM, AMBER, or Insight into LAMMPS input formats. Some of
them are simple programs that will build simple molecular systems, such as linear bead-spring polymer chains.
The moltemplate program is a true molecular builder that will generate complex molecular models. See the
Tools doc page for details on tools packaged with LAMMPS. The Pre/post processing page of the LAMMPS
website describes a variety of third party tools for this task. Furthermore, some LAMMPS internal commands
allow to reconstruct, or selectively add topology information, as well as provide the option to insert molecule
templates instead of atoms for building bulk molecular systems.
• Force-field assignment: The conversion tools described in the previous bullet for CHARMM, AMBER, and
Insight will also assign force field coefficients in the LAMMPS format, assuming you provide CHARMM,
AMBER, or BIOVIA (formerly Accelrys) force field files. The tools ParmEd and InterMol are particularly
powerful and flexible in converting force field and topology data between various MD simulation programs.
• Simulation analysis: If you want to perform analysis on-the-fly as your simulation runs, see the compute and
fix doc pages, which list commands that can be used in a LAMMPS input script. Also see the Modify doc page
for info on how to add your own analysis code or algorithms to LAMMPS. For post-processing, LAMMPS
output such as dump file snapshots can be converted into formats used by other MD or post-processing codes.
To some degree, that conversion can be done directly inside of LAMMPS by interfacing to the VMD molfile
plugins. The rerun command also allows to do some post-processing of existing trajectories, and through being
able to read a variety of file formats, this can also be used for analyzing trajectories from other MD codes. Some
post-processing tools packaged with LAMMPS will do these conversions. Scripts provided in the tools/python
directory can extract and massage data in dump files to make it easier to import into other programs. See the
Tools doc page for details on these various options.
• Visualization: LAMMPS can produce NETPBM, JPG or PNG snapshot images on-the-fly via its dump image
command and pass them to an external program, FFmpeg to generate movies from them. For high-quality,
interactive visualization there are many excellent and free tools available. See the Other Codes page page of the
LAMMPS website for visualization packages that can use LAMMPS output data.
• Plotting: See the next bullet about Pizza.py as well as the Python doc page for examples of plotting LAMMPS
output. Scripts provided with the python tool in the tools directory will extract and massage data in log and
dump files to make it easier to analyze and plot. See the Tools doc page for more discussion of the various tools.
• Pizza.py: Our group has also written a separate toolkit called Pizza.py which can do certain kinds of setup, anal-
ysis, plotting, and visualization (via OpenGL) for LAMMPS simulations. It thus provides some functionality
for several of the above bullets. Pizza.py is written in Python and is available for download from this page.

1.4. LAMMPS non-features 11

LAMMPS Documentation

1.5 LAMMPS open-source license

LAMMPS is a freely-available open-source code, distributed under the terms of the GNU Public License, which means
you can use or modify the code however you wish.
LAMMPS comes with no warranty of any kind. As each source file states in its header, it is a copyrighted code that is
distributed free-of- charge, under the terms of the GNU Public License (GPL). This is often referred to as open-source
distribution - see www.gnu.org or www.opensource.org. The legal text of the GPL is in the LICENSE file included in
the LAMMPS distribution.
Here is a summary of what the GPL means for LAMMPS users:
(1) Anyone is free to use, modify, or extend LAMMPS in any way they choose, including for commercial purposes.
(2) If you distribute a modified version of LAMMPS, it must remain open-source, meaning you distribute it under the
terms of the GPL. You should clearly annotate such a code as a derivative version of LAMMPS.
(3) If you release any code that includes LAMMPS source code, then it must also be open-sourced, meaning you
distribute it under the terms of the GPL.
(4) If you give LAMMPS files to someone else, the GPL LICENSE file and source file headers (including the copyright
and GPL notices) should remain part of the code.

1.6 Authors of LAMMPS

The primary LAMMPS developers are at Sandia National Labs and Temple University:
• Steve Plimpton, sjplimp at sandia.gov
• Aidan Thompson, athomps at sandia.gov
• Stan Moore, stamoor at sandia.gov
• Axel Kohlmeyer, akohlmey at gmail.com
• Richard Berger, richard.berger at temple.edu
Past developers include Paul Crozier and Mark Stevens, both at Sandia, and Ray Shan, now at Materials Design.

The Authors page of the LAMMPS website has a comprehensive list of all the individuals who have contributed code
for a new feature or command or tool to LAMMPS.

The following folks deserve special recognition. Many of the packages they have written are unique for an MD code
and LAMMPS would not be as general-purpose as it is without their expertise and efforts.
• Metin Aktulga (MSU), USER-REAXC package for C version of ReaxFF
• Mike Brown (Intel), GPU and USER-INTEL packages
• Colin Denniston (U Western Ontario), USER-LB package
• Georg Ganzenmuller (EMI), USER-SMD and USER-SPH packages
• Andres Jaramillo-Botero (Caltech), USER-EFF package for electron force field
• Reese Jones (Sandia) and colleagues, USER-ATC package for atom/continuum coupling
• Christoph Kloss (DCS Computing), LIGGGHTS code for granular materials, built on top of LAMMPS
• Rudra Mukherjee (JPL), POEMS package for articulated rigid body motion

12 Chapter 1. Introduction
 LAMMPS Documentation

• Trung Ngyuen (Northwestern U), GPU and RIGID and BODY packages
• Mike Parks (Sandia), PERI package for Peridynamics
• Roy Pollock (LLNL), Ewald and PPPM solvers
• Christian Trott (Sandia), USER-CUDA and KOKKOS packages
• Ilya Valuev (JIHT), USER-AWPMD package for wave packet MD
• Greg Wagner (Northwestern U), MEAM package for MEAM potential

As discussed on the History page of the website, LAMMPS originated as a cooperative project between DOE labs and
industrial partners. Folks involved in the design and testing of the original version of LAMMPS were the following:
• John Carpenter (Mayo Clinic, formerly at Cray Research)
• Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
• Steve Lustig (Dupont)
• Jim Belak and Roy Pollock (LLNL)

1.7 Additional website links

The LAMMPS website has a variety of additional info about LAMMPS, beyond what is in this manual. Some of the
other pages in this Intr are included in this list.
• Brief intro and recently added significant features
• List of features
• List of non-features
• Recent bug fixes and new features
• Download info
• GitHub site
• SourceForge site
• LAMMPS open-source license
• Glossary of MD terms relevant to LAMMPS
• LAMMPS highlights with images
• LAMMPS highlights with movies
• Mail list
• Workshops
• Tutorials
• Developer guide
• Pre- and post-processing tools for LAMMPS
• Other software usable with LAMMPS
• Viz tools usable with LAMMPS
• Benchmark performance

1.7. Additional website links 13

LAMMPS Documentation

• Publications that have cited LAMMPS

• Authors of LAMMPS
• History of LAMMPS development
• Funding for LAMMPS

14 Chapter 1. Introduction
 CHAPTER

TWO

INSTALL LAMMPS

You can download LAMMPS as an executable or as source code.

With source code, you also have to build LAMMPS. But you have more flexibility as to what features to include or
exclude in the build. If you plan to modify or extend LAMMPS, then you need the source code.

2.1 Download an executable for Linux

Binaries are available for different versions of Linux:

Pre-built Ubuntu Linux executables

Pre-built Fedora Linux executables
Pre-built EPEL Linux executables (RHEL, CentOS)
Pre-built OpenSuse Linux executables
Gentoo Linux executable
Arch Linux build-script

2.1.1 Pre-built Ubuntu Linux executables

A pre-built LAMMPS executable suitable for running on the latest Ubuntu Linux versions, can be downloaded as a
Debian package. This allows you to install LAMMPS with a single command, and stay up-to-date with the current
stable version of LAMMPS by simply updating your operating system. Please note, that the repository below offers
two LAMMPS packages, lammps-daily and lammps-stable. The LAMMPS developers recommend to use
the lammps-stable package for any production simulations. The lammps-daily package is built from the
LAMMPS development sources, and those versions may have known issues and bugs when new features are added
and the software has not undergone full release testing.
To install the appropriate personal-package archives (PPAs), do the following once:

$ sudo add-apt-repository ppa:gladky-anton/lammps

$ sudo add-apt-repository ppa:openkim/latest
$ sudo apt-get update

To install LAMMPS do the following once:

15
LAMMPS Documentation

$ sudo apt-get install lammps-stable

This downloads an executable named lmp_stable to your box, which can then be used in the usual way to run input
scripts:

$ lmp_stable -in in.lj

To update LAMMPS to the most current stable version, do the following:

$ sudo apt-get update

which will also update other packages on your system.

To get a copy of the current documentation and examples:

$ sudo apt-get install lammps-stable-doc

which will download the doc files in /usr/share/doc/lammps-stable-doc/doc and example problems in
/usr/share/doc/lammps-doc/examples.
To get a copy of the current potentials files:

$ sudo apt-get install lammps-stable-data

which will download the potentials files to /usr/share/lammps-stable/potentials. The lmp_stable

binary is hard-coded to look for potential files in this directory (it does not use the LAMMPS_POTENTIALS environ-
ment variable, as described in pair_coeff command).
The lmp_stable binary is built with the KIM package which results in the above command also installing the kim-
api binaries when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-
models package

$ sudo apt-get install openkim-models

To un-install LAMMPS, do the following:

$ sudo apt-get remove lammps-stable

Please use lmp_stable -help to see which compilation options, packages, and styles are included in the binary.
Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this Ubuntu package capability.

2.1.2 Pre-built Fedora Linux executables

Pre-built LAMMPS packages for stable releases are available in the Fedora Linux distribution as of version 28. The
packages can be installed via the dnf package manager. There are 3 basic varieties (lammps = no MPI, lammps-mpich
= MPICH MPI library, lammps-openmpi = OpenMPI MPI library) and for each support for linking to the C library
interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the header for compiling programs using the
C library interface (lammps-headers), and the LAMMPS python module for Python 3. All packages can be installed at
the same time and the name of the LAMMPS executable is lmp and lmp_openmpi or lmp_mpich respectively. By
default, lmp will refer to the serial executable, unless one of the MPI environment modules is loaded (module load
mpi/mpich-x86_64 or module load mpi/openmpi-x86_64). Then the corresponding parallel LAMMPS
executable can be used. The same mechanism applies when loading the LAMMPS python module.
To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do:

16 Chapter 2. Install LAMMPS

 LAMMPS Documentation

$ dnf install lammps-openmpi

$ module load mpi/openmpi-x86_64
$ mpirun -np 2 lmp -in in.lj

The dnf install command is needed only once. In case of a new LAMMPS stable release, dnf update will
automatically update to the newer version as soon at the RPM files are built and uploaded to the download mirrors.
The module load command is needed once per (shell) session or shell terminal instance, unless it is automatically
loaded from the shell profile.
The LAMMPS binary is built with the KIM package which results in the above command also installing the kim-api
binaries when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models
package
$ dnf install openkim-models

Please use lmp -help to see which compilation options, packages, and styles are included in the binary.
Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora.

2.1.3 Pre-built EPEL Linux executable

Pre-built LAMMPS (and KIM) packages for stable releases are available in the Extra Packages for Enterprise Linux
(EPEL) repository for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x and compatible Linux
distributions. Names of packages, executable, and content are the same as described above for Fedora Linux. But
RHEL/CentOS 7.x uses the yum package manager instead of dnf in Fedora 28.
Please use lmp -help to see which compilation options, packages, and styles are included in the binary.
Thanks to Christoph Junghans (LANL) for making LAMMPS available in EPEL.

2.1.4 Pre-built OpenSuse Linux executable

A pre-built LAMMPS package for stable releases is available in OpenSuse as of Leap 15.0. You can install the package
with:
$ zypper install lammps

This includes support for OpenMPI. The name of the LAMMPS executable is lmp. Thus to run an input in parallel
on 2 CPUs you would do:
$ mpirun -np 2 lmp -in in.lj

Please use lmp -help to see which compilation options, packages, and styles are included in the binary.
The LAMMPS binary is built with the KIM package which results in the above command also installing the kim-api
binaries when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models
package
$ zypper install openkim-models

Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.

2.1. Download an executable for Linux 17

LAMMPS Documentation

2.1.5 Gentoo Linux executable

LAMMPS is part of Gentoo’s main package tree and can be installed by typing:

% emerge --ask lammps

Note that in Gentoo the LAMMPS source is downloaded and the package is built on the your machine.
Certain LAMMPS packages can be enable via USE flags, type

% equery uses lammps

for details.
Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability.

2.1.6 Archlinux build-script

LAMMPS is available via Arch’s unofficial Arch User repository (AUR). There are three scripts available, named
lammps, lammps-beta and lammps-git. They respectively package the stable, patch and git releases.
To install, you will need to have the git package installed. You may use any of the above names in-place of lammps.

$ git clone https://aur.archlinux.org/lammps.git

$ cd lammps
$ makepkg -s
$ makepkg -i

To update, you may repeat the above, or change into the cloned directory, and execute the following, after which, if
there are any changes, you may use makepkg as above.

$ git pull

Alternatively, you may use an AUR helper to install these packages.

Note that the AUR provides build-scripts that download the source and the build the package on your machine.

2.2 Download an executable for Mac

LAMMPS can be downloaded, built, and configured for OS X on a Mac with Homebrew. (Alternatively, see the install
instructions for Download an executable via Conda.) The following LAMMPS packages are unavailable at this time
because of additional needs not yet met: GPU, KOKKOS, LATTE, MSCG, MESSAGE, MPIIO POEMS VORONOI.
After installing Homebrew, you can install LAMMPS on your system with the following commands:

% brew install lammps

This will install the executables “lammps_serial” and “lammps_mpi”, as well as the LAMMPS “doc”, “potentials”,
“tools”, “bench”, and “examples” directories.
Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file:

% brew test lammps -v

18 Chapter 2. Install LAMMPS

 LAMMPS Documentation

The LAMMPS binary is built with the KIM package which results in Homebrew also installing the kim-api binaries
when LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models package

% brew install openkim-models

If you have problems with the installation you can post issues to this link.
Thanks to Derek Thomas (derekt at cello.t.u-tokyo.ac.jp) for setting up the Homebrew capability.

2.3 Download an executable for Windows

Pre-compiled Windows installers which install LAMMPS executables on a Windows system can be downloaded from
this site:
http://packages.lammps.org/windows.html
Note that each installer package has a date in its name, which corresponds to the LAMMPS version of the same date.
Installers for current and older versions of LAMMPS are available. 32-bit and 64-bit installers are available, and each
installer contains both a serial and parallel executable. The installer site also explains how to install the Windows MPI
package (MPICH2 from Argonne National Labs), needed to run in parallel.
The LAMMPS binaries contain all optional packages included in the source distribution except: KIM, KOKKOS,
USER-INTEL, and USER-QMMM. The serial version also does not include the MPIIO and USER-LB packages.
GPU support is provided for OpenCL.
The installer site also has instructions on how to run LAMMPS under Windows, once it is installed, in both serial and
parallel.
When you download the installer package, you run it on your Windows machine. It will then prompt you with a dialog,
where you can choose the installation directory, unpack and copy several executables, potential files, documentation
pdfs, selected example files, etc. It will then update a few system settings (e.g. PATH, LAMMPS_POTENTIALS) and
add an entry into the Start Menu (with references to the documentation, LAMMPS homepage and more). From that
menu, there is also a link to an uninstaller that removes the files and undoes the environment manipulations.
Note that to update to a newer version of LAMMPS, you should typically uninstall the version you currently have,
download a new installer, and go through the install procedure described above. I.e. the same procedure for in-
stalling/updating most Windows programs. You can install multiple versions of LAMMPS (in different directories),
but only the executable for the last-installed package will be found automatically, so this should only be done for
debugging purposes.
Thanks to Axel Kohlmeyer (Temple U, akohlmey at gmail.com) for setting up this Windows capability.

2.4 Download an executable for Linux or Mac via Conda

Binaries are available for MacOS or Linux via Conda.

First, one must setup the Conda package manager on your system. Follow the instructions to install Miniconda, then
create a conda environment (named my-lammps-env or whatever you prefer) for your lammps install:

% conda config --add channels conda-forge

% conda create -n my-lammps-env

Then, you can install lammps on your system with the following command:

% conda activate my-lammps-env

% conda install lammps

2.3. Download an executable for Windows 19

LAMMPS Documentation

The LAMMPS binary is built with the KIM package which results in Conda also installing the kim-api binaries when
LAMMPS is installed. In order to use potentials from openkim.org, you can install the openkim-models package

% conda install openkim-models

If you have problems with the installation you can post issues to this link. Thanks to Jan Janssen (Max-Planck-Institut
fuer Eisenforschung) for setting up the Conda capability.

2.5 Download source and documentation as a tarball

You can download a current LAMMPS tarball from the download page of the LAMMPS website.
You have two choices of tarballs, either the most recent stable release or the most current patch release. Stable releases
occur a few times per year, and undergo more testing before release. Patch releases occur a couple times per month.
The new contents in all releases are listed on the bug and feature page of the website.
Both tarballs include LAMMPS documentation (HTML and PDF files) corresponding to that version. The download
page also has an option to download the current-version LAMMPS documentation by itself.
Older versions of LAMMPS can also be downloaded from this page.
Once you have a tarball, unzip and untar it with the following command:

$ tar -xzvf lammps*.tar.gz

This will create a LAMMPS directory with the version date in its name, e.g. lammps-23Jun18.

You can also download a zip file via the “Clone or download” button on the LAMMPS GitHub site. The file name will
be lammps-master.zip which can be unzipped with the following command, to create a lammps-master dir:

$ unzip lammps*.zip

This version is the most up-to-date LAMMPS development version. It will have the date of the most recent patch
release (see the file src/version.h). But it will also include any new bug-fixes or features added since the last patch
release. They will be included in the next patch release tarball.

If you download a current LAMMPS tarball, one way to stay current as new patch tarballs are released, is to download
a patch file which you can apply to your local directory to update it for each new patch release. (Or of course you
could just download the newest tarball periodically.)
The patch files are posted on the bug and feature page of the website, along with a list of changed files and details
about what is in the new patch release. Instructions for applying a patch file are on the Install patch doc page.

2.6 Download the LAMMPS source with git

All LAMMPS development is coordinated through the “LAMMPS GitHub site”. If you clone the LAMMPS repository
onto your local machine, it has several advantages:
• You can stay current with changes to LAMMPS with a single git command.
• You can create your own development branches to add code to LAMMPS.
• You can submit your new features back to GitHub for inclusion in LAMMPS.

20 Chapter 2. Install LAMMPS

 LAMMPS Documentation

You must have git installed on your system to use the commands explained below to communicate with the git servers
on GitHub. For people still using subversion (svn), GitHub also provides limited support for subversion clients.

Note: As of October 2016, the official home of public LAMMPS development is on GitHub. The previously adver-
tised LAMMPS git repositories on git.lammps.org and bitbucket.org are now deprecated or offline.

You can follow LAMMPS development on 3 different git branches:

• stable : this branch is updated with every stable release
• unstable : this branch is updated with every patch release
• master : this branch continuously follows ongoing development
To access the git repositories on your box, use the clone command to create a local copy of the LAMMPS repository
with a command like:

$ git clone -b unstable https://github.com/lammps/lammps.git mylammps

where “mylammps” is the name of the directory you wish to create on your machine and “unstable” is one of the 3
branches listed above. (Note that you actually download all 3 branches; you can switch between them at any time
using “git checkout <branch name>”.)
Once the command completes, your directory will contain the same files as if you unpacked a current LAMMPS
tarball, with the exception, that the HTML documentation files are not included. They can be fetched from the
LAMMPS website by typing “make fetch” in the doc directory. Or they can be generated from the content provided
in doc/src by typing “make html” from the doc directory.
After initial cloning, as bug fixes and new features are added to LAMMPS, as listed on this page, you can stay up-to-
date by typing the following git commands from within the “mylammps” directory:

$ git checkout unstable # not needed if you always stay in this branch
$ git checkout stable # use one of the 3 checkout commands
$ git checkout master
$ git pull

Doing a “pull” will not change any files you have added to the LAMMPS directory structure. It will also not change
any existing LAMMPS files you have edited, unless those files have changed in the repository. In that case, git will
attempt to merge the new repository file with your version of the file and tell you if there are any conflicts. See the git
documentation for details.
If you want to access a particular previous release version of LAMMPS, you can instead “checkout” any version with
a published tag. See the output of “git tag -l” for the list of tags. The git command to do this is as follows.

$ git checkout tagID

Stable versions and what tagID to use for a particular stable version are discussed on this page. Note that this command
will print some warnings, because in order to get back to the latest revision and to be able to update with “git pull”
again, you first will need to first type “git checkout unstable” (or check out any other desired branch).
Once you have updated your local files with a “git pull” (or “git checkout”), you still need to re-build LAMMPS if any
source files have changed. To do this, you should cd to the src directory and type:

$ make purge # remove any deprecated src files

$ make package-update # sync package files with src files
$ make foo # re-build for your machine (mpi, serial, etc)

just as described on the Install patch doc page, after a patch has been installed.

2.6. Download the LAMMPS source with git 21

LAMMPS Documentation

Warning: If you wish to edit/change a src file that is from a package, you should edit the version of the file inside
the package sub-directory with src, then re-install the package. The version in the source directory is merely a
copy and will be wiped out if you type “make package-update”.

Warning: The GitHub servers support both the “git://” and “https://” access protocols for anonymous read-only
access. If you have a correspondingly configured GitHub account, you may also use SSH access with the URL
“[email protected]:lammps/lammps.git”.

The LAMMPS GitHub project is managed by Christoph Junghans (LANL, junghans at lanl.gov), Axel Kohlmeyer
(Temple U, akohlmey at gmail.com) and Richard Berger (Temple U, richard.berger at temple.edu).

2.7 Applying patches

It is easy to stay current with the most recent LAMMPS patch releases if you use git to track the LAMMPS develop-
ment. Instructions for how to stay current are on the Download the LAMMPS source with git page.
If you prefer to download a tarball, as described on the Install git doc page, you can stay current by downloading
“patch files” when new patch releases are made. A link to a patch file is posted on the bug and feature page of the
LAMMPS website, along with a list of changed files and details about what is in the new patch release. This page
explains how to apply the patch file to your local LAMMPS directory.

Note: You should not apply patch files to a local git checkout of LAMMPS, only to an unpacked tarball. Use git
commands to update such a version of the LAMMPS source code.

Here are the steps to apply a patch file. Note that if your version of LAMMPS is several patch releases behind, you
need to apply all the intervening patch files in succession to bring your version of LAMMPS up to date.
• Download the patch file. You may have to shift-click in your browser to download the file instead of display it.
Patch files have names like patch.12Dec16.
• Put the patch file in your top-level LAMMPS directory, where the LICENSE and README files are.
• Apply the patch by typing the following command from your top-level LAMMPS directory, where the redirected
file is the name of the patch file.

$ patch -bp1 < patch.12Dec16

• A list of updated files print out to the screen. The -b switch creates backup files of your originals (e.g.
src/force.cpp.orig), so you can manually undo the patch if something goes wrong.
• Type the following from the src directory, to enforce consistency between the src and package directories. This
is OK to do even if you don’t use one or more packages. If you are applying several patches successively, you
only need to type this once at the end. The purge command removes deprecated src files if any were removed
by the patch from package sub-directories.

$ make purge
$ make package-update

• Re-build LAMMPS via the “make” command.

22 Chapter 2. Install LAMMPS

 LAMMPS Documentation

Warning: If you wish to edit/change a source file that is part of a package, you should edit the version of the
file inside the package folder in src, and then re-install or update the package. The version in the src directory is
merely a copy and will be wiped out when you type “make package-update”.

These are the files and sub-directories in the LAMMPS distribution:

README text file

LICENSE GNU General Public License (GPL)
bench benchmark problems
cmake CMake build files
doc documentation
examples simple test problems
lib additional provided or external libraries
potentials interatomic potential files
python Python wrapper on LAMMPS
src source files
tools pre- and post-processing tools

You will have all of these if you download source. You will only have some of them if you download executables, as
explained on the pages listed above.

2.7. Applying patches 23

LAMMPS Documentation

24 Chapter 2. Install LAMMPS

 CHAPTER

THREE

BUILD LAMMPS

LAMMPS is built as a library and an executable from source code using either traditional makefiles for use with GNU
make (which may require manual editing), or using a build environment generated by CMake (Unix Makefiles, Ninja,
Xcode, Visual Studio, KDevelop, CodeBlocks and more).
As an alternative you can download a package with pre-built executables or automated build trees as described on the
Install doc page.

3.1 Build LAMMPS with CMake

This page describes how to use CMake in general to build LAMMPS. Details for specific compile time settings and
options to enable and configure add-on packages are discussed with those packages. Links to those pages on the Build
overview page.
The following text assumes some familiarity with CMake and focuses on using the command line tool cmake and
what settings are supported for building LAMMPS. A more detailed tutorial on how to use cmake itself, the text mode
or graphical user interface, change the generated output files for different build tools and development environments
is on a separate page.

Note: LAMMPS currently requires that CMake version 3.10 or later is available; version 3.12 or later is preferred.

Warning: You must not mix the traditional make based LAMMPS build procedure with using CMake. Thus
no packages may be installed or a build been previously attempted in the LAMMPS source directory by using
make <machine>. CMake will detect if this is the case and generate an error. To remove conflicting files
from the src you can use the command make no-all purge which will un-install all packages and delete all
auto-generated files.

3.1.1 Advantages of using CMake

CMake is an alternative to compiling LAMMPS in the traditional way through (manually customized) makefiles and
a recent addition to LAMMPS thanks to the efforts of Christoph Junghans (LANL) and Richard Berger (Temple U).
Using CMake has multiple advantages that are specifically helpful for people with limited experience in compiling
software or for people that want to modify or extend LAMMPS.
• CMake can detect available hardware, tools, features, and libraries and adapt the LAMMPS default build con-
figuration accordingly.
• CMake can generate files for different build tools and integrated development environments (IDE).

25
LAMMPS Documentation

• CMake supports customization of settings with a text mode or graphical user interface. No knowledge of file
formats or and complex command line syntax required.
• All enabled components are compiled in a single build operation.
• Automated dependency tracking for all files and configuration options.
• Support for true out-of-source compilation. Multiple configurations and settings with different choices of
LAMMPS packages, settings, or compilers can be configured and built concurrently from the same source
tree.
• Simplified packaging of LAMMPS for Linux distributions, environment modules, or automated build tools like
Homebrew.
• Integration of automated regression testing (the LAMMPS side for that is still under development).

3.1.2 Getting started

Building LAMMPS with CMake is a two-step process. First you use CMake to generate a build environment in a new
directory. For that purpose you can use either the command-line utility cmake (or cmake3), the text-mode UI utility
ccmake (or ccmake3) or the graphical utility cmake-gui, or use them interchangeably. The second step is then
the compilation and linking of all objects, libraries, and executables. Here is a minimal example using the command
line version of CMake to build LAMMPS with no add-on packages enabled and no customization:

cd lammps # change to the LAMMPS distribution directory

mkdir build; cd build # create and use a build directory
cmake ../cmake # configuration reading CMake scripts from ../cmake
cmake --build . # compilation (or type "make")

This will create and change into a folder called build, then run the configuration step to generate build files for
the default build command and then launch that build command to compile LAMMPS. During the configuration step
CMake will try to detect whether support for MPI, OpenMP, FFTW, gzip, JPEG, PNG, and ffmpeg are available and
enable the corresponding configuration settings. The progress of this configuration can be followed on the screen and a
summary of selected options and settings will be printed at the end. The cmake --build . command will launch
the compilation, which, if successful, will ultimately produce a library liblammps.a and the LAMMPS executable
lmp inside the build folder.
Compilation can take a long time, since LAMMPS is a large project with many features. If your machine has multiple
CPU cores (most do these days), you can speed this up by compiling sources in parallel with make -j N (with
N being the maximum number of concurrently executed tasks). Also installation of the ccache (= Compiler Cache)
software may speed up repeated compilation even more, e.g. during code development.
After the initial build, whenever you edit LAMMPS source files, enable or disable packages, change compiler flags or
build options, you must re-compile and relink the LAMMPS executable with cmake --build . (or make). If the
compilation fails for some reason, try running cmake . and then compile again. The included dependency tracking
should make certain that only the necessary subset of files are re-compiled. You can also delete compiled objects,
libraries and executables with cmake --build . --target clean (or make clean).
After compilation, you may optionally install the LAMMPS executable into your system with:

make install # optional, copy compiled files into installation location

This will install the LAMMPS executable and library, some tools (if configured) and additional files like LAMMPS
API headers, manpages, potential and force field files. The location of the installation tree defaults to ${HOME}/.
local.

26 Chapter 3. Build LAMMPS

 LAMMPS Documentation

3.1.3 Configuration and build options

The CMake commands have one mandatory argument: a folder containing a file called CMakeLists.txt (for
LAMMPS it is located in the cmake folder) or a build folder containing a file called CMakeCache.txt, which is
generated at the end of the CMake configuration step. The cache file contains all current CMake settings.
To modify settings, enable or disable features, you need to set variables with either the -D command line flag (-D
VARIABLE1_NAME=value) or change them in the text mode of graphical user interface. The -D flag can be used
several times in one command.
For your convenience we provide CMake presets that combine multiple settings to enable optional LAMMPS packages
or use a different compiler tool chain. Those are loaded with the -C flag (-C ../cmake/presets/minimal.
cmake). This step would only be needed once, as the settings from the preset files are stored in the CMakeCache.
txt file. It is also possible to customize the build by adding one or more -D flags to the CMake command line.
Generating files for alternate build tools (e.g. Ninja) and project files for IDEs like Eclipse, CodeBlocks, or Kate can
be selected using the -G command line flag. A list of available generator settings for your specific CMake version is
given when running cmake --help.

3.1.4 Installing CMake

Check if your machine already has CMake installed:

which cmake # do you have it?

which cmake3 # version 3 may have this name
cmake --version # what specific version you have

On clusters or supercomputers which use environment modules to manage software packages, do this:

module list # is a module for cmake already loaded?

module avail # is a module for cmake available?
module load cmake # load cmake module with appropriate name

Most Linux distributions offer pre-compiled cmake packages through their package management system. If you do
not have CMake or a recent enough version (Note: for CentOS 7.x you need to enable the EPEL repository), you can
download the latest version from https://cmake.org/download/. Instructions on how to install it on various platforms
can be found on this page.

3.2 Build LAMMPS with make

Building LAMMPS with traditional makefiles requires that you have a Makefile.<machine> file appropriate
for your system in either the src/MAKE, src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE
directory (see below). It can include various options for customizing your LAMMPS build with a number of global
compilation options and features.

3.2. Build LAMMPS with make 27

LAMMPS Documentation

3.2.1 Requirements

Those makefiles are written for and tested with GNU make and may not be compatible with other make programs.
In most cases, if the “make” program is not GNU make, then there will be a GNU make program available under
the name “gmake”. If GNU make or a compatible make is not available, you may have to first install it or switch to
building with CMake. The makefiles of the traditional make based build process and the scripts they are calling expect
a few additional tools to be available and functioning.
• a working C/C++ compiler toolchain supporting the C++11 standard; on Linux these are often the GNU com-
pilers. Some older compilers require adding flags like -std=c++11 to enable the C++11 mode.
• a Bourne shell compatible “Unix” shell program (often this is bash)
• a few shell utilities: ls, mv, ln, rm, grep, sed, tr, cat, touch, diff, dirname
• python (optional, required for make lib-<pkg> in the src folder). python scripts are currently tested with
python 2.7 and 3.6. The procedure for building the documentation requires python 3.

3.2.2 Getting started

To include LAMMPS packages (i.e. optional commands and styles) you must enable (or “install”) them first, as
discussed on the Build package doc page. If a packages requires (provided or external) libraries, you must configure
and build those libraries before building LAMMPS itself and especially before enabling such a package with make
yes-<package>. Building LAMMPS with CMake can automate much of this for many types of machines, especially
workstations, desktops, and laptops, so we suggest you try it first when building LAMMPS in those cases.
The commands below perform a default LAMMPS build, producing the LAMMPS executable lmp_serial and
lmp_mpi in lammps/src:

cd lammps/src # change to main LAMMPS source folder

make serial # build a serial LAMMPS executable using GNU g++
make mpi # build a parallel LAMMPS executable with MPI
make # see a variety of make options

Compilation can take a long time, since LAMMPS is a large project with many features. If your machine has multiple
CPU cores (most do these days), you can speed this up by compiling sources in parallel with make -j N (with
N being the maximum number of concurrently executed tasks). Also installation of the ccache (= Compiler Cache)
software may speed up repeated compilation even more, e.g. during code development.
After the initial build, whenever you edit LAMMPS source files, or add or remove new files to the source directory
(e.g. by installing or uninstalling packages), you must re-compile and relink the LAMMPS executable with the same
make <machine> command. The makefile’s dependency tracking should insure that only the necessary subset of
files are re-compiled. If you change settings in the makefile, you have to recompile everything. To delete all objects
you can use make clean-<machine>.

Note: Before the actual compilation starts, LAMMPS will perform several steps to collect information from the
configuration and setup that is then embedded into the executable. When you build LAMMPS for the first time, it will
also compile a tool to quickly assemble a list of dependencies, that are required for the make program to correctly
detect which parts need to be recompiled after changes were made to the sources.

28 Chapter 3. Build LAMMPS

 LAMMPS Documentation

3.2.3 Customized builds and alternate makefiles

The src/MAKE directory tree contains the Makefile.<machine> files included in the LAMMPS distribution.
Typing make example uses Makefile.example from one of those folders, if available. Thus the make
serial and make mpi lines above use src/MAKE/Makefile.serial and src/MAKE/Makefile.mpi,
respectively. Other makefiles are in these directories:

OPTIONS # Makefiles which enable specific options

MACHINES # Makefiles for specific machines
MINE # customized Makefiles you create (you may need to create this folder)

Simply typing make lists all the available Makefile.<machine> files with a single line description toward the
end of the output. A file with the same name can appear in multiple folders (not a good idea). The order the directories
are searched is as follows: src/MAKE/MINE, src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This
gives preference to a customized file you put in src/MAKE/MINE. If you create your own custom makefile under a
new name, please edit the first line with the description and machine name, so you will not confuse yourself, when
looking at the machine summary.
Makefiles you may wish to try include these (some require a package first be installed). Many of these include specific
compiler flags for optimized performance. Please note, however, that some of these customized machine Makefile are
contributed by users. Since both compilers, OS configurations, and LAMMPS itself keep changing, their settings may
become outdated:

make mac # build serial LAMMPS on a Mac

make mac_mpi # build parallel LAMMPS on a Mac
make intel_cpu # build with the USER-INTEL package optimized for CPUs
make knl # build with the USER-INTEL package optimized for KNLs
make opt # build with the OPT package optimized for CPUs
make omp # build with the USER-OMP package optimized for OpenMP
make kokkos_omp # build with the KOKKOS package for OpenMP
make kokkos_cuda_mpi # build with the KOKKOS package for GPUs
make kokkos_phi # build with the KOKKOS package for KNLs

3.3 Link LAMMPS as a library to another code

LAMMPS is designed as a library of C++ objects that can be integrated into other applications including Python
scripts. The files src/library.cpp and src/library.h define a C-style API for using LAMMPS as a library.
See the Howto library page for a description of the interface and how to use it for your needs.
The Build basics doc page explains how to build LAMMPS as either a shared or static library. This results in a file in
the compilation folder called liblammps.a or liblammps_<name>.a in case of building a static library. In case
of a shared library the name is the same only that the suffix is going to be either .so or .dylib or .dll instead of
.a depending on the OS. In some cases the .so file may be a symbolic link to a file with the suffix .so.0 (or some
other number).

Note: Care should be taken to use the same MPI library for the calling code and the LAMMPS library. The
library.h file includes mpi.h and uses definitions from it so those need to be available and consistent. When
LAMMPS is compiled with the included STUBS MPI library, then its mpi.h file needs to be included. While it
is technically possible to use a full MPI library in the calling code and link to a serial LAMMPS library compiled
with MPI STUBS, it is recommended to use the same MPI library for both, and then use MPI_Comm_split() in
the calling code to pass a suitable communicator with a subset of MPI ranks to the function creating the LAMMPS
instance.

3.3. Link LAMMPS as a library to another code 29

LAMMPS Documentation

3.3.1 Link with LAMMPS as a static library

The calling application can link to LAMMPS as a static library with compilation and link commands as in the examples
shown below. These are examples for a code written in C in the file caller.c. The benefit of linking to a static
library is, that the resulting executable is independent of that library since all required executable code from the library
is copied into the calling executable.

CMake build

This assumes that LAMMPS has been configured without setting a LAMMPS_MACHINE name, installed with “make
install”, and the PKG_CONFIG_PATH environment variable has been updated to include the liblammps.pc file
installed into the configured destination folder. The commands to compile and link a coupled executable are then:

mpicc -c -O $(pkgconf liblammps --cflags) caller.c

mpicxx -o caller caller.o -$(pkgconf liblammps --libs)

Traditional make

This assumes that LAMMPS has been compiled in the folder ${HOME}/lammps/src with “make mpi”. The
commands to compile and link a coupled executable are then:

mpicc -c -O -I${HOME}/lammps/src caller.c

mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps_mpi

The -I argument is the path to the location of the library.h header file containing the interface to the LAMMPS
C-style library interface. The -L argument is the path to where the liblammps_mpi.a file is located. The -
llammps_mpi argument is shorthand for telling the compiler to link the file liblammps_mpi.a. If LAMMPS
has been built as a shared library, then the linker will use liblammps_mpi.so instead. If both files are avail-
able, the linker will usually prefer the shared library. In case of a shared library, you may need to update the
LD_LIBRARY_PATH environment variable or running the caller executable will fail since it cannot find the shared
library at runtime.
However, it is only as simple as shown above for the case of a plain LAMMPS library without any optional packages
that depend on libraries (bundled or external) or when using a shared library. Otherwise, you need to include all flags,
libraries, and paths for the coupled executable, that are also required to link the LAMMPS executable.

CMake build

When using CMake, additional libraries with sources in the lib folder are built, but not included in liblammps.a
and (currently) not installed with make install and not included in the pkgconfig configuration file. They can
be found in the top level build folder, but you have to determine the necessary link flags manually. It is therefore
recommended to either use the traditional make procedure to build and link with a static library or build and link with
a shared library instead.

30 Chapter 3. Build LAMMPS

 LAMMPS Documentation

Traditional make

After you have compiled a static LAMMPS library using the conventional build system for example with “make
mode=static serial”. And you also have installed the POEMS package after building its bundled library in lib/
poems. Then the commands to build and link the coupled executable change to:

gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c

g++ -o caller caller.o -L${HOME}/lammps/lib/poems \
-L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps_serial -lpoems -lmpi_stubs

Note, that you need to link with g++ instead of gcc even if you have written your code in C, since LAMMPS itself
is C++ code. You can display the currently applied settings for building LAMMPS for the “serial” machine target by
using the command:

make mode=print serial

Which should output something like:

# Compiler:
CXX=g++
# Linker:
LD=g++
# Compilation:
CXXFLAGS=-g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I${HOME}/compile/lammps/lib/poems
,→-I${HOME}/compile/lammps/src/STUBS

# Linking:
LDFLAGS=-g -O
# Libraries:
LDLIBS=-L${HOME}/compile/lammps/src -llammps_serial -L${HOME}/compile/lammps/lib/
,→poems -L${HOME}/compile/lammps/src/STUBS -lpoems -lmpi_stubs

From this you can gather the necessary paths and flags. With makefiles for other machine configurations you need to
do the equivalent and replace “serial” with the corresponding “machine” name of the makefile.

3.3.2 Link with LAMMPS as a shared library

When linking to LAMMPS built as a shared library, the situation becomes much simpler, as all dependent libraries
and objects are either included in the shared library or registered as a dependent library in the shared library file. Thus
those libraries need not to be specified when linking the calling executable. Only the -I flags are needed. So the
example case from above of the serial version static LAMMPS library with the POEMS package installed becomes:

CMake build

The commands with a shared LAMMPS library compiled with the CMake build process are the same as for the static
library.

mpicc -c -O $(pkgconf liblammps --cflags) caller.c

mpicxx -o caller caller.o -$(pkgconf --libs)

3.3. Link LAMMPS as a library to another code 31

LAMMPS Documentation

Traditional make

The commands with a shared LAMMPS library compiled with the traditional make build using make
mode=shared serial becomes:

gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c

g++ -o caller caller.o -L${HOME}/lammps/src -llammps_serial

Locating liblammps.so at runtime:

However, now the liblammps.so file is required at runtime and needs to be in a folder, where the shared linker
program of the operating system can find it. This would be either a folder like /usr/local/lib64 or ${HOME}/
.local/lib64 or a folder pointed to by the LD_LIBRARY_PATH environment variable. You can type

printenv LD_LIBRARY_PATH

to see what directories are in that list.

Or you can add the LAMMPS src directory (or the directory you performed a CMake style build in) to your
LD_LIBRARY_PATH, so that the current version of the shared library is always available to programs that use it.
For the Bourne or Korn shells (/bin/sh, /bin/ksh, /bin/bash etc.), you would add something like this to your ${HOME}/
.profile file:

LD_LIBRARY_PATH ${LD_LIBRARY_PATH-/usr/lib64}:${HOME}/lammps/src
export LD_LIBRARY_PATH

For the csh or tcsh shells, you would equivalently add something like this to your ${HOME}/.cshrc file:

setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src

You can verify whether all required shared libraries are found with the ldd tool. Example:

$ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller

linux-vdso.so.1 (0x00007ffe729e0000)
liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000)
libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000)
libm.so.6 => /lib64/libm.so.6 (0x00007fc91b83e000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fc91b824000)
libc.so.6 => /lib64/libc.so.6 (0x00007fc91b65b000)
/lib64/ld-linux-x86-64.so.2 (0x00007fc91c094000)

If a required library is missing, you would get a ‘not found’ entry:

$ ldd caller
linux-vdso.so.1 (0x00007ffd672fe000)
liblammps.so => not found
libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000)
libm.so.6 => /usr/lib64/libm.so.6 (0x00007fb7c7d40000)
libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007fb7c7d26000)
libc.so.6 => /usr/lib64/libc.so.6 (0x00007fb7c7b5d000)
/lib64/ld-linux-x86-64.so.2 (0x00007fb7c80a2000)

32 Chapter 3. Build LAMMPS

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3.4 Basic build options

The following topics are covered on this page, for building both with CMake and make:
• Serial vs parallel build
• Choice of compiler and compile/link options
• Build the LAMMPS executable and library
• Including and removing debug support
• Build the LAMMPS documentation
• Install LAMMPS after a build

3.4.1 Serial vs parallel build

LAMMPS is written to use the ubiquitous MPI (Message Passing Interface) library API for distributed memory parallel
computation. You need to have such a library installed for building and running LAMMPS in parallel using a domain
decomposition parallelization. It is compatible with the MPI standard version 2.x and later. LAMMPS can also be
built into a “serial” executable for use with a single processor using the bundled MPI STUBS library.
Independent of the distributed memory MPI parallelization, parts of LAMMPS are also written with support for shared
memory parallelization using the OpenMP threading standard. A more detailed discussion of that is below.
CMake build:

-D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no

-D BUILD_OMP=value # yes or no, default is yes if a compatible compiler is
,→detected

-D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc

# no default value

The executable created by CMake (after running make) is named lmp unless the LAMMPS_MACHINE option is set.
When setting LAMMPS_MACHINE=name the executable will be called lmp_name. Using BUILD_MPI=no will
enforce building a serial executable using the MPI STUBS library.
Traditional make:
The build with traditional makefiles has to be done inside the source folder src.

make mpi # parallel build, produces lmp_mpi using Makefile.mpi

make serial # serial build, produces lmp_serial using Makefile/serial
make mybox # uses Makefile.mybox to produce lmp_mybox

Any make machine command will look up the make settings from a file Makefile.machine in the folder
src/MAKE or one of its sub-directories MINE, MACHINES, or OPTIONS, create a folder Obj_machine with all
objects and generated files and an executable called lmp_machine. The standard parallel build with make mpi
assumes a standard MPI installation with MPI compiler wrappers where all necessary compiler and linker flags to get
access and link with the suitable MPI headers and libraries are set by the wrapper programs. For other cases or the
serial build, you have to adjust the make file variables MPI_INC, MPI_PATH, MPI_LIB as well as CC and LINK. To
enable OpenMP threading usually a compiler specific flag needs to be added to the compile and link commands. For
the GNU compilers, this is -fopenmp, which can be added to the CC and LINK makefile variables.
For the serial build the following make variables are set (see src/MAKE/Makefile.serial):

3.4. Basic build options 33

LAMMPS Documentation

CC = g++
LINK = g++
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi_stubs

You also need to build the STUBS library for your platform before making LAMMPS itself. A make serial build
does this for you automatically, otherwise, type make mpi-stubs from the src directory, or make from the src/
STUBS dir. If the build fails, you may need to edit the STUBS/Makefile for your platform. The stubs library
does not provide MPI/IO functions required by some LAMMPS packages, e.g. MPIIO or USER-LB, and thus is not
compatible with those packages.

Note: The file src/STUBS/mpi.c provides a CPU timer function called MPI_Wtime() that calls
gettimeofday(). If your operating system does not support gettimeofday(), you will need to insert code
to call another timer. Note that the ANSI-standard function clock() rolls over after an hour or so, and is therefore
insufficient for timing long LAMMPS simulations.

MPI and OpenMP support info:

If you are installing MPI yourself to build a parallel LAMMPS executable, we recommend either MPICH or OpenMPI
which are regularly used and tested with LAMMPS by the LAMMPS developers. MPICH can be downloaded from
the MPICH home page and OpenMPI can be downloaded correspondingly from the OpenMPI home page. Other MPI
packages should also work. No specific vendor provided and standard compliant MPI library is currently known to
be incompatible with LAMMPS. If you are running on a large parallel machine, your system admins or the vendor
should have already installed a version of MPI, which is likely to be faster than a self-installed MPICH or OpenMPI,
so you should study the provided documentation to find out how to build and link with it.
The majority of OpenMP (threading) support in LAMMPS is provided by the USER-OMP package; see the Speed omp
doc page for details. The USER-INTEL package also includes OpenMP threading (it is compatible with USER-OMP
and will usually fall back on styles from that package, if a USER-INTEL does not exist) and adds vectorization support
when compiled with compatible compilers, in particular the Intel compilers on top of OpenMP. Also, the KOKKOS
package can be compiled to include OpenMP threading.
In addition, there are a few commands in LAMMPS that have native OpenMP support included as well. These are com-
mands in the MPIIO, SNAP, USER-DIFFRACTION, and USER-DPD packages. In addition some packages support
OpenMP threading indirectly through the libraries they interface to: e.g. LATTE, KSPACE, and USER-COLVARS.
See the Packages details doc page for more info on these packages and the doc pages for their respective commands
for OpenMP threading info.
For CMake, if you use BUILD_OMP=yes, you can use these packages and turn on their native OpenMP support and
turn on their native OpenMP support at run time, by setting the OMP_NUM_THREADS environment variable before
you launch LAMMPS.
For building via conventional make, the CCFLAGS and LINKFLAGS variables in Makefile.machine need to include the
compiler flag that enables OpenMP. For GNU compilers it is -fopenmp. For (recent) Intel compilers it is -qopenmp.
If you are using a different compiler, please refer to its documentation.
OpenMP Compiler compatibility info:
Some compilers do not fully support the default(none) directive and others (e.g. GCC version 9 and beyond,
Clang version 10 and later) may implement strict OpenMP 4.0 and later semantics, which are incompatible with the
OpenMP 3.1 semantics used in LAMMPS for maximal compatibility with compiler versions in use. If compilation
with OpenMP enabled fails because of your compiler requiring strict OpenMP 4.0 semantic, you can change the behav-
ior by adding -D LAMMPS_OMP_COMPAT=4 to the LMP_INC variable in your makefile, or add it to the command
line while configuring with CMake. CMake will detect the suitable setting for the GNU, Clang, and Intel compilers.

34 Chapter 3. Build LAMMPS

 LAMMPS Documentation

3.4.2 Choice of compiler and compile/link options

The choice of compiler and compiler flags can be important for maximum performance. Vendor provided compilers for
a specific hardware can produce faster code than open-source compilers like the GNU compilers. On the most common
x86 hardware most popular C++ compilers are quite similar in performance of C/C++ code at high optimization
levels. When using the USER-INTEL package, there is a distinct advantage in using the Intel C++ compiler due to
much improved vectorization through SSE and AVX instructions on compatible hardware as the source code includes
changes and Intel compiler specific directives to enable high degrees of vectorization. This may change over time as
equivalent vectorization directives are included into OpenMP standard revisions and other compilers adopt them.
On parallel clusters or supercomputers which use “environment modules” for their compile/link environments, you
can often access different compilers by simply loading the appropriate module before building LAMMPS.
CMake build:
By default CMake will use a compiler it finds according to internal preferences and it will add optimization flags
appropriate to that compiler and any accelerator packages you have included in the build.
You can tell CMake to look for a specific compiler with setting CMake variables (listed below) during configura-
tion. For a few common choices, there are also presets in the cmake/presets folder. For convenience, there is a
CMAKE_TUNE_FLAGS variable that can be set to apply global compiler options (applied to compilation only), to be
used for adding compiler or host specific optimization flags in addition to the “flags” variables listed below. You may
also specify the corresponding CMAKE_*_FLAGS variables individually, if you want to experiment with alternate
optimization flags. You should specify all 3 compilers, so that the (few) LAMMPS source files written in C or Fortran
are built with a compiler consistent with the one used for the C++ files:

-D CMAKE_CXX_COMPILER=name # name of C++ compiler

-D CMAKE_C_COMPILER=name # name of C compiler
-D CMAKE_Fortran_COMPILER=name # name of Fortran compiler

-D CMAKE_CXX_FLAGS=string # flags to use with C++ compiler

-D CMAKE_C_FLAGS=string # flags to use with C compiler
-D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler

A few example command lines are:

# Building with GNU Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_
,→COMPILER=gfortran

# Building with Intel Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_
,→COMPILER=ifort

# Building with LLVM/Clang Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_
,→COMPILER=flang

For compiling with the Clang/LLVM compilers a CMake preset is provided that can be loaded with -C
../cmake/presets/clang.cmake. Similarly, -C ../cmake/presets/intel.cmake should switch the
In addition you can set CMAKE_TUNE_FLAGS to specifically add compiler flags to tune for optimal performance on
given hosts. By default this variable is empty.

Note: When the cmake command completes, it prints a summary to the screen which compilers it is using and what
flags and settings will be used for the compilation. Note that if the top-level compiler is mpicxx, it is simply a wrapper
on a real compiler. The underlying compiler info is what CMake will try to determine and report. You should check
to confirm you are using the compiler and optimization flags you want.

3.4. Basic build options 35

LAMMPS Documentation

Makefile.machine settings for traditional make:

The “compiler/linker settings” section of a Makefile.machine lists compiler and linker settings for your C++ compiler,
including optimization flags. For a parallel build it is recommended to use mpicxx or mpiCC, since these compiler
wrappers will include a variety of settings appropriate for your MPI installation and thus avoiding the guesswork of
finding the right flags.
Parallel build (see src/MAKE/Makefile.mpi):

CC = mpicxx
CCFLAGS = -g -O3
LINK = mpicxx
LINKFLAGS = -g -O

Serial build with GNU gcc (see src/MAKE/Makefile.serial):

CC = g++
CCFLAGS = -g -O3
LINK = g++
LINKFLAGS = -g -O

Note: If compilation stops with a message like the following:

g++ -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I../STUBS -c ../main.cpp

In file included from ../pointers.h:24:0,
from ../input.h:17,
from ../main.cpp:16:
../lmptype.h:34:2: error: #error LAMMPS requires a C++11 (or later) compliant
,→compiler. Enable C++11 compatibility or upgrade the compiler.

then you have either an unsupported (old) compiler or you have to turn on C++11 mode. The latter applies to GCC 4.8.x
shipped with RHEL 7.x and CentOS 7.x. For those compilers, you need to add the -std=c++11 flag. Otherwise,
you would have to install a newer compiler that supports C++11; either as a binary package or through compiling from
source.

If you build LAMMPS with any accelerator packages included, there may be specific optimization flags that are either
required or recommended to enable required features and to achieve optimal performance. You need to include these
in the CCFLAGS and LINKFLAGS settings above. For details, see the individual package doc pages listed on the
Speed packages doc page. Or examine these files in the src/MAKE/OPTIONS directory. They correspond to each of
the 5 accelerator packages and their hardware variants:

Makefile.opt # OPT package

Makefile.omp # USER-OMP package
Makefile.intel_cpu # USER-INTEL package for CPUs
Makefile.intel_coprocessor # USER-INTEL package for KNLs
Makefile.gpu # GPU package
Makefile.kokkos_cuda_mpi # KOKKOS package for GPUs
Makefile.kokkos_omp # KOKKOS package for CPUs (OpenMP)
Makefile.kokkos_phi # KOKKOS package for KNLs (OpenMP)

36 Chapter 3. Build LAMMPS

 LAMMPS Documentation

3.4.3 Build the LAMMPS executable and library

LAMMPS is always built as a library of C++ classes plus an executable. The executable is a simple main() function
that sets up MPI and then creates a LAMMPS class instance from the LAMMPS library, which will then process
commands provided via a file or from the console input. The LAMMPS library can also be called from another
application or a scripting language. See the Howto couple doc page for more info on coupling LAMMPS to other
codes. See the Python doc page for more info on wrapping and running LAMMPS from Python via its library interface.
CMake build:
For CMake builds, you can select through setting CMake variables between building a shared or a static LAMMPS
library and what kind of suffix is added to them (in case you want to concurrently install multiple variants of binaries
with different settings). If none are set, defaults are applied.

-D BUILD_SHARED_LIBS=value # yes or no (default)

-D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc
# no default value

The compilation will always produce a LAMMPS library and an executable linked to it. By default this will be a static
library named liblammps.a and an executable named lmp Setting BUILD_SHARED_LIBS=yes will instead
produce a shared library called liblammps.so (or liblammps.dylib or liblammps.dll depending on the
platform) If LAMMPS_MACHINE=name is set in addition, the name of the generated libraries will be changed to either
liblammps_name.a or liblammps_name.so, respectively and the executable will be called lmp_name.
Traditional make:
With the traditional makefile based build process, the choice of the generated executable or library depends on the
“mode” setting. Several options are available and mode=static is the default.

make machine # build LAMMPS executable lmp_machine

make mode=static machine # same as "make machine"
make mode=shared machine # build LAMMPS shared lib liblammps_machine.so instead

The “static” build will generate a static library called liblammps_machine.a and an executable named
lmp_machine, while the “shared” build will generate a shared library liblammps_machine.so instead and
lmp_machine will be linked to it. The build step will also create generic soft links, named liblammps.a and
liblammps.so, which point to the specific liblammps_machine.a/so files.

CMake and make info

Note that for creating a shared library, all the libraries it depends on must be compiled to be compatible with shared
libraries. This should be the case for libraries included with LAMMPS, such as the dummy MPI library in src/
STUBS or any package libraries in the lib directory, since they are always built in a shared library compatible way
using the -fPIC compiler switch. However, if an auxiliary library (like MPI or FFTW) does not exist as a compatible
format, the shared library linking step may generate an error. This means you will need to install a compatible version
of the auxiliary library. The build instructions for that library should tell you how to do this.
As an example, here is how to build and install the MPICH library, a popular open-source version of MPI, as a shared
library in the default /usr/local/lib location:

./configure --enable-shared
make
make install

You may need to use sudo make install in place of the last line if you do not have write privileges for /usr/
local/lib or use the --prefix configuration option to select an installation folder, where you do have write
access. The end result should be the file /usr/local/lib/libmpich.so. On many Linux installations the

3.4. Basic build options 37

LAMMPS Documentation

folder ${HOME}/.local is an alternative to using /usr/local and does not require superuser or sudo access. In
that case the configuration step becomes:

./configure --enable-shared --prefix=${HOME}/.local

Avoiding to use “sudo” for custom software installation (i.e. from source and not through a package manager tool
provided by the OS) is generally recommended to ensure the integrity of the system software installation.

3.4.4 Excluding or removing debug support

By default the compilation settings will include the -g flag which instructs the compiler to include debug information
(e.g. which line of source code a particular instruction correspond to). This can be extremely useful in case LAMMPS
crashes and can help to provide crucial information in tracking down the origin of a crash and help the LAMMPS
developers fix bugs in the source code. However, this increases the storage requirements for object files, libraries, and
the executable 3-5 fold.
If this is a concern, you can change the compilation settings or remove the debug information from the LAMMPS
executable:
• Traditional make: edit your Makefile.<machine> to remove the -g flag from the CCFLAGS and
LINKFLAGS definitions
• CMake: use -D CMAKE_BUILD_TYPE=Release or explicitly reset the applicable compiler flags (best done
using the text mode or graphical user interface).
• Remove debug info: If you are only concerned about the executable being too large, you can use the strip
tool (e.g. strip lmp_serial) to remove the debug information from the executable file. Do not strip
libraries or object files, as that will render them unusable.

3.4.5 Build the LAMMPS documentation

The LAMMPS manual is written in reStructuredText format which can be translated to different output format using
the Sphinx document generator tool. Currently the translation to HTML and PDF (via LaTeX) are supported. For
that to work a Python 3 interpreter and internet access is required. For the documentation build a python based virtual
environment is set up in the folder doc/docenv and various python packages are installed into that virtual environment
via the pip tool. The actual translation is then done via make commands.

Documentation make option

The following make commands can be issued in the doc folder of the LAMMPS source distribution.

make html # create HTML doc pages in html directory

make pdf # create Developer.pdf and Manual.pdf in this directory
make fetch # fetch HTML and PDF files from LAMMPS web site
make clean # remove all intermediate files
make clean-all # reset the entire doc build environment
make anchor_check # scan for duplicate anchor labels
make style_check # check for complete and consistent style lists
make package_check # check for complete and consistent package lists
make spelling # spell-check the manual

38 Chapter 3. Build LAMMPS

 LAMMPS Documentation

Thus “make html” will create a “doc/html” directory with the HTML format manual pages so that you can browse
them with a web browser locally on your system.

Note: You can also download a tarball of the documentation for the current LAMMPS version (HTML and PDF
files), from the website download page.

CMake build option

It is also possible to create the HTML version of the manual within the CMake build directory. The reason for this
option is to include the installation of the HTML manual pages into the “install” step when installing LAMMPS after
the CMake build via make install. The documentation build is included in the default build target, but can also
be requested independently with make doc.

-D BUILD_DOC=value # yes or no (default)

3.4.6 Build LAMMPS tools

Some tools described in Auxiliary tools can be built directly using CMake or Make.

CMake build

-D BUILD_TOOLS=value # yes or no (default)

The generated binaries will also become part of the LAMMPS installation (see below).

Traditional make

cd lammps/tools
make all # build all binaries of tools
make binary2txt # build only binary2txt tool
make chain # build only chain tool
make micelle2d # build only micelle2d tool
make thermo_extract # build only thermo_extract tool

3.4.7 Install LAMMPS after a build

After building LAMMPS, you may wish to copy the LAMMPS executable of library, along with other LAMMPS files
(library header, doc files) to a globally visible place on your system, for others to access. Note that you may need
super-user privileges (e.g. sudo) if the directory you want to copy files to is protected.

3.4. Basic build options 39

LAMMPS Documentation

CMake build

cmake -D CMAKE_INSTALL_PREFIX=path [options ...] ../cmake

make # perform make after CMake command
make install # perform the installation into prefix

Traditional make

There is no “install” option in the src/Makefile for LAMMPS. If you wish to do this you will need to first build
LAMMPS, then manually copy the desired LAMMPS files to the appropriate system directories.

3.5 Optional build settings

LAMMPS can be built with several optional settings. Each sub-section explain how to do this for building both with
CMake and make.
• C++11 standard compliance when building all of LAMMPS
• FFT library for use with the kspace_style pppm command
• Size of LAMMPS data types
• Read or write compressed files
• Output of JPG and PNG files via the dump image command
• Output of movie files via the dump_movie command
• Memory allocation alignment
• Workaround for long long integers
• Error handling exceptions when using LAMMPS as a library

3.5.1 C++11 standard compliance

A C++11 standard compatible compiler is a requirement for compiling LAMMPS. LAMMPS version 3 March 2020 is
the last version compatible with the previous C++98 standard for the core code and most packages. Most currently used
C++ compilers are compatible with C++11, but some older ones may need extra flags to enable C++11 compliance.
Example for GNU c++ 4.8.x:

CCFLAGS = -g -O3 -std=c++11

40 Chapter 3. Build LAMMPS

 LAMMPS Documentation

3.5.2 FFT library

When the KSPACE package is included in a LAMMPS build, the kspace_style pppm command performs 3d FFTs
which require use of an FFT library to compute 1d FFTs. The KISS FFT library is included with LAMMPS but other
libraries can be faster. LAMMPS can use them if they are available on your system.

CMake build

-D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS

-D FFT_SINGLE=value # yes or no (default), no = double precision
-D FFT_PACK=value # array (default) or pointer or memcpy

Note: The values for the FFT variable must be in upper-case. This is an exception to the rule that all CMake variables
can be specified with lower-case values.

Usually these settings are all that is needed. If FFTW3 is selected, then CMake will try to detect, if threaded FFTW
libraries are available and enable them by default. This setting is independent of whether OpenMP threads are enabled
and a packages like KOKKOS or USER-OMP is used. If CMake cannot detect the FFT library, you can set these
variables to assist:

-D FFTW3_INCLUDE_DIRS=path # path to FFTW3 include files

-D FFTW3_LIBRARIES=path # path to FFTW3 libraries
-D FFT_FFTW_THREADS=on # enable using threaded FFTW3 libraries
-D MKL_INCLUDE_DIRS=path # ditto for Intel MKL library
-D FFT_MKL_THREADS=on # enable using threaded FFTs with MKL libraries
-D MKL_LIBRARIES=path

Traditional make

To change the FFT library to be used and its options, you have to edit your machine Makefile. Below are examples
how the makefile variables could be changed.

FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_

,→MKL, or -DFFT_KISS

# default is KISS if not specified

FFT_INC = -DFFT_SINGLE # do not specify for double precision
FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries
FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries
FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY

# default is FFT_PACK_ARRAY if not specified

FFT_INC = -I/usr/local/include
FFT_PATH = -L/usr/local/lib
FFT_LIB = -lfftw3 # FFTW3 double precision
FFT_LIB = -lfftw3 -lfftw3_omp # FFTW3 double precision with threads (needs -
,→DFFT_FFTW_THREADS)

FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision

FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel
,→compiler, serial interface

FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU

,→compiler, serial interface

(continues on next page)

3.5. Optional build settings 41

LAMMPS Documentation

(continued from previous page)

FFT_LIB = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core # MKL with Intel
,→compiler, threaded interface

FFT_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core # MKL with GNU

,→compiler, threaded interface

FFT_LIB = -lmkl_rt # MKL with automatic runtime selection of

,→interface libs

As with CMake, you do not need to set paths in FFT_INC or FFT_PATH, if the compiler can find the FFT header
and library files in its default search path. You must specify FFT_LIB with the appropriate FFT libraries to include
in the link.

CMake build

The KISS FFT library is included in the LAMMPS distribution. It is portable across all platforms. Depending on the
size of the FFTs and the number of processors used, the other libraries listed here can be faster.
However, note that long-range Coulombics are only a portion of the per-timestep CPU cost, FFTs are only a portion
of long-range Coulombics, and 1d FFTs are only a portion of the FFT cost (parallel communication can be costly). A
breakdown of these timings is printed to the screen at the end of a run when using the kspace_style pppm command.
The Run output doc page gives more details. A more detailed (and time consuming) report of the FFT performance is
generated with the kspace_modify fftbench yes command.
FFTW is a fast, portable FFT library that should also work on any platform and can be faster than the KISS FFT
library. You can download it from www.fftw.org. LAMMPS requires version 3.X; the legacy version 2.1.X is no
longer supported.
Building FFTW for your box should be as simple as ./configure; make; make install. The install com-
mand typically requires root privileges (e.g. invoke it via sudo), unless you specify a local directory with the “–prefix”
option of configure. Type ./configure --help to see various options.
The Intel MKL math library is part of the Intel compiler suite. It can be used with the Intel or GNU compiler (see the
FFT_LIB setting above).
Performing 3d FFTs in parallel can be time consuming due to data access and required communication. This cost
can be reduced by performing single-precision FFTs instead of double precision. Single precision means the real and
imaginary parts of a complex datum are 4-byte floats. Double precision means they are 8-byte doubles. Note that
Fourier transform and related PPPM operations are somewhat less sensitive to floating point truncation errors and
thus the resulting error is less than the difference in precision. Using the -DFFT_SINGLE setting trades off a little
accuracy for reduced memory use and parallel communication costs for transposing 3d FFT data.
When using -DFFT_SINGLE with FFTW3 you may need to build the FFTW library a second time with support for
single-precision.
For FFTW3, do the following, which should produce the additional library libfftw3f.a or libfftw3f.so.

make clean
./configure --enable-single; make; make install

Performing 3d FFTs requires communication to transpose the 3d FFT grid. The data packing/unpacking for this can
be done in one of 3 modes (ARRAY, POINTER, MEMCPY) as set by the FFT_PACK syntax above. Depending on
the machine, the size of the FFT grid, the number of processors used, one option may be slightly faster. The default is
ARRAY mode.

42 Chapter 3. Build LAMMPS

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3.5.3 Size of LAMMPS integer types

LAMMPS has a few integer data types which can be defined as either 4-byte (= 32-bit) or 8-byte (= 64-bit) integers at
compile time. The default setting of “smallbig” is almost always adequate.

CMake build

-D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall

Traditional build

If you want a setting different from the default, you need to edit your machine Makefile.

LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL

The default setting is -DLAMMPS_SMALLBIG if nothing is specified

CMake and make info

The default “smallbig” setting allows for simulations with:

• total atom count = 2^63 atoms (about 9e18)
• total timesteps = 2^63 (about 9e18)
• atom IDs = 2^31 (about 2 billion)
• image flags = roll over at 512
The “bigbig” setting increases the latter two limits. It allows for:
• total atom count = 2^63 atoms (about 9e18)
• total timesteps = 2^63 (about 9e18)
• atom IDs = 2^63 (about 9e18)
• image flags = roll over at about 1 million (2^20)
The “smallsmall” setting is only needed if your machine does not support 8-byte integers. It allows for:
• total atom count = 2^31 atoms (about 2 billion)
• total timesteps = 2^31 (about 2 billion)
• atom IDs = 2^31 (about 2 billion)
• image flags = roll over at 512 (2^9)
Atom IDs are not required for atomic systems which do not store bond topology information, though IDs are enabled
by default. The atom_modify id no command will turn them off. Atom IDs are required for molecular systems with
bond topology (bonds, angles, dihedrals, etc). Thus if you model a molecular system with more than 2 billion atoms,
you need the “bigbig” setting.
Image flags store 3 values per atom which count the number of times an atom has moved through the periodic box
in each dimension. See the dump doc page for a discussion. If an atom moves through the periodic box more than
this limit, the value will “roll over”, e.g. from 511 to -512, which can cause diagnostics like the mean-squared
displacement, as calculated by the compute msd command, to be faulty.

3.5. Optional build settings 43

LAMMPS Documentation

Note that the USER-ATC package and the USER-INTEL package are currently not compatible with the “bigbig”
setting. Also, there are limitations when using the library interface. Some functions with known issues have been
replaced by dummy calls printing a corresponding error rather than crashing randomly or corrupting data.
Also note that the GPU package requires its lib/gpu library to be compiled with the same size setting, or the link
will fail. A CMake build does this automatically. When building with make, the setting in whichever lib/gpu/
Makefile is used must be the same as above.

3.5.4 Output of JPG, PNG, and movie files

The dump image command has options to output JPEG or PNG image files. Likewise the dump movie command
outputs movie files in MPEG format. Using these options requires the following settings:

CMake build

-D WITH_JPEG=value # yes or no
# default = yes if CMake finds JPEG files, else no
-D WITH_PNG=value # yes or no
# default = yes if CMake finds PNG and ZLIB files, else no
-D WITH_FFMPEG=value # yes or no
# default = yes if CMake can find ffmpeg, else no

Usually these settings are all that is needed. If CMake cannot find the graphics header, library, executable files, you
can set these variables:

-D JPEG_INCLUDE_DIR=path # path to jpeglib.h header file

-D JPEG_LIBRARIES=path # path to libjpeg.a (.so) file
-D PNG_INCLUDE_DIR=path # path to png.h header file
-D PNG_LIBRARIES=path # path to libpng.a (.so) file
-D ZLIB_INCLUDE_DIR=path # path to zlib.h header file
-D ZLIB_LIBRARIES=path # path to libz.a (.so) file
-D FFMPEG_EXECUTABLE=path # path to ffmpeg executable

Traditional make

LMP_INC = -DLAMMPS_JPEG
LMP_INC = -DLAMMPS_PNG
LMP_INC = -DLAMMPS_FFMPEG

JPG_INC = -I/usr/local/include # path to jpeglib.h, png.h, zlib.h header files if

,→make cannot find them

JPG_PATH = -L/usr/lib # paths to libjpeg.a, libpng.a, libz.a (.so) files

,→if make cannot find them

JPG_LIB = -ljpeg -lpng -lz # library names

As with CMake, you do not need to set JPG_INC or JPG_PATH, if make can find the graphics header and library
files. You must specify JPG_LIB with a list of graphics libraries to include in the link. You must insure ffmpeg is in
a directory where LAMMPS can find it at runtime, that is a directory in your PATH environment variable.

44 Chapter 3. Build LAMMPS

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CMake and make info

Using ffmpeg to output movie files requires that your machine supports the “popen” function in the standard runtime
library.

Note: On some clusters with high-speed networks, using the fork() library call (required by popen()) can interfere
with the fast communication library and lead to simulations using ffmpeg to hang or crash.

3.5.5 Read or write compressed files

If this option is enabled, large files can be read or written with gzip compression by several LAMMPS commands,
including read_data, rerun, and dump.

CMake build

-D WITH_GZIP=value # yes or no
# default is yes if CMake can find gzip, else no
-D GZIP_EXECUTABLE=path # path to gzip executable if CMake cannot find it

Traditional make

LMP_INC = -DLAMMPS_GZIP

CMake and make info

This option requires that your machine supports the “popen()” function in the standard runtime library and that a gzip
executable can be found by LAMMPS during a run.

Note: On some clusters with high-speed networks, using the fork() library call (required by popen()) can interfere with
the fast communication library and lead to simulations using compressed output or input to hang or crash. For selected
operations, compressed file I/O is also available using a compression library instead, which is what the COMPRESS
package enables.

3.5.6 Memory allocation alignment

This setting enables the use of the posix_memalign() call instead of malloc() when LAMMPS allocates large chunks
or memory. This can make vector instructions on CPUs more efficient, if dynamically allocated memory is aligned
on larger-than-default byte boundaries. On most current systems, the malloc() implementation returns pointers that
are aligned to 16-byte boundaries. Using SSE vector instructions efficiently, however, requires memory blocks being
aligned on 64-byte boundaries.

3.5. Optional build settings 45

LAMMPS Documentation

CMake build

-D LAMMPS_MEMALIGN=value # 0, 8, 16, 32, 64 (default)

Use a LAMMPS_MEMALIGN value of 0 to disable using posix_memalign() and revert to using the malloc() C-library
function instead. When compiling LAMMPS for Windows systems, malloc() will always be used and this setting
ignored.

Traditional make

LMP_INC = -DLAMMPS_MEMALIGN=value # 8, 16, 32, 64

Do not set -DLAMMPS_MEMALIGN, if you want to have memory allocated with the malloc() function call instead.
-DLAMMPS_MEMALIGN cannot be used on Windows, as it does use different function calls for allocating aligned
memory, that are not compatible with how LAMMPS manages its dynamical memory.

3.5.7 Workaround for long long integers

If your system or MPI version does not recognize “long long” data types, the following setting will be needed. It
converts “long long” to a “long” data type, which should be the desired 8-byte integer on those systems:

CMake build

-D LAMMPS_LONGLONG_TO_LONG=value # yes or no (default)

Traditional make

LMP_INC = -DLAMMPS_LONGLONG_TO_LONG

3.5.8 Exception handling when using LAMMPS as a library

This setting is useful when external codes drive LAMMPS as a library. With this option enabled, LAMMPS errors do
not kill the calling code. Instead, the call stack is unwound and control returns to the caller, e.g. to Python. Of course,
the calling code has to be set up to catch exceptions thrown from within LAMMPS.

CMake build

-D LAMMPS_EXCEPTIONS=value # yes or no (default)

46 Chapter 3. Build LAMMPS

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Traditional make

LMP_INC = -DLAMMPS_EXCEPTIONS

Note: When LAMMPS is running in parallel, it is not always possible to cleanly recover from an exception since not
all parallel ranks may throw an exception and thus other MPI ranks may get stuck waiting for messages from the ones
with errors.

3.6 Include packages in build

In LAMMPS, a package is a group of files that enable a specific set of features. For example, force fields for molecular
systems or rigid-body constraints are in packages. In the src directory, each package is a sub-directory with the package
name in capital letters.
An overview of packages is given on the Packages doc page. Brief overviews of each package are on the Packages
details doc page.
When building LAMMPS, you can choose to include or exclude each package. In general there is no need to include
a package if you never plan to use its features.
If you get a run-time error that a LAMMPS command or style is “unknown”, it is often because the command is
contained in a package, and your build did not include that package. If the command or style is available in a package
included in the LAMMPS distribution, the error message will indicate which package would be needed. Running
LAMMPS with the -h command-line switch will print all optional commands and packages that were enabled when
building that executable.
For the majority of packages, if you follow the single step below to include it, you can then build LAMMPS exactly
the same as you would without any packages installed. A few packages may require additional steps, as explained on
the Build extras doc page.
These links take you to the extra instructions for those select packages:

COMPRESS GPU KIM KOKKOS LATTE MESSAGE

MSCG OPT POEMS PYTHON VORONOI USER-ADIOS
USER-ATC USER-AWPMD USER- USER-H5MD USER- USER-MOLFILE
COLVARS INTEL
USER-NETCDF USER- USER-OMP USER- USER-QUIP USER-
PLUMED QMMM SCAFACOS
USER-SMD USER-VTK

The mechanism for including packages is simple but different for CMake versus make.

3.6. Include packages in build 47

LAMMPS Documentation

3.6.1 CMake build

-D PKG_NAME=value # yes or no (default)

Examples:

-D PKG_MANYBODY=yes
-D PKG_USER-INTEL=yes

All standard and user packages are included the same way. Note that USER packages have a hyphen between USER
and the rest of the package name, not an underscore.
See the shortcut section below for how to install many packages at once with CMake.

Note: If you toggle back and forth between building with CMake vs make, no packages in the src directory can be
installed when you invoke cmake. CMake will give an error if that is not the case, indicating how you can un-install
all packages in the src dir.

3.6.2 Traditional make

cd lammps/src
make ps # check which packages are currently installed
make yes-name # install a package with name
make no-name # un-install a package with name
make mpi # build LAMMPS with whatever packages are now installed

Examples:

make no-rigid
make yes-user-intel

All standard and user packages are included the same way.
See the shortcut section below for how to install many packages at once with make.

Note: You must always re-build LAMMPS (via make) after installing or un-installing a package, for the action to
take effect.

Note: You cannot install or un-install packages and build LAMMPS in a single make command with multiple targets,
e.g. make yes-colloid mpi. This is because the make procedure creates a list of source files that will be out-of-date
for the build if the package configuration changes within the same command. You can include or exclude multiple
packages in a single make command, e.g. make yes-colloid no-manybody.

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3.6.3 CMake and make info

Any package can be included or excluded in a LAMMPS build, independent of all other packages. However, some
packages include files derived from files in other packages. LAMMPS checks for this and does the right thing.
Individual files are only included if their dependencies are already included. Likewise, if a package is excluded, other
files dependent on that package are also excluded.
When you download a LAMMPS tarball or download LAMMPS source files from the git repository, no packages are
pre-installed in the src directory.

Note: Prior to Aug 2018, if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, MOLECULE) were pre-
installed in the src directory. That is no longer the case, so that CMake will build as-is without the need to un-install
those packages.

CMake presets for installing many packages

Instead of specifying all the CMake options via the command-line, CMake allows initializing its settings cache using
script files. These are regular CMake files which can manipulate and set CMake variables (which represent selected
options), and can also contain control flow constructs for more complex operations.
LAMMPS includes several of these files to define configuration “presets”, similar to the options that exist for the Make
based system. Using these files you can enable/disable portions of the available packages in LAMMPS. If you need a
custom preset you can take one of them as a starting point and customize it to your needs.

cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake # enable just a few core

,→packages

cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake # enable most packages

cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake # enable packages which
,→download sources or potential files

cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that

,→do require extra libraries or tools

cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use

,→the Clang compilers by default

cmake -C ../cmake/presets/intel.cmake [OPTIONS] ../cmake # change settings to use

,→the Intel compilers by default

cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake # enable all packages

cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake # disable all packages
mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake # compile
,→with MinGW cross compilers

Note: Running cmake this way manipulates the CMake settings cache in your current build directory. You can
combine multiple presets and options in a single cmake run, or change settings incrementally by running cmake with
new flags.

3.6. Include packages in build 49

LAMMPS Documentation

Example

# build LAMMPS with most commonly used packages, but then remove
# those requiring additional library or tools, but still enable
# GPU package and configure it for using CUDA. You can run.
mkdir build
cd build
cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on -D
,→GPU_API=cuda ../cmake

# to add another package, say BODY to the previous configuration you can run:
cmake -D PKG_BODY=on .

# to reset the package selection from above to the default of no packages

# but leaving all other settings untouched. You can run:
cmake -C ../cmake/presets/no_all.cmake .

3.6.4 Make shortcuts for installing many packages

The following commands are useful for managing package source files and their installation when building LAMMPS
via traditional make. Just type make in lammps/src to see a one-line summary.
These commands install/un-install sets of packages:

make yes-all # install all packages

make no-all # uninstall all packages
make yes-standard or make yes-std # install standard packages
make no-standard or make no-std # uninstall standard packages
make yes-user # install user packages
make no-user # uninstall user packages
make yes-lib # install packages that require extra libraries
make no-lib # uninstall packages that require extra libraries
make yes-ext # install packages that require external libraries
make no-ext # uninstall packages that require external
,→libraries

which install/un-install various sets of packages. Typing make package will list all the these commands.

Note: Installing or un-installing a package for the make based build process works by simply copying files back
and forth between the main source directory src and the sub-directories with the package name (e.g. src/KSPACE,
src/USER-ATC), so that the files are included or excluded when LAMMPS is built. Only source files in the src folder
will be compiled.

The following make commands help manage files that exist in both the src directory and in package sub-directories.
You do not normally need to use these commands unless you are editing LAMMPS files or are installing a patch
downloaded from the LAMMPS web site.
Type make package-status or make ps to show which packages are currently installed. For those that are
installed, it will list any files that are different in the src directory and package sub-directory.
Type make package-installed or make pi to show which packages are currently installed, without listing
the status of packages that are not installed.

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Type make package-update or make pu to overwrite src files with files from the package sub-directories if the
package is installed. It should be used after a patch has been applied, since patches only update the files in the package
sub-directory, but not the src files.
Type make package-overwrite to overwrite files in the package sub-directories with src files.
Type make package-diff to list all differences between pairs of files in both the source directory and the package
directory.

3.7 Packages with extra build options

When building with some packages, additional steps may be required, in addition to:

$ cmake -D PKG_NAME=yes

or

$ make yes-name

as described on the Build_package doc page.

For a CMake build there may be additional optional or required variables to set. For a build with make, a provided
library under the lammps/lib directory may need to be built first. Or an external library may need to exist on your
system or be downloaded and built. You may need to tell LAMMPS where it is found on your system.
This is the list of packages that may require additional steps.

COMPRESS GPU KIM KOKKOS LATTE MESSAGE

MSCG OPT POEMS PYTHON VORONOI USER-ADIOS
USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-INTEL USER-MESONT
USER-MOLFILE USER-NETCDF USER-PLUMED USER-OMP USER-QMMM USER-QUIP
USER-SCAFACOS USER-SMD USER-VTK

3.7.1 COMPRESS package

To build with this package you must have the zlib compression library available on your system.

CMake build

If CMake cannot find the library, you can set these variables:

-D ZLIB_INCLUDE_DIR=path # path to zlib.h header file

-D ZLIB_LIBRARIES=path # path to libz.a (.so) file

3.7. Packages with extra build options 51

LAMMPS Documentation

Traditional make

If make cannot find the library, you can edit the file lib/compress/Makefile.lammps to specify the paths and
library name.

3.7.2 GPU package

To build with this package, you must choose options for precision and which GPU hardware to build for. The GPU
package currently supports three different types of backends: OpenCL, CUDA and HIP.

CMake build

-D GPU_API=value # value = opencl (default) or cuda or hip

-D GPU_PREC=value # precision setting
# value = double or mixed (default) or single
-D OCL_TUNE=value # hardware choice for GPU_API=opencl
# generic (default) or intel (Intel CPU) or fermi,
,→kepler, cypress (NVIDIA)

-D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda

# value = sm_XX, see below
# default is sm_50
-D HIP_ARCH=value # primary GPU hardware choice for GPU_API=hip
# value depends on selected HIP_PLATFORM
# default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50'
,→for HIP_PLATFORM=nvcc

-D HIP_USE_DEVICE_SORT=value # enables GPU sorting

# value = yes (default) or no
-D CUDPP_OPT=value # optimization setting for GPU_API=cuda
# enables CUDA Performance Primitives Optimizations
# value = yes (default) or no
-D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-
,→cuda-mps daemon

# value = yes or no (default)

GPU_ARCH settings for different GPU hardware is as follows:

• sm_12 or sm_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5)
• sm_20 or sm_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5)
• sm_30 or sm_35 or sm_37 for Kepler (supported since CUDA 5)
• sm_50 or sm_52 for Maxwell (supported since CUDA 6)
• sm_60 or sm_61 for Pascal (supported since CUDA 8)
• sm_70 for Volta (supported since CUDA 9)
• sm_75 for Turing (supported since CUDA 10)
A more detailed list can be found, for example, at Wikipedia’s CUDA article
CMake can detect which version of the CUDA toolkit is used and thus can include support for all major GPU architec-
tures supported by this toolkit. Thus the GPU_ARCH setting is merely an optimization, to have code for the preferred
GPU architecture directly included rather than having to wait for the JIT compiler of the CUDA driver to translate it.

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When building with CMake, you must NOT build the GPU library in lib/gpu using the traditional build procedure.
CMake will detect files generated by that process and will terminate with an error and a suggestion for how to remove
them.
If you are compiling with HIP, note that before running CMake you will have to set appropriate environment variables.
Some variables such as HCC_AMDGPU_TARGET or CUDA_PATH are necessary for hipcc and the linker to work
correctly.

# AMDGPU target
export HIP_PLATFORM=hcc
export HCC_AMDGPU_TARGET=gfx906
cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
make -j 4

# CUDA target
# !!! DO NOT set CMAKE_CXX_COMPILER !!!
export HIP_PLATFORM=nvcc
export CUDA_PATH=/usr/local/cuda
cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=sm_70 ..
make -j 4

Traditional make

Before building LAMMPS, you must build the GPU library in lib/gpu. You can do this manually if you prefer; fol-
low the instructions in lib/gpu/README. Note that the GPU library uses MPI calls, so you must use the same MPI
library (or the STUBS library) settings as the main LAMMPS code. This also applies to the -DLAMMPS_BIGBIG,
-DLAMMPS_SMALLBIG, or -DLAMMPS_SMALLSMALL settings in whichever Makefile you use.
You can also build the library in one step from the lammps/src dir, using a command like these, which simply
invoke the lib/gpu/Install.py script with the specified args:

$ make lib-gpu # print help message

$ make lib-gpu args="-b" # build GPU library with default Makefile.linux
$ make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.
,→single, altered for single-precision

$ make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed
,→precision and P100 using other settings in Makefile.mpi

Note that this procedure starts with a Makefile.machine in lib/gpu, as specified by the “-m” switch. For your con-
venience, machine makefiles for “mpi” and “serial” are provided, which have the same settings as the corresponding
machine makefiles in the main LAMMPS source folder. In addition you can alter 4 important settings in the Make-
file.machine you start from via the corresponding -c, -a, -p, -e switches (as in the examples above), and also save a
copy of the new Makefile if desired:
• CUDA_HOME = where NVIDIA CUDA software is installed on your system
• CUDA_ARCH = sm_XX, what GPU hardware you have, same as CMake GPU_ARCH above
• CUDA_PRECISION = precision (double, mixed, single)
• EXTRAMAKE = which Makefile.lammps.* file to copy to Makefile.lammps
The file Makefile.linux_multi is set up to include support for multiple GPU architectures as supported by the CUDA
toolkit in use. This is done through using the “–gencode ” flag, which can be used multiple times and thus support all
GPU architectures supported by your CUDA compiler.
If the library build is successful, 3 files should be created: lib/gpu/libgpu.a, lib/gpu/nvc_get_devices,
and lib/gpu/Makefile.lammps. The latter has settings that enable LAMMPS to link with CUDA libraries. If

3.7. Packages with extra build options 53

LAMMPS Documentation

the settings in Makefile.lammps for your machine are not correct, the LAMMPS build will fail, and lib/gpu/
Makefile.lammps may need to be edited.

Note: If you re-build the GPU library in lib/gpu, you should always un-install the GPU package in lammps/src,
then re-install it and re-build LAMMPS. This is because the compilation of files in the GPU package uses the library
settings from the lib/gpu/Makefile.machine used to build the GPU library.

3.7.3 KIM package

To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include
the KIM models that you want to use with LAMMPS.
If you would like to use the kim_query command, you also need to have libcurl installed with the matching develop-
ment headers and the curl-config tool.
If you would like to use the kim_property command, you need to build LAMMPS with the Python 3.6 or later package
installed. See the Python doc page for more info on building LAMMPS with the version of Python on your system.
After successfully building LAMMPS with Python, you need to install the kim-property Python package, which can be
easily done using pip as pip install kim-property, or from the conda-forge channel as conda install
kim-property if LAMMPS is built in Conda. More detailed information is available at: kim-property installation.
In addition to installing the KIM API, it is also necessary to install the library of KIM models (interatomic potentials).
See Obtaining KIM Models to learn how to install a pre-build binary of the OpenKIM Repository of Models. See the
list of all KIM models here: https://openkim.org/browse/models
(Also note that when downloading and installing from source the KIM API library with all its models, may take a long
time (tens of minutes to hours) to build. Of course you only need to do that once.)

CMake build

-D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no

,→(default) or yes

-D LMP_DEBUG_CURL=value # set libcurl verbose mode on/off, value = off

,→(default) or on

-D LMP_NO_SSL_CHECK=value # tell libcurl to not verify the peer, value = no

,→(default) or yes

If DOWNLOAD_KIM is set, the KIM library will be downloaded and built inside the CMake build directory. If the KIM
library is already on your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH environment
variable so that libkim-api can be found.
For using OpenKIM web queries in LAMMPS:
If the LMP_DEBUG_CURL environment variable is set, the libcurl verbose mode will be on, and any libcurl calls within
the KIM web query display a lot of information about libcurl operations. You hardly ever want this set in production
use, you will almost always want this when you debug or report problems.
The libcurl performs peer SSL certificate verification by default. This verification is done using a CA certificate
store that the SSL library can use to make sure the peer’s server certificate is valid. If SSL reports an error (“cer-
tificate verify failed”) during the handshake and thus refuses further communication with that server, you can set
LMP_NO_SSL_CHECK. If LMP_NO_SSL_CHECK is set, libcurl does not verify the peer and connection succeeds
regardless of the names in the certificate. This option is insecure. As an alternative, you can specify your own CA cert
path by setting the environment variable CURL_CA_BUNDLE to the path of your choice. A call to the KIM web query
would get this value from the environmental variable.

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Traditional make

You can download and build the KIM library manually if you prefer; follow the instructions in lib/kim/README.
You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/
kim/Install.py script with the specified args.

$ make lib-kim # print help message

$ make lib-kim args="-b " # (re-)install KIM API lib with only example models
$ make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto
,→plus one model

$ make lib-kim args="-b -a everything" # install KIM API lib with all models
$ make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one
,→model or model driver

$ make lib-kim args="-p /usr/local" # use an existing KIM API installation at the
,→provided location

$ make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" #

,→ditto but add one model or driver

Settings for OpenKIM web queries discussed above need to be applied by adding them to the LMP_INC variable
through editing the Makefile.machine you are using. For example:

LMP_INC = -DLMP_NO_SSL_CHECK

3.7.4 KOKKOS package

Using the KOKKOS package requires choosing several settings. You have to select whether you want to compile with
parallelization on the host and whether you want to include offloading of calculations to a device (e.g. a GPU). The
default setting is to have no host parallelization and no device offloading. In addition, you can select the hardware
architecture to select the instruction set. Since most hardware is backward compatible, you may choose settings for an
older architecture to have an executable that will run on this and newer architectures.

Note: If you run Kokkos on a different GPU architecture than what LAMMPS was compiled with, there will be a
delay during device initialization while the just-in-time compiler is recompiling all GPU kernels for the new hardware.
This is, however, only supported for GPUs of the same major hardware version and different minor hardware versions,
e.g. 5.0 and 5.2 but not 5.2 and 6.0. LAMMPS will abort with an error message indicating a mismatch, if that happens.

The settings discussed below have been tested with LAMMPS and are confirmed to work. Kokkos is an active project
with ongoing improvements and projects working on including support for additional architectures. More information
on Kokkos can be found on the Kokkos GitHub project.

Available Architecture settings

These are the possible choices for the Kokkos architecture ID. They must be specified in uppercase.

Arch-ID HOST or GPU Description

AMDAVX HOST AMD 64-bit x86 CPU (AVX 1)
EPYC HOST AMD EPYC Zen class CPU (AVX 2)
ARMV80 HOST ARMv8.0 Compatible CPU
ARMV81 HOST ARMv8.1 Compatible CPU
continues on next page

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Table 1 – continued from previous page

ARMV8_THUNDERX HOST ARMv8 Cavium ThunderX CPU
ARMV8_THUNDERX2 HOST ARMv8 Cavium ThunderX2 CPU
WSM HOST Intel Westmere CPU (SSE 4.2)
SNB HOST Intel Sandy/Ivy Bridge CPU (AVX 1)
HSW HOST Intel Haswell CPU (AVX 2)
BDW HOST Intel Broadwell Xeon E-class CPU (AVX 2 + transactional mem)
SKX HOST Intel Sky Lake Xeon E-class HPC CPU (AVX512 + transactional mem)
KNC HOST Intel Knights Corner Xeon Phi
KNL HOST Intel Knights Landing Xeon Phi
BGQ HOST IBM Blue Gene/Q CPU
POWER7 HOST IBM POWER7 CPU
POWER8 HOST IBM POWER8 CPU
POWER9 HOST IBM POWER9 CPU
KEPLER30 GPU NVIDIA Kepler generation CC 3.0 GPU
KEPLER32 GPU NVIDIA Kepler generation CC 3.2 GPU
KEPLER35 GPU NVIDIA Kepler generation CC 3.5 GPU
KEPLER37 GPU NVIDIA Kepler generation CC 3.7 GPU
MAXWELL50 GPU NVIDIA Maxwell generation CC 5.0 GPU
MAXWELL52 GPU NVIDIA Maxwell generation CC 5.2 GPU
MAXWELL53 GPU NVIDIA Maxwell generation CC 5.3 GPU
PASCAL60 GPU NVIDIA Pascal generation CC 6.0 GPU
PASCAL61 GPU NVIDIA Pascal generation CC 6.1 GPU
VOLTA70 GPU NVIDIA Volta generation CC 7.0 GPU
VOLTA72 GPU NVIDIA Volta generation CC 7.2 GPU
TURING75 GPU NVIDIA Turing generation CC 7.5 GPU
VEGA900 GPU AMD GPU MI25 GFX900
VEGA906 GPU AMD GPU MI50/MI60 GFX906

Basic CMake build settings:

For multicore CPUs using OpenMP, set these 2 variables.

-D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above

-D Kokkos_ENABLE_OPENMP=yes
-D BUILD_OMP=yes

Please note that enabling OpenMP for KOKKOS requires that OpenMP is also enabled for the rest of LAMMPS.
For Intel KNLs using OpenMP, set these variables:

-D Kokkos_ARCH_KNL=yes
-D Kokkos_ENABLE_OPENMP=yes

For NVIDIA GPUs using CUDA, set these variables:

-D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above

-D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above
-D Kokkos_ENABLE_CUDA=yes
-D Kokkos_ENABLE_OPENMP=yes
-D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper

This will also enable executing FFTs on the GPU, either via the internal KISSFFT library, or - by preference - with the
cuFFT library bundled with the CUDA toolkit, depending on whether CMake can identify its location. The wrapper

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value for CMAKE_CXX_COMPILER variable is the path to the CUDA nvcc compiler wrapper provided in the Kokkos
library: lib/kokkos/bin/nvcc_wrapper. The setting should include the full path name to the wrapper, e.g.

-D CMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper

To simplify the compilation, three preset files are included in the cmake/presets folder, kokkos-serial.
cmake, kokkos-openmp.cmake, and kokkos-cuda.cmake. They will enable the KOKKOS package and
enable some hardware choice. So to compile with OpenMP host parallelization, CUDA device parallelization (for
GPUs with CC 5.0 and up) with some common packages enabled, you can do the following:

mkdir build-kokkos-cuda
cd build-kokkos-cuda
cmake -C ../cmake/presets/minimal.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake
cmake --build .

Basic traditional make settings:

Choose which hardware to support in Makefile.machine via KOKKOS_DEVICES and KOKKOS_ARCH settings.
See the src/MAKE/OPTIONS/Makefile.kokkos* files for examples.
For multicore CPUs using OpenMP:

KOKKOS_DEVICES = OpenMP
KOKKOS_ARCH = HOSTARCH # HOSTARCH = HOST from list above

For Intel KNLs using OpenMP:

KOKKOS_DEVICES = OpenMP
KOKKOS_ARCH = KNL

For NVIDIA GPUs using CUDA:

KOKKOS_DEVICES = Cuda
KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the
,→GPU

KOKKOS_CUDA_OPTIONS = "enable_lambda"
# GPUARCH = GPU from list above
FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional)
FFT_LIB = -lcufft # link to cuFFT library

For GPUs, you also need the following lines in your Makefile.machine before the CC line is defined. They tell
mpicxx to use an nvcc compiler wrapper, which will use nvcc for compiling CUDA files and a C++ compiler for
non-Kokkos, non-CUDA files.

# For OpenMPI
KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
CC = mpicxx

# For MPICH and derivatives

KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
CC = mpicxx -cxx=$(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper

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LAMMPS Documentation

Advanced KOKKOS compilation settings

There are other allowed options when building with the KOKKOS package that can improve performance or assist in
debugging or profiling. Below are some examples that may be useful in combination with LAMMPS. For the full list
(which keeps changing as the Kokkos package itself evolves), please consult the Kokkos library documentation.
As alternative to using multi-threading via OpenMP (-DKokkos_ENABLE_OPENMP=on
or KOKKOS_DEVICES=OpenMP) it is also possible to use Posix threads directly
(-DKokkos_ENABLE_PTHREAD=on or KOKKOS_DEVICES=Pthread). While binding of threads to indi-
vidual or groups of CPU cores is managed in OpenMP with environment variables, you need assistance from
either the “hwloc” or “libnuma” library for the Pthread thread parallelization option. To enable use with CMake:
-DKokkos_ENABLE_HWLOC=on or -DKokkos_ENABLE_LIBNUMA=on; and with conventional make:
KOKKOS_USE_TPLS=hwloc or KOKKOS_USE_TPLS=libnuma.
The CMake option -DKokkos_ENABLE_LIBRT=on or the makefile setting KOKKOS_USE_TPLS=librt enables
the use of a more accurate timer mechanism on many Unix-like platforms for internal profiling.
The CMake option -DKokkos_ENABLE_DEBUG=on or the makefile setting KOKKOS_DEBUG=yes enables print-
ing of run-time debugging information that can be useful. It also enables runtime bounds checking on Kokkos data
structures. As to be expected, enabling this option will negatively impact the performance and thus is only recom-
mended when developing a Kokkos-enabled style in LAMMPS.
The CMake option -DKokkos_ENABLE_CUDA_UVM=on or the makefile setting
KOKKOS_CUDA_OPTIONS=enable_lambda,force_uvm enables the use of CUDA “Unified Virtual Memory”
(UVM) in Kokkos. UVM allows to transparently use RAM on the host to supplement the memory used on the GPU
(with some performance penalty) and thus enables running larger problems that would otherwise not fit into the RAM
on the GPU.
Please note, that the LAMMPS KOKKOS package must always be compiled with the enable_lambda option when
using GPUs. The CMake configuration will thus always enable it.

3.7.5 LATTE package

To build with this package, you must download and build the LATTE library.

CMake build

-D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes

-D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location)

If DOWNLOAD_LATTE is set, the LATTE library will be downloaded and built inside the CMake build directory. If
the LATTE library is already on your system (in a location CMake cannot find it), LATTE_LIBRARY is the filename
(plus path) of the LATTE library file, not the directory the library file is in.

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Traditional make

You can download and build the LATTE library manually if you prefer; follow the instructions in lib/latte/
README. You can also do it in one step from the lammps/src dir, using a command like these, which simply
invokes the lib/latte/Install.py script with the specified args:

$ make lib-latte # print help message

$ make lib-latte args="-b" # download and build in lib/latte/LATTE-
,→master

$ make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/

,→latte

$ make lib-latte args="-b -m gfortran" # download and build in lib/latte and

# copy Makefile.lammps.gfortran to
,→ Makefile.lammps

Note that 3 symbolic (soft) links, includelink and liblink and filelink.o, are created in lib/latte to
point to required folders and files in the LATTE home directory. When LAMMPS itself is built it will use these links.
You should also check that the Makefile.lammps file you create is appropriate for the compiler you use on your
system to build LATTE.

3.7.6 MESSAGE package

This package can optionally include support for messaging via sockets, using the open-source ZeroMQ library, which
must be installed on your system.

CMake build

-D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes

-D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location)
-D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location)

Traditional make

Before building LAMMPS, you must build the CSlib library in lib/message. You can build the CSlib library
manually if you prefer; follow the instructions in lib/message/README. You can also do it in one step from the
lammps/src dir, using a command like these, which simply invoke the lib/message/Install.py script with
the specified args:

$ make lib-message # print help message

$ make lib-message args="-m -z" # build with MPI and socket (ZMQ) support
$ make lib-message args="-s" # build as serial lib with no ZMQ support

The build should produce two files: lib/message/cslib/src/libmessage.a and lib/message/

Makefile.lammps. The latter is copied from an existing Makefile.lammps.* and has settings to link with
the ZeroMQ library if requested in the build.

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LAMMPS Documentation

3.7.7 MSCG package

To build with this package, you must download and build the MS-CG library. Building the MS-CG library requires that
the GSL (GNU Scientific Library) headers and libraries are installed on your machine. See the lib/mscg/README
and MSCG/Install files for more details.

CMake build

-D DOWNLOAD_MSCG=value # download MSCG for build, value = no (default) or yes

-D MSCG_LIBRARY=path # MSCG library file (only needed if a custom location)
-D MSCG_INCLUDE_DIR=path # MSCG include directory (only needed if a custom location)

If DOWNLOAD_MSCG is set, the MSCG library will be downloaded and built inside the CMake build directory. If
the MSCG library is already on your system (in a location CMake cannot find it), MSCG_LIBRARY is the filename
(plus path) of the MSCG library file, not the directory the library file is in. MSCG_INCLUDE_DIR is the directory the
MSCG include file is in.

Traditional make

You can download and build the MS-CG library manually if you prefer; follow the instructions in lib/mscg/
README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke
the lib/mscg/Install.py script with the specified args:

$ make lib-mscg # print help message

$ make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-
,→master

# with the settings compatible with "make serial"

$ make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-
,→master

# with the settings compatible with "make mpi"

$ make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG
,→installation in /usr/local/mscg-release

Note that 2 symbolic (soft) links, “includelink” and “liblink”, will be created in lib/mscg to point to the MS-CG
src/installation dir. When LAMMPS is built in src it will use these links. You should not need to edit the
lib/mscg/Makefile.lammps file.

3.7.8 OPT package

CMake build

No additional settings are needed besides -D PKG_OPT=yes

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Traditional make

The compile flag -restrict must be used to build LAMMPS with the OPT package when using Intel compilers. It
should be added to the CCFLAGS line of your Makefile.machine. See src/MAKE/OPTIONS/Makefile.
opt for an example.

3.7.9 POEMS package

CMake build

No additional settings are needed besides -D PKG_OPT=yes

Traditional make

Before building LAMMPS, you must build the POEMS library in lib/poems. You can do this manually if you
prefer; follow the instructions in lib/poems/README. You can also do it in one step from the lammps/src dir,
using a command like these, which simply invoke the lib/poems/Install.py script with the specified args:

$ make lib-poems # print help message

$ make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with
,→"make serial")

$ make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as
,→with "make mpi")

$ make lib-poems args="-m icc" # build with Intel icc compiler

The build should produce two files: lib/poems/libpoems.a and lib/poems/Makefile.lammps. The
latter is copied from an existing Makefile.lammps.* and has settings needed to build LAMMPS with the PO-
EMS library (though typically the settings are just blank). If necessary, you can edit/create a new lib/poems/
Makefile.machine file for your system, which should define an EXTRAMAKE variable to specify a corresponding
Makefile.lammps.machine file.

3.7.10 PYTHON package

Building with the PYTHON package requires you have a Python shared library available on your system, which needs
to be a Python 2.7 version or a Python 3.x version. See lib/python/README for more details.

CMake build

-D PYTHON_EXECUTABLE=path # path to Python executable to use

Without this setting, CMake will guess the default Python on your system. To use a different Python version, you can
either create a virtualenv, activate it and then run cmake. Or you can set the PYTHON_EXECUTABLE variable to
specify which Python interpreter should be used. Note note that you will also need to have the development headers
installed for this version, e.g. python2-devel.

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LAMMPS Documentation

Traditional make

The build uses the lib/python/Makefile.lammps file in the compile/link process to find Python. You should
only need to create a new Makefile.lammps.* file (and copy it to Makefile.lammps) if the LAMMPS build
fails.

3.7.11 VORONOI package

To build with this package, you must download and build the Voro++ library.

CMake build

-D DOWNLOAD_VORO=value # download Voro++ for build, value = no (default) or yes

-D VORO_LIBRARY=path # Voro++ library file (only needed if at custom location)
-D VORO_INCLUDE_DIR=path # Voro++ include directory (only needed if at custom
,→location)

If DOWNLOAD_VORO is set, the Voro++ library will be downloaded and built inside the CMake build directory. If
the Voro++ library is already on your system (in a location CMake cannot find it), VORO_LIBRARY is the filename
(plus path) of the Voro++ library file, not the directory the library file is in. VORO_INCLUDE_DIR is the directory
the Voro++ include file is in.

Traditional make

You can download and build the Voro++ library manually if you prefer; follow the instructions in lib/voronoi/
README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke
the lib/voronoi/Install.py script with the specified args:

$ make lib-voronoi # print help message

$ make lib-voronoi args="-b" # download and build the default version
,→in lib/voronoi/voro++-<version>

$ make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in

,→$HOME/voro++

$ make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in
,→lib/voronoi/voro++-0.4.6

Note that 2 symbolic (soft) links, includelink and liblink, are created in lib/voronoi to point to the Voro++
source dir. When LAMMPS builds in src it will use these links. You should not need to edit the lib/voronoi/
Makefile.lammps file.

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3.7.12 USER-ADIOS package

The USER-ADIOS package requires the ADIOS I/O library, version 2.3.1 or newer. Make sure that you have ADIOS
built either with or without MPI to match if you build LAMMPS with or without MPI. ADIOS compilation settings
for LAMMPS are automatically detected, if the PATH and LD_LIBRARY_PATH environment variables have been
updated for the local ADIOS installation and the instructions below are followed for the respective build systems.

CMake build

-D ADIOS2_DIR=path # path is where ADIOS 2.x is installed

-D PKG_USER-ADIOS=yes

Traditional make

Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there
is nothing else to do:

$ make yes-user-adios

otherwise, set ADIOS2_DIR environment variable when turning on the package:

$ ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed

3.7.13 USER-ATC package

The USER-ATC package requires the MANYBODY package also be installed.

CMake build

No additional settings are needed besides “-D PKG_USER-ATC=yes” and “-D PKG_MANYBODY=yes”.

Traditional make

Before building LAMMPS, you must build the ATC library in lib/atc. You can do this manually if you prefer;
follow the instructions in lib/atc/README. You can also do it in one step from the lammps/src dir, using a
command like these, which simply invoke the lib/atc/Install.py script with the specified args:

$ make lib-atc # print help message

$ make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS
,→(settings as with "make serial")

$ make lib-atc args="-m mpi" # build with default MPI compiler (settings as
,→with "make mpi")

$ make lib-atc args="-m icc" # build with Intel icc compiler

The build should produce two files: lib/atc/libatc.a and lib/atc/Makefile.lammps. The latter is
copied from an existing Makefile.lammps.* and has settings needed to build LAMMPS with the ATC library. If
necessary, you can edit/create a new lib/atc/Makefile.machine file for your system, which should define an
EXTRAMAKE variable to specify a corresponding Makefile.lammps.<machine> file.

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LAMMPS Documentation

Note that the Makefile.lammps file has settings for the BLAS and LAPACK linear algebra libraries. As explained in
lib/atc/README these can either exist on your system, or you can use the files provided in lib/linalg. In the
latter case you also need to build the library in lib/linalg with a command like these:

$ make lib-linalg # print help message

$ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as
,→with "make serial")

$ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler
,→(settings as with "make mpi")

$ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler

3.7.14 USER-AWPMD package

CMake build

No additional settings are needed besides -D PKG_USER-AQPMD=yes.

Traditional make

Before building LAMMPS, you must build the AWPMD library in lib/awpmd. You can do this manually if you
prefer; follow the instructions in lib/awpmd/README. You can also do it in one step from the lammps/src dir,
using a command like these, which simply invoke the lib/awpmd/Install.py script with the specified args:

$ make lib-awpmd # print help message

$ make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS
,→(settings as with "make serial")
$ make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as
,→with "make mpi")

$ make lib-awpmd args="-m icc" # build with Intel icc compiler

The build should produce two files: lib/awpmd/libawpmd.a and lib/awpmd/Makefile.lammps. The lat-
ter is copied from an existing Makefile.lammps.* and has settings needed to build LAMMPS with the AWPMD
library. If necessary, you can edit/create a new lib/awpmd/Makefile.machine file for your system, which
should define an EXTRAMAKE variable to specify a corresponding Makefile.lammps.<machine> file.
Note that the Makefile.lammps file has settings for the BLAS and LAPACK linear algebra libraries. As explained
in lib/awpmd/README these can either exist on your system, or you can use the files provided in lib/linalg.
In the latter case you also need to build the library in lib/linalg with a command like these:

$ make lib-linalg # print help message

$ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as
,→with "make serial")

$ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler
,→(settings as with "make mpi")

$ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler

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3.7.15 USER-COLVARS package

This package includes into the LAMMPS distribution the Colvars library, which can be built for the most part with all
major versions of the C++ language.

CMake build

This is the recommended build recipe: no additional settings are normally needed besides -D
PKG_USER-COLVARS=yes.

Traditional make

Before building LAMMPS, one must build the Colvars library in lib/colvars.
This can be done manually in the same folder by using or adapting one of the provided Makefiles: for example,
Makefile.g++ for the GNU C++ compiler. C++11 compatibility may need to be enabled for some older compilers
(as is done in the example makefile).
In general, it is safer to use build setting consistent with the rest of LAMMPS. This is best carried out from the
LAMMPS src directory using a command like these, which simply invoke the lib/colvars/Install.py script
with the specified args:

$ make lib-colvars # print help message

$ make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as
,→with "make serial")

$ make lib-colvars args="-m mpi" # build with default MPI compiler (settings
,→as with "make mpi")

$ make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars
,→debugging enabled

The “machine” argument of the “-m” flag is used to find a Makefile.machine to use as build recipe. If it does not
already exist in lib/colvars, it will be auto-generated by using compiler flags consistent with those parsed from
the core LAMMPS makefiles.
Optional flags may be specified as environment variables:

$ COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much
,→slower)

$ COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton

,→(included otherwise)

The build should produce two files: the library lib/colvars/libcolvars.a (which also includes Lepton ob-
jects if enabled) and the specification file lib/colvars/Makefile.lammps. The latter is auto-generated, and
normally does not need to be edited.

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3.7.16 USER-PLUMED package

Before building LAMMPS with this package, you must first build PLUMED. PLUMED can be built as part of the
LAMMPS build or installed separately from LAMMPS using the generic plumed installation instructions. The USER-
PLUMED package has been tested to work with Plumed versions 2.4.x, 2.5.x, and 2.6.x and will error out, when trying
to run calculations with a different version of the Plumed kernel.
PLUMED can be linked into MD codes in three different modes: static, shared, and runtime. With the “static” mode,
all the code that PLUMED requires is linked statically into LAMMPS. LAMMPS is then fully independent from the
PLUMED installation, but you have to rebuild/relink it in order to update the PLUMED code inside it. With the
“shared” linkage mode, LAMMPS is linked to a shared library that contains the PLUMED code. This library should
preferably be installed in a globally accessible location. When PLUMED is linked in this way the same library can be
used by multiple MD packages. Furthermore, the PLUMED library LAMMPS uses can be updated without the need
for a recompile of LAMMPS for as long as the shared PLUMED library is ABI-compatible.
The third linkage mode is “runtime” which allows the user to specify which PLUMED kernel should be used at
runtime by using the PLUMED_KERNEL environment variable. This variable should point to the location of the
libplumedKernel.so dynamical shared object, which is then loaded at runtime. This mode of linking is particularly
convenient for doing PLUMED development and comparing multiple PLUMED versions as these sorts of comparisons
can be done without recompiling the hosting MD code. All three linkage modes are supported by LAMMPS on
selected operating systems (e.g. Linux) and using either CMake or traditional make build. The “static” mode should
be the most portable, while the “runtime” mode support in LAMMPS makes the most assumptions about operating
system and compiler environment. If one mode does not work, try a different one, switch to a different build system,
consider a global PLUMED installation or consider downloading PLUMED during the LAMMPS build.

CMake build

When the -D PKG_USER-PLUMED=yes flag is included in the cmake command you must ensure that GSL is
installed in locations that are specified in your environment. There are then two additional variables that control the
manner in which PLUMED is obtained and linked into LAMMPS.

-D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes

-D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default),
,→shared, or runtime

If DOWNLOAD_PLUMED is set to “yes”, the PLUMED library will be downloaded (the version of PLUMED that
will be downloaded is hard-coded to a vetted version of PLUMED, usually a recent stable release version) and built
inside the CMake build directory. If DOWNLOAD_PLUMED is set to “no” (the default), CMake will try to detect and link
to an installed version of PLUMED. For this to work, the PLUMED library has to be installed into a location where
the pkg-config tool can find it or the PKG_CONFIG_PATH environment variable has to be set up accordingly.
PLUMED should be installed in such a location if you compile it using the default make; make install commands.
The PLUMED_MODE setting determines the linkage mode for the PLUMED library. The allowed values for this flag
are “static” (default), “shared”, or “runtime”. For a discussion of PLUMED linkage modes, please see above. When
DOWNLOAD_PLUMED is enabled the static linkage mode is recommended.

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Traditional make

PLUMED needs to be installed before the USER-PLUMED package is installed so that LAMMPS can find the right
settings when compiling and linking the LAMMPS executable. You can either download and build PLUMED inside
the LAMMPS plumed library folder or use a previously installed PLUMED library and point LAMMPS to its location.
You also have to choose the linkage mode: “static” (default), “shared” or “runtime”. For a discussion of PLUMED
linkage modes, please see above.
Download/compilation/configuration of the plumed library can be done from the src folder through the following make
args:

$ make lib-plumed # print help message

$ make lib-plumed args="-b" # download and build PLUMED in lib/plumed/
,→plumed2

$ make lib-plumed args="-p $HOME/.local" # use existing PLUMED installation in $HOME/

,→.local

$ make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installation

,→in

# /usr/local and use shared linkage

,→mode

Note that 2 symbolic (soft) links, includelink and liblink are created in lib/plumed that point to the location
of the PLUMED build to use. A new file lib/plumed/Makefile.lammps is also created with settings suitable
for LAMMPS to compile and link PLUMED using the desired linkage mode. After this step is completed, you can
install the USER-PLUMED package and compile LAMMPS in the usual manner:

$ make yes-user-plumed
$ make machine

Once this compilation completes you should be able to run LAMMPS in the usual way. For shared linkage mode,
libplumed.so must be found by the LAMMPS executable, which on many operating systems means, you have to set
the LD_LIBRARY_PATH environment variable accordingly.
Support for the different linkage modes in LAMMPS varies for different operating systems, using the static linkage is
expected to be the most portable, and thus set to be the default.
If you want to change the linkage mode, you have to re-run “make lib-plumed” with the desired settings and do a
re-install if the USER-PLUMED package with “make yes-user-plumed” to update the required makefile settings with
the changes in the lib/plumed folder.

3.7.17 USER-H5MD package

To build with this package you must have the HDF5 software package installed on your system, which should include
the h5cc compiler and the HDF5 library.

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CMake build

No additional settings are needed besides -D PKG_USER-H5MD=yes.

This should auto-detect the H5MD library on your system. Several advanced CMake H5MD options exist if you need
to specify where it is installed. Use the ccmake (terminal window) or cmake-gui (graphical) tools to see these options
and set them interactively from their user interfaces.

Traditional make

Before building LAMMPS, you must build the CH5MD library in lib/h5md. You can do this manually if you prefer;
follow the instructions in lib/h5md/README. You can also do it in one step from the lammps/src dir, using a
command like these, which simply invoke the lib/h5md/Install.py script with the specified args:

$ make lib-h5md # print help message

$ make lib-h5md args="-m h5cc" # build with h5cc compiler

The build should produce two files: lib/h5md/libch5md.a and lib/h5md/Makefile.lammps. The latter
is copied from an existing Makefile.lammps.* and has settings needed to build LAMMPS with the system HDF5
library. If necessary, you can edit/create a new lib/h5md/Makefile.machine file for your system, which should
define an EXTRAMAKE variable to specify a corresponding Makefile.lammps.<machine> file.

3.7.18 USER-INTEL package

To build with this package, you must choose which hardware you want to build for, either x86 CPUs or Intel KNLs
in offload mode. You should also typically install the USER-OMP package, as it can be used in tandem with the
USER-INTEL package to good effect, as explained on the Speed intel doc page.
When using Intel compilers version 16.0 or later is required. You can also use the GNU or Clang compilers and
they will provide performance improvements over regular styles and USER-OMP styles, but less so than with the Intel
compilers. Please also note, that some compilers have been found to apply memory alignment constraints incompletely
or incorrectly and thus can cause segmentation faults in otherwise correct code when using features from the USER-
INTEL package.

CMake build

-D INTEL_ARCH=value # value = cpu (default) or knl

-D INTEL_LRT_MODE=value # value = threads, none, or c++11

In Long-range thread mode (LRT) a modified verlet style is used, that operates the Kspace calculation in a separate
thread concurrently to other calculations. This has to be enabled in the package intel command at runtime. With the
setting “threads” it used the pthreads library, while c++11 will use the built-in thread support of C++11 compilers. The
option “none” skips compilation of this feature. The default is to use “threads” if pthreads is available and otherwise
“none”.
Best performance is achieved with Intel hardware, Intel compilers, as well as the Intel TBB and MKL libraries.
However, the code also compiles, links, and runs with other compilers and without TBB and MKL.

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Traditional make

Choose which hardware to compile for in Makefile.machine via the following settings. See src/MAKE/OPTIONS/
Makefile.intel_cpu* and Makefile.knl files for examples. and src/USER-INTEL/README for addi-
tional information.
For CPUs:

OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-

,→usage=high

CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -

,→restrict $(OPTFLAGS)

LINKFLAGS = -g -qopenmp $(OPTFLAGS)

LIB = -ltbbmalloc

For KNLs:

OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits

CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -
,→restrict $(OPTFLAGS)

LINKFLAGS = -g -qopenmp $(OPTFLAGS)

LIB = -ltbbmalloc

3.7.19 USER-MESONT package

This package includes a library written in Fortran 90 in the lib/mesont folder, so a working Fortran 90 compiler
is required to compile it. Also, the files with the force field data for running the bundled examples are not included in
the source distribution. Instead they will be downloaded the first time this package is installed.
CMake build:
No additional settings are needed besides -D PKG_USER-MESONT=yes
Traditional make:
Before building LAMMPS, you must build the mesont library in lib/mesont. You can also do it in one step from
the lammps/src dir, using a command like these, which simply invoke the lib/mesont/Install.py script
with the specified args:

$ make lib-mesont # print help message

$ make lib-mesont args="-m gfortran" # build with GNU g++ compiler (settings as with
,→"make serial")

$ make lib-mesont args="-m ifort" # build with Intel icc compiler

The build should produce two files: lib/mesont/libmesont.a and lib/mesont/Makefile.lammps. The
latter is copied from an existing Makefile.lammps.\* and has settings needed to build LAMMPS with the mesont
library (though typically the settings contain only the Fortran runtime library). If necessary, you can edit/create a new
lib/mesont/Makefile.machine file for your system, which should define an EXTRAMAKE variable to specify
a corresponding Makefile.lammps.machine file.

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3.7.20 USER-MOLFILE package

CMake build

-D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are

,→installed

-D PKG_USER-MOLFILE=yes

Using “-D PKG_USER-MOLFILE=yes” enables the package, and setting “-D MOLFILE_INCLUDE DIRS” allows
to provide a custom location for the molfile plugin header files. These should match the ABI of the plugin files used,
and thus one typically sets them to include folder of the local VMD installation in use. LAMMPS ships with a couple
of default header files that correspond to a popular VMD version, usually the latest release.

Traditional make

The lib/molfile/Makefile.lammps file has a setting for a dynamic loading library libdl.a that is typically
present on all systems. It is required for LAMMPS to link with this package. If the setting is not valid for your system,
you will need to edit the Makefile.lammps file. See lib/molfile/README and lib/molfile/Makefile.
lammps for details. It is also possible to configure a different folder with the VMD molfile plugin header files.
LAMMPS ships with a couple of default headers, but these are not compatible with all VMD versions, so it is often
best to change this setting to the location of the same include files of the local VMD installation in use.

3.7.21 USER-NETCDF package

To build with this package you must have the NetCDF library installed on your system.

CMake build

No additional settings are needed besides -D PKG_USER-NETCDF=yes.

This should auto-detect the NETCDF library if it is installed on your system at standard locations. Several advanced
CMake NETCDF options exist if you need to specify where it was installed. Use the ccmake (terminal window) or
cmake-gui (graphical) tools to see these options and set them interactively from their user interfaces.

Traditional make

The lib/netcdf/Makefile.lammps file has settings for NetCDF include and library files which LAMMPS
needs to build with this package. If the settings are not valid for your system, you will need to edit the Makefile.
lammps file. See lib/netcdf/README for details.

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3.7.22 USER-OMP package

CMake build

No additional settings are required besides -D PKG_USER-OMP=yes. If CMake detects OpenMP support, the
USER-OMP code will be compiled with multi-threading support enabled, otherwise as optimized serial code.

Traditional make

To enable multi-threading support in the USER-OMP package (and other styles supporting OpenMP) the following
compile and link flags must be added to your Makefile.machine file. See src/MAKE/OPTIONS/Makefile.omp
for an example.

CCFLAGS: -fopenmp # for GNU and Clang Compilers

CCFLAGS: -qopenmp -restrict # for Intel compilers on Linux
LINKFLAGS: -fopenmp # for GNU and Clang Compilers
LINKFLAGS: -qopenmp # for Intel compilers on Linux

For other platforms and compilers, please consult the documentation about OpenMP support for your compiler.

3.7.23 USER-QMMM package

For using LAMMPS to do QM/MM simulations via the USER-QMMM package you need to build LAMMPS as a
library. A LAMMPS executable with fix qmmm included can be built, but will not be able to do a QM/MM simulation
on as such. You must also build a QM code - currently only Quantum ESPRESSO (QE) is supported - and create a
new executable which links LAMMPS and the QM code together. Details are given in the lib/qmmm/README file.
It is also recommended to read the instructions for linking with LAMMPS as a library for background information.
This requires compatible Quantum Espresso and LAMMPS versions. The current interface and makefiles have last
been verified to work in February 2020 with Quantum Espresso versions 6.3 to 6.5.

CMake build

When using CMake, building a LAMMPS library is required and it is recommended to build a shared library, since
any libraries built from the sources in the lib folder (including the essential libqmmm.a) are not included in the static
LAMMPS library and (currently) not installed, while their code is included in the shared LAMMPS library. Thus a
typical command line to configure building LAMMPS for USER-QMMM would be:

cmake -C ../cmake/presets/minimal.cmake -D PKG_USER-QMMM=yes \

-D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes ../cmake

After completing the LAMMPS build and also configuring and compiling Quantum ESPRESSO with external library
support (via “make couple”), go back to the lib/qmmm` folder and follow the instructions on
the README file to build the combined LAMMPS/QE QM/MM executable (pwqmmm.x) in
the ``lib/qmmm folder. You need to make certain, that

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Traditional make

Before building LAMMPS, you must build the QMMM library in lib/qmmm. You can do this manually if you prefer;
follow the first two steps explained in lib/qmmm/README. You can also do it in one step from the lammps/src
dir, using a command like these, which simply invoke the lib/qmmm/Install.py script with the specified args:

$ make lib-qmmm # print help message

$ make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as
,→in "make serial")

$ make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as
,→in "make mpi")

$ make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler

The build should produce two files: lib/qmmm/libqmmm.a and lib/qmmm/Makefile.lammps. The lat-
ter is copied from an existing Makefile.lammps.* and has settings needed to build LAMMPS with the
QMMM library (though typically the settings are just blank). If necessary, you can edit/create a new lib/qmmm/
Makefile.<machine> file for your system, which should define an EXTRAMAKE variable to specify a correspond-
ing Makefile.lammps.<machine> file.
You can then install QMMM package and build LAMMPS in the usual manner. After completing the LAMMPS build
and compiling Quantum ESPRESSO with external library support (via “make couple”), go back to the lib/qmmm
folder and follow the instructions in the README file to build the combined LAMMPS/QE QM/MM executable
(pwqmmm.x) in the lib/qmmm folder.

3.7.24 USER-QUIP package

To build with this package, you must download and build the QUIP library. It can be obtained from GitHub. For
support of GAP potentials, additional files with specific licensing conditions need to be downloaded and configured.
See step 1 and step 1.1 in the lib/quip/README file for details on how to do this.

CMake build

-D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location)

CMake will not download and build the QUIP library. But once you have done that, a CMake build of LAMMPS with
-D PKG_USER-QUIP=yes should work. Set QUIP_LIBRARY if CMake cannot find the QUIP library.

Traditional make

The download/build procedure for the QUIP library, described in lib/quip/README file requires setting two en-
vironment variables, QUIP_ROOT and QUIP_ARCH. These are accessed by the lib/quip/Makefile.lammps file which
is used when you compile and link LAMMPS with this package. You should only need to edit Makefile.lammps
if the LAMMPS build can not use its settings to successfully build on your system.

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3.7.25 USER-SCAFACOS package

To build with this package, you must download and build the ScaFaCoS Coulomb solver library

CMake build

-D DOWNLOAD_SCAFACOS=value # download ScaFaCoS for build, value = no (default) or

,→yes

-D SCAFACOS_LIBRARY=path # ScaFaCos library file (only needed if at custom

,→location)

-D SCAFACOS_INCLUDE_DIR=path # ScaFaCoS include directory (only needed if at custom

,→location)

If DOWNLOAD_SCAFACOS is set, the ScaFaCoS library will be downloaded and built inside the CMake build
directory. If the ScaFaCoS library is already on your system (in a location CMake cannot find it), SCAFA-
COS_LIBRARY is the filename (plus path) of the ScaFaCoS library file, not the directory the library file is in.
SCAFACOS_INCLUDE_DIR is the directory the ScaFaCoS include file is in.

Traditional make

You can download and build the ScaFaCoS library manually if you prefer; follow the instructions in lib/
scafacos/README. You can also do it in one step from the lammps/src dir, using a command like these, which
simply invoke the lib/scafacos/Install.py script with the specified args:
make lib-scafacos # print help message make lib-scafacos args=”-b” # download and build in lib/scafacos/scafacos-
<version> make lib-scafacos args=”-p $HOME/scafacos # use existing ScaFaCoS installation in $HOME/scafacos
Note that 2 symbolic (soft) links, includelink and liblink, are created in lib/scafacos to point to the
ScaFaCoS src dir. When LAMMPS builds in src it will use these links. You should not need to edit the lib/
scafacos/Makefile.lammps file.

3.7.26 USER-SMD package

To build with this package, you must download the Eigen3 library. Eigen3 is a template library, so you do not need to
build it.

CMake build

-D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes

-D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom
,→location)

If DOWNLOAD_EIGEN3 is set, the Eigen3 library will be downloaded and inside the CMake build directory. If
the Eigen3 library is already on your system (in a location CMake cannot find it), EIGEN3_INCLUDE_DIR is the
directory the Eigen3++ include file is in.

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LAMMPS Documentation

Traditional make

You can download the Eigen3 library manually if you prefer; follow the instructions in lib/smd/README. You can
also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/smd/
Install.py script with the specified args:

$ make lib-smd # print help message

$ make lib-smd args="-b" # download to lib/smd/eigen3
$ make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /
,→usr/include/eigen3

Note that a symbolic (soft) link named includelink is created in lib/smd to point to the Eigen dir. When
LAMMPS builds it will use this link. You should not need to edit the lib/smd/Makefile.lammps file.

3.7.27 USER-VTK package

To build with this package you must have the VTK library installed on your system.

CMake build

No additional settings are needed besides -D PKG_USER-VTK=yes.

This should auto-detect the VTK library if it is installed on your system at standard locations. Several advanced VTK
options exist if you need to specify where it was installed. Use the ccmake (terminal window) or cmake-gui
(graphical) tools to see these options and set them interactively from their user interfaces.

Traditional make

The lib/vtk/Makefile.lammps file has settings for accessing VTK files and its library, which LAMMPS needs
to build with this package. If the settings are not valid for your system, check if one of the other lib/vtk/
Makefile.lammps.* files is compatible and copy it to Makefile.lammps. If none of the provided files work,
you will need to edit the Makefile.lammps file. See lib/vtk/README for details.

3.8 Notes for building LAMMPS on Windows

• General remarks
• Running Linux on Windows
• Using GNU GCC ported to Windows
• Using a cross-compiler

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3.8.1 General remarks

LAMMPS is developed and tested primarily on Linux machines. The vast majority of HPC clusters and supercom-
puters today runs on Linux as well. While portability to other platforms is desired, it is not always achieved. The
LAMMPS developers strongly rely on LAMMPS users giving feedback and providing assistance in resolving portabil-
ity issues. This is particularly true for compiling LAMMPS on Windows, since this platform has significant differences
with some low-level functionality.

3.8.2 Running Linux on Windows

So before trying to build LAMMPS on Windows, please consider if using the pre-compiled Windows binary packages
are sufficient for your needs (as an aside, those packages themselves are build on a Linux machine using cross-
compilers). If it is necessary for you to compile LAMMPS on a Windows machine (e.g. because it is your main
desktop), please also consider using a virtual machine software and compile and run LAMMPS in a Linux virtual
machine, or - if you have a recently updated Windows 10 installation - consider using the Windows subsystem for
Linux. This optional Windows feature allows you to run the bash shell from Ubuntu from within Windows and from
there on, you can pretty much use that shell like you are running on an Ubuntu Linux machine (e.g. installing software
via apt-get and more). For more details on that, please see this tutorial

3.8.3 Using a GNU GCC ported to Windows

One option for compiling LAMMPS on Windows natively, that has been known to work in the past is to install a bash
shell, unix shell utilities, perl, GNU make, and a GNU compiler ported to Windows. The Cygwin package provides
a unix/linux interface to low-level Windows functions, so LAMMPS can be compiled on Windows. The necessary
(minor) modifications to LAMMPS are included, but may not always up-to-date for recently added functionality and
the corresponding new code. A machine makefile for using cygwin for the old build system is provided. Using CMake
for this mode of compilation is untested and not likely to work.
When compiling for Windows do not set the -DLAMMPS_MEMALIGN define in the LMP_INC makefile variable
and add -lwsock32 -lpsapi to the linker flags in LIB makefile variable. Try adding -static-libgcc or -static or both to
the linker flags when your resulting LAMMPS Windows executable complains about missing .dll files. The CMake
configuration should set this up automatically, but is untested.
In case of problems, you are recommended to contact somebody with experience in using cygwin. If you do come
across portability problems requiring changes to the LAMMPS source code, or figure out corrections yourself, please
report them on the lammps-users mailing list, or file them as an issue or pull request on the LAMMPS GitHub project.

3.8.4 Using a cross-compiler

If you need to provide custom LAMMPS binaries for Windows, but do not need to do the compilation on Windows,
please consider using a Linux to Windows cross-compiler. This is how currently the Windows binary packages are
created by the LAMMPS developers. Because of that, this is probably the currently best tested and supported way to
build LAMMPS executables for Windows. There are makefiles provided for the traditional build system, but CMake
has also been successfully tested using the mingw32-cmake and mingw64-cmake wrappers that are bundled with
the cross-compiler environment on Fedora machines. A CMake preset selecting all packages compatible with this
cross-compilation build is provided. The GPU package can only be compiled with OpenCL support and you need
to download and install the pre-compiled OpenCL ICD loader library into your MinGW64 cross-compiler environ-
ment. With CMake this will be done transparently. To compile with MPI support, a pre-compiled library and the
corresponding header files are required. There is one package for 32-bit Windows and a second package for 64-bit
Windows. When building with CMake, the matching package will be downloaded automatically, but MPI support has
to be explicitly enabled with -DBUILD_MPI=on.

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LAMMPS Documentation

Please keep in mind, though, that this only applies to compiling LAMMPS. Whether the resulting binaries do work
correctly is not tested by the LAMMPS developers. We instead rely on the feedback of the users of these pre-compiled
LAMMPS packages for Windows. We will try to resolve issues to the best of our abilities if we become aware of
them. However this is subject to time constraints and focus on HPC platforms.

3.8.5 Native Visual C++ support

Support for the Visual C++ compilers is currently not available. The CMake build system is capable of creating
suitable a Visual Studio style build environment, but the LAMMPS code itself is not fully ported to support Visual
C++. Volunteers to take on this task are welcome.

3.9 Development build options (CMake only)

The CMake build procedure of LAMMPS offers a few extra options which are useful during development, testing or
debugging.

3.9.1 Monitor compilation flags

Sometimes it is necessary to verify the complete sequence of compilation flags generated by the CMake build. To
enable a more verbose output during compilation you can use the following option.
-D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes

Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1:
make VERBOSE=1

3.9.2 Address, Undefined Behavior, and Thread Sanitizer Support

Compilers such as GCC and Clang support generating instrumented binaries which use different sanitizer libraries to
detect problems in the code during run-time. They can detect issues like:
• memory leaks
• undefined behavior
• data races
Please note that this kind of instrumentation usually comes with a performance hit (but much less than using tools
like Valgrind with a more low level approach). The to enable these features additional compiler flags need to be
added to the compilation and linking stages. This is done through setting the ENABLE_SANITIZER variable during
configuration. Examples:
-D ENABLE_SANITIZER=none # no sanitizer active (default)
-D ENABLE_SANITIZER=address # enable address sanitizer / memory leak checker
-D ENABLE_SANITIZER=leak # enable memory leak checker (only)
-D ENABLE_SANITIZER=undefined # enable undefined behavior sanitizer
-D ENABLE_SANITIZER=thread # enable thread sanitizer

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3.9.3 Code Coverage and Unit Testing

The LAMMPS code is subject to multiple levels of automated testing during development: integration testing (i.e.
whether the code compiles on various platforms and with a variety of settings), unit testing (i.e. whether certain
individual parts of the code produce the expected results for given inputs), run testing (whether selected complete
input decks run without crashing for multiple configurations), and regression testing (i.e. whether selected input
examples reproduce the same results over a given number of steps and operations within a given error margin). The
status of this automated testing can be viewed on https://ci.lammps.org.
The unit testing facility is integrated into the CMake build process of the LAMMPS source code distribution itself. It
can be enabled by setting -D ENABLE_TESTING=on during the CMake configuration step. It requires the YAML
library and development headers to compile and will download and compile a recent version of the Googletest C++
test framework for implementing the tests.
After compilation is complete, the unit testing is started in the build folder using the ctest command, which is part
of the CMake software. The output of this command will be looking something like this:

[...]$ ctest
Test project /home/akohlmey/compile/lammps/build-testing
Start 1: MolPairStyle:hybrid-overlay
1/109 Test #1: MolPairStyle:hybrid-overlay ......... Passed 0.02 sec
Start 2: MolPairStyle:hybrid
2/109 Test #2: MolPairStyle:hybrid ................. Passed 0.01 sec
Start 3: MolPairStyle:lj_class2
[...]
Start 107: PotentialFileReader
107/109 Test #107: PotentialFileReader ................ Passed 0.04 sec
Start 108: EIMPotentialFileReader
108/109 Test #108: EIMPotentialFileReader ............. Passed 0.03 sec
Start 109: TestSimpleCommands
109/109 Test #109: TestSimpleCommands ................. Passed 0.02 sec

100% tests passed, 0 tests failed out of 26

Total Test time (real) = 25.57 sec

The ctest command has many options, the most important ones are:

Option Function
-V verbose output: display output of individual test runs
-j <num> parallel run: run <num> tests in parallel
-R <regex> run subset of tests matching the regular expression <regex>
-E <regex> exclude subset of tests matching the regular expression <regex>
-N dry-run: display list of tests without running them
-T memcheck run tests with valgrind memory checker (if available)

In its full implementation, the unit test framework will consist of multiple kinds of tests implemented in different
programming languages (C++, C, Python, Fortran) and testing different aspects of the LAMMPS software and its
features. At the moment only tests for “force styles” are implemented. More on those in the next section.

Note: The unit test framework is new and still under development. The coverage is only minimal and will be
expanded over time. Tests styles of the same kind of style (e.g. pair styles or bond styles) are performed with the same
executable using different input files in YAML format. So to add a test for another pair style can be done by copying
the YAML file and editing the style settings and then running the individual test program with a flag to update the
computed reference data. Detailed documentation about how to add new test program and the contents of the YAML

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files for existing test programs will be provided in time as well.

Unit tests for force styles

A large part of LAMMPS are different “styles” for computing non-bonded and bonded interactions selected through
the pair_style command, bond_style command, angle_style command, dihedral_style command, improper_style com-
mand, and kspace_style command. Since these all share common interfaces, it is possible to write generic test pro-
grams that will call those common interfaces for small test systems with less than 100 atoms and compare the results
with pre-recorded reference results. A test run is then a a collection multiple individual test runs each with many
comparisons to reference results based on template input files, individual command settings, relative error margins,
and reference data stored in a YAML format file with .yaml suffix. Currently the programs test_pair_style,
test_bond_style, and test_angle_style are implemented. They will compare forces, energies and (global)
stress for all atoms after a run 0 calculation and after a few steps of MD with fix nve, each in multiple variants
with different settings and also for multiple accelerated styles. If a prerequisite style or package is missing, the
individual tests are skipped. All tests will be executed on a single MPI process, so using the CMake option -D
BUILD_MPI=off can significantly speed up testing, since this will skip the MPI initialization for each test run.
Below is an example command and output:

[tests]$ test_pair_style mol-pair-lj_cut.yaml

[==========] Running 6 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 6 tests from PairStyle
[ RUN ] PairStyle.plain
[ OK ] PairStyle.plain (24 ms)
[ RUN ] PairStyle.omp
[ OK ] PairStyle.omp (18 ms)
[ RUN ] PairStyle.intel
[ OK ] PairStyle.intel (6 ms)
[ RUN ] PairStyle.opt
[ SKIPPED ] PairStyle.opt (0 ms)
[ RUN ] PairStyle.single
[ OK ] PairStyle.single (7 ms)
[ RUN ] PairStyle.extract
[ OK ] PairStyle.extract (6 ms)
[----------] 6 tests from PairStyle (62 ms total)

[----------] Global test environment tear-down

[==========] 6 tests from 1 test suite ran. (63 ms total)
[ PASSED ] 5 tests.
[ SKIPPED ] 1 test, listed below:
[ SKIPPED ] PairStyle.opt

In this particular case, 5 out of 6 sets of tests were conducted, the tests for the lj/cut/opt pair style was skipped,
since the tests executable did not include it. To learn what individual tests are performed, you (currently) need to read
the source code. You can use code coverage recording (see next section) to confirm how well the tests cover the code
paths in the individual source files.
The force style test programs have a common set of options:

Option Function
-g <newfile> regenerate reference data in new YAML file
-u update reference data in the original YAML file
-s print error statistics for each group of comparisons
-v verbose output: also print the executed LAMMPS commands

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The ctest tool has no mechanism to directly pass flags to the individual test programs, but a workaround has been
implemented where these flags can be set in an environment variable TEST_ARGS. Example:

env TEST_ARGS=-s ctest -V -R BondStyle

To add a test for a style that is not yet covered, it is usually best to copy a YAML file for a similar style to a new file,
edit the details of the style (how to call it, how to set its coefficients) and then run test command with either the -g and
the replace the initial test file with the regenerated one or the -u option. The -u option will destroy the original file, if
the generation run does not complete, so using -g is recommended unless the YAML file is fully tested and working.

Recommendations and notes for YAML files

• The reference results should be recorded without any code optimization or related compiler flags enabled.
• The epsilon parameter defines the relative precision with which the reference results must be met. The
test geometries often have high and low energy parts and thus a significant impact from floating-point math
truncation errors is to be expected. Some functional forms and potentials are more noisy than others, so this
parameter needs to be adjusted. Typically a value around 1.0e-13 can be used, but it may need to be as large as
1.0e-8 in some cases.
• The tests for pair styles from OPT, USER-OMP and USER-INTEL are performed with automatically rescaled
epsilon to account for additional loss of precision from code optimizations and different summation orders.
• When compiling with (aggressive) compiler optimization, some tests are likely to fail. It is recommended to
inspect the individual tests in detail to decide, whether the specific error for a specific property is acceptable
(it often is), or this may be an indication of mis-compiled code (or an undesired large loss of precision due to
significant reordering of operations and thus less error cancellation).

Unit tests for timestepping related fixes

A substantial subset of fix styles are invoked regularly during MD timestepping and manipulate per-atom properties
like positions, velocities, and forces. For those fix styles, testing can be done in a very similar fashion as for force
fields and thus there is a test program test_fix_timestep that shares a lot of code, properties, and command line flags
with the force field style testers described in the previous section.
This tester will set up a small molecular system run with verlet run style for 4 MD steps, then write a binary restart and
continue for another 4 MD steps. At this point coordinates and velocities are recorded and compared to reference data.
Then the system is cleared, restarted and running the second 4 MD steps again and the data is compared to the same
reference. That is followed by another restart after which per atom type masses are replaced with per-atom masses and
the second 4 MD steps are repeated again and compared to the same reference. Also global scalar and vector data of
the fix is recorded and compared. If the fix is a thermostat and thus the internal property t_target can be extracted,
then this is compared to the reference data. The tests are repeated with the respa run style.
If the fix has a multi-threaded version in the USER-OMP package, then the entire set of tests is repeated for that
version as well.
For this to work, some additional conditions have to be met by the YAML format test inputs.
• The fix to be tested (and only this fix), should be listed in the prerequisites: section
• The fix to be tested must be specified in the post_commands: section with the fix-ID test. This section may
contain other commands and other fixes (e.g. an instance of fix nve for testing a thermostat or force manipulation
fix)
• For fixes that can tally contributions to the global virial, the line fix_modify test virial yes should
be included in the post_commands: section of the test input.

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• For thermostat fixes the target temperature should be ramped from an arbitrary value (e.g. 50K) to a pre-defined
target temperature entered as ${t_target}.
• For fixes that have thermostatting support included, but do not have it enabled in the input (e.g. fix rigid with
default settings), the post_commands: section should contain the line variable t_target delete
to disable the target temperature ramp check to avoid false positives.

Use custom linker for faster link times when ENABLE_TESTING is active

When compiling LAMMPS with enabled tests, most test executables will need to be linked against the LAMMPS
library. Since this can be a very large library with many C++ objects when many packages are enabled, link times can
become very long on machines that use the GNU BFD linker (e.g. Linux systems). Alternatives like the lld linker
of the LLVM project or the gold linker available with GNU binutils can speed up this step substantially. CMake
will by default test if any of the two can be enabled and use it when ENABLE_TESTING is active. It can also be
selected manually through the CMAKE_CUSTOM_LINKER CMake variable. Allowed values are lld, gold, bfd, or
default. The default option will use the system default linker otherwise, the linker is chosen explicitly. This
option is only available for the GNU or Clang C++ compiler.

Tests for other components and utility functions

Additional tests that validate utility functions or specific components of LAMMPS are implemented as standalone
executable which may, or may not require creating a suitable LAMMPS instance. These tests are more specific and
do not require YAML format input files. To add a test, either an existing source file needs to be extended or a new file
added, which in turn requires additions to the CMakeLists.txt file in the source folder.

Collect and visualize code coverage metrics

You can also collect code coverage metrics while running LAMMPS or the tests by enabling code coverage support
during the CMake configuration:

-D ENABLE_COVERAGE=on # enable coverage measurements (off by default)

This will instrument all object files to write information about which lines of code were accessed during execution
in files next to the corresponding object files. These can be post-processed to visually show the degree of coverage
and which code paths are accessed and which are not taken. When working on unit tests (see above), this can be
extremely helpful to determine which parts of the code are not executed and thus what kind of tests are still missing.
The coverage data is cumulative, i.e. new data is added with each new run.
Enabling code coverage will also add the following build targets to generate coverage reports after running the
LAMMPS executable or the unit tests:

make gen_coverage_html # generate coverage report in HTML format

make gen_coverage_xml # generate coverage report in XML format
make clean_coverage_html # delete folder with HTML format coverage report
make reset_coverage # delete all collected coverage data and HTML output

These reports require GCOVR to be installed. The easiest way to do this to install it via pip:

pip install git+https://github.com/gcovr/gcovr.git

After post-processing with gen_coverage_html the results are in a folder coverage_html and can be viewed
with a web browser. The images below illustrate how the data is presented.

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Top of the overview page Styles with good coverage Top of individual source Source page with
page branches

3.9.4 Coding style utilities

To aid with enforcing some of the coding style conventions in LAMMPS some additional build targets have been
added. These require Python 3.5 or later and will only work on Unix-like operating and file systems. The following
options are available.

make check-whitespace # generate coverage report in HTML format

make fix-whitespace # generate coverage report in XML format
make check-permissions # delete folder with HTML format coverage report
make fix-permissions # delete all collected coverage data and HTML output

For the code in the unittest tree we are using the clang-format tool (Clang version 8.0 or later is required). If
available, the source code files in the unittest tree can be updated to conform to the formatting settings using
make format-tests.

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82 Chapter 3. Build LAMMPS

 CHAPTER

FOUR

RUN LAMMPS

These pages explain how to run LAMMPS once you have installed an executable or downloaded the source code and
built an executable. The Commands doc page describes how input scripts are structured and the commands they can
contain.

4.1 Basics of running LAMMPS

LAMMPS is run from the command line, reading commands from a file via the -in command line flag, or from standard
input. Using the “-in in.file” variant is recommended:

$ lmp_serial -in in.file

$ lmp_serial < in.file
$ /path/to/lammps/src/lmp_serial -i in.file
$ mpirun -np 4 lmp_mpi -in in.file
$ mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file
$ mpirun -np 6 /usr/local/bin/lmp -in in.file

You normally run the LAMMPS command in the directory where your input script is located. That is also where
output files are produced by default, unless you provide specific other paths in your input script or on the command
line. As in some of the examples above, the LAMMPS executable itself can be placed elsewhere.

Note: The redirection operator “<” will not always work when running in parallel with mpirun; for those systems the
-in form is required.

As LAMMPS runs it prints info to the screen and a logfile named log.lammps. More info about output is given on the
Run output doc page.
If LAMMPS encounters errors in the input script or while running a simulation it will print an ERROR message and
stop or a WARNING message and continue. See the Errors doc page for a discussion of the various kinds of errors
LAMMPS can or can’t detect, a list of all ERROR and WARNING messages, and what to do about them.

LAMMPS can run the same problem on any number of processors, including a single processor. In theory you should
get identical answers on any number of processors and on any machine. In practice, numerical round-off due to using
floating-point math can cause slight differences and an eventual divergence of molecular dynamics trajectories. See
the Errors common doc page for discussion of this.
LAMMPS can run as large a problem as will fit in the physical memory of one or more processors. If you run out of
memory, you must run on more processors or define a smaller problem. The amount of memory needed and how well
it can be distributed across processors may vary based on the models and settings and commands used.

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If you run LAMMPS in parallel via mpirun, you should be aware of the processors command, which controls how
MPI tasks are mapped to the simulation box, as well as mpirun options that control how MPI tasks are assigned to
physical cores of the node(s) of the machine you are running on. These settings can improve performance, though the
defaults are often adequate.
For example, it is often important to bind MPI tasks (processes) to physical cores (processor affinity), so that the
operating system does not migrate them during a simulation. If this is not the default behavior on your machine, the
mpirun option “–bind-to core” (OpenMPI) or “-bind-to core” (MPICH) can be used.
If the LAMMPS command(s) you are using support multi-threading, you can set the number of threads per MPI task
via the environment variable OMP_NUM_THREADS, before you launch LAMMPS:
$ export OMP_NUM_THREADS=2 # bash
$ setenv OMP_NUM_THREADS 2 # csh or tcsh

This can also be done via the package command or via the -pk command-line switch which invokes the package
command. See the package command or Speed doc pages for more details about which accelerator packages and
which commands support multi-threading.

You can experiment with running LAMMPS using any of the input scripts provided in the examples or bench directory.
Input scripts are named in.* and sample outputs are named log.*.P where P is the number of processors it was run on.
Some of the examples or benchmarks require LAMMPS to be built with optional packages.

4.2 Command-line options

At run time, LAMMPS recognizes several optional command-line switches which may be used in any order. Either
the full word or a one-or-two letter abbreviation can be used:
• -e or -echo
• -h or -help
• -i or -in
• -k or -kokkos
• -l or -log
• -m or -mpicolor
• -nc or -nocite
• -pk or -package
• -p or -partition
• -pl or -plog
• -ps or -pscreen
• -ro or -reorder
• -r2data or -restart2data
• -r2dump or -restart2dump
• -sc or -screen
• -sf or -suffix
• -v or -var

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For example, the lmp_mpi executable might be launched as follows:

$ mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy

$ mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy

-echo style
Set the style of command echoing. The style can be none or screen or log or both. Depending on the style, each
command read from the input script will be echoed to the screen and/or logfile. This can be useful to figure out which
line of your script is causing an input error. The default value is log. The echo style can also be set by using the echo
command in the input script itself.

-help
Print a brief help summary and a list of options compiled into this executable for each LAMMPS style (atom_style,
fix, compute, pair_style, bond_style, etc). This can tell you if the command you want to use was included via the
appropriate package at compile time. LAMMPS will print the info and immediately exit if this switch is used.

-in file
Specify a file to use as an input script. This is an optional switch when running LAMMPS in one-partition mode.
If it is not specified, LAMMPS reads its script from standard input, typically from a script via I/O redirection; e.g.
lmp_linux < in.run. I/O redirection should also work in parallel, but if it does not (in the unlikely case that an MPI
implementation does not support it), then use the -in flag. Note that this is a required switch when running LAMMPS
in multi-partition mode, since multiple processors cannot all read from stdin.

-kokkos on/off keyword/value . . .

Explicitly enable or disable KOKKOS support, as provided by the KOKKOS package. Even if LAMMPS is built with
this package, as described in Speed kokkos, this switch must be set to enable running with KOKKOS-enabled styles the
package provides. If the switch is not set (the default), LAMMPS will operate as if the KOKKOS package were not
installed; i.e. you can run standard LAMMPS or with the GPU or USER-OMP packages, for testing or benchmarking
purposes.
Additional optional keyword/value pairs can be specified which determine how Kokkos will use the underlying hard-
ware on your platform. These settings apply to each MPI task you launch via the “mpirun” or “mpiexec” command.
You may choose to run one or more MPI tasks per physical node. Note that if you are running on a desktop machine,
you typically have one physical node. On a cluster or supercomputer there may be dozens or 1000s of physical nodes.
Either the full word or an abbreviation can be used for the keywords. Note that the keywords do not use a leading
minus sign. I.e. the keyword is “t”, not “-t”. Also note that each of the keywords has a default setting. Examples of
when to use these options and what settings to use on different platforms is given on the Speed kokkos doc page.
• d or device
• g or gpus
• t or threads
• n or numa

device Nd

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This option is only relevant if you built LAMMPS with CUDA=yes, you have more than one GPU per node, and if
you are running with only one MPI task per node. The Nd setting is the ID of the GPU on the node to run on. By
default Nd = 0. If you have multiple GPUs per node, they have consecutive IDs numbered as 0,1,2,etc. This setting
allows you to launch multiple independent jobs on the node, each with a single MPI task per node, and assign each
job to run on a different GPU.
gpus Ng Ns

This option is only relevant if you built LAMMPS with CUDA=yes, you have more than one GPU per node, and you
are running with multiple MPI tasks per node (up to one per GPU). The Ng setting is how many GPUs you will use.
The Ns setting is optional. If set, it is the ID of a GPU to skip when assigning MPI tasks to GPUs. This may be useful
if your desktop system reserves one GPU to drive the screen and the rest are intended for computational work like
running LAMMPS. By default Ng = 1 and Ns is not set.
Depending on which flavor of MPI you are running, LAMMPS will look for one of these 4 environment variables
SLURM_LOCALID (various MPI variants compiled with SLURM support)
MPT_LRANK (HPE MPI)
MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI)

which are initialized by the “srun”, “mpirun” or “mpiexec” commands. The environment variable setting for each MPI
rank is used to assign a unique GPU ID to the MPI task.
threads Nt

This option assigns Nt number of threads to each MPI task for performing work when Kokkos is executing in OpenMP
or pthreads mode. The default is Nt = 1, which essentially runs in MPI-only mode. If there are Np MPI tasks per
physical node, you generally want Np*Nt = the number of physical cores per node, to use your available hardware
optimally. This also sets the number of threads used by the host when LAMMPS is compiled with CUDA=yes.
numa Nm

This option is only relevant when using pthreads with hwloc support. In this case Nm defines the number of NUMA
regions (typically sockets) on a node which will be utilized by a single MPI rank. By default Nm = 1. If this option is
used the total number of worker-threads per MPI rank is threads*numa. Currently it is always almost better to assign
at least one MPI rank per NUMA region, and leave numa set to its default value of 1. This is because letting a single
process span multiple NUMA regions induces a significant amount of cross NUMA data traffic which is slow.

-log file
Specify a log file for LAMMPS to write status information to. In one-partition mode, if the switch is not used,
LAMMPS writes to the file log.lammps. If this switch is used, LAMMPS writes to the specified file. In multi-
partition mode, if the switch is not used, a log.lammps file is created with high-level status information. Each partition
also writes to a log.lammps.N file where N is the partition ID. If the switch is specified in multi-partition mode, the
high-level logfile is named “file” and each partition also logs information to a file.N. For both one-partition and multi-
partition mode, if the specified file is “none”, then no log files are created. Using a log command in the input script
will override this setting. Option -plog will override the name of the partition log files file.N.

-mpicolor color
If used, this must be the first command-line argument after the LAMMPS executable name. It is only used when
LAMMPS is launched by an mpirun command which also launches another executable(s) at the same time. (The
other executable could be LAMMPS as well.) The color is an integer value which should be different for each
executable (another application may set this value in a different way). LAMMPS and the other executable(s) perform

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an MPI_Comm_split() with their own colors to shrink the MPI_COMM_WORLD communication to be the subset of
processors they are actually running on.
Currently, this is only used in LAMMPS to perform client/server messaging with another application. LAMMPS can
act as either a client or server (or both). More details are given on the Howto client/server doc page.
Specifically, this refers to the “mpi/one” mode of messaging provided by the message command and the CSlib library
LAMMPS links with from the lib/message directory. See the message command for more details.

-nocite
Disable writing the log.cite file which is normally written to list references for specific cite-able features used during
a LAMMPS run. See the citation page for more details.

-package style args . . . .

Invoke the package command with style and args. The syntax is the same as if the command appeared at the top of
the input script. For example “-package gpu 2” or “-pk gpu 2” is the same as package gpu 2 in the input script. The
possible styles and args are documented on the package doc page. This switch can be used multiple times, e.g. to set
options for the USER-INTEL and USER-OMP packages which can be used together.
Along with the “-suffix” command-line switch, this is a convenient mechanism for invoking accelerator packages and
their options without having to edit an input script.

-partition 8x2 4 5 . . .
Invoke LAMMPS in multi-partition mode. When LAMMPS is run on P processors and this switch is not used,
LAMMPS runs in one partition, i.e. all P processors run a single simulation. If this switch is used, the P processors
are split into separate partitions and each partition runs its own simulation. The arguments to the switch specify the
number of processors in each partition. Arguments of the form MxN mean M partitions, each with N processors.
Arguments of the form N mean a single partition with N processors. The sum of processors in all partitions must equal
P. Thus the command “-partition 8x2 4 5” has 10 partitions and runs on a total of 25 processors.
Running with multiple partitions can be useful for running multi-replica simulations, where each replica runs on one
or a few processors. Note that with MPI installed on a machine (e.g. your desktop), you can run on more (virtual)
processors than you have physical processors.
To run multiple independent simulations from one input script, using multiple partitions, see the Howto multiple doc
page. World- and universe-style variables are useful in this context.

-plog file
Specify the base name for the partition log files, so partition N writes log information to file.N. If file is none, then no
partition log files are created. This overrides the filename specified in the -log command-line option. This option is
useful when working with large numbers of partitions, allowing the partition log files to be suppressed (-plog none)
or placed in a sub-directory (-plog replica_files/log.lammps) If this option is not used the log file for partition N is
log.lammps.N or whatever is specified by the -log command-line option.

-pscreen file
Specify the base name for the partition screen file, so partition N writes screen information to file.N. If file is none, then
no partition screen files are created. This overrides the filename specified in the -screen command-line option. This
option is useful when working with large numbers of partitions, allowing the partition screen files to be suppressed

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(-pscreen none) or placed in a sub-directory (-pscreen replica_files/screen). If this option is not used the screen file for
partition N is screen.N or whatever is specified by the -screen command-line option.

-reorder
This option has 2 forms:

-reorder nth N
-reorder custom filename

Reorder the processors in the MPI communicator used to instantiate LAMMPS, in one of several ways. The original
MPI communicator ranks all P processors from 0 to P-1. The mapping of these ranks to physical processors is done by
MPI before LAMMPS begins. It may be useful in some cases to alter the rank order. E.g. to insure that cores within
each node are ranked in a desired order. Or when using the run_style verlet/split command with 2 partitions to insure
that a specific Kspace processor (in the second partition) is matched up with a specific set of processors in the first
partition. See the Speed tips doc page for more details.
If the keyword nth is used with a setting N, then it means every Nth processor will be moved to the end of the ranking.
This is useful when using the run_style verlet/split command with 2 partitions via the -partition command-line switch.
The first set of processors will be in the first partition, the second set in the second partition. The -reorder command-
line switch can alter this so that the first N procs in the first partition and one proc in the second partition will be
ordered consecutively, e.g. as the cores on one physical node. This can boost performance. For example, if you use
“-reorder nth 4” and “-partition 9 3” and you are running on 12 processors, the processors will be reordered from

0 1 2 3 4 5 6 7 8 9 10 11

to

0 1 2 4 5 6 8 9 10 3 7 11

so that the processors in each partition will be

0 1 2 4 5 6 8 9 10
3 7 11

See the “processors” command for how to insure processors from each partition could then be grouped optimally for
quad-core nodes.
If the keyword is custom, then a file that specifies a permutation of the processor ranks is also specified. The format
of the reorder file is as follows. Any number of initial blank or comment lines (starting with a “#” character) can be
present. These should be followed by P lines of the form:

I J

where P is the number of processors LAMMPS was launched with. Note that if running in multi-partition mode
(see the -partition switch above) P is the total number of processors in all partitions. The I and J values describe a
permutation of the P processors. Every I and J should be values from 0 to P-1 inclusive. In the set of P I values,
every proc ID should appear exactly once. Ditto for the set of P J values. A single I,J pairing means that the physical
processor with rank I in the original MPI communicator will have rank J in the reordered communicator.
Note that rank ordering can also be specified by many MPI implementations, either by environment variables that
specify how to order physical processors, or by config files that specify what physical processors to assign to each
MPI rank. The -reorder switch simply gives you a portable way to do this without relying on MPI itself. See the
processors out command for how to output info on the final assignment of physical processors to the LAMMPS
simulation domain.

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-restart2data restartfile [remap] datafile keyword value . . .

Convert the restart file into a data file and immediately exit. This is the same operation as if the following 2-line input
script were run:

read_restart restartfile [remap]

write_data datafile keyword value ...

The specified restartfile and/or datafile name may contain the wild-card character “*”. The restartfile name may also
contain the wild-card character “%”. The meaning of these characters is explained on the read_restart and write_data
doc pages. The use of “%” means that a parallel restart file can be read. Note that a filename such as file.* may need to
be enclosed in quotes or the “*” character prefixed with a backslash (“") to avoid shell expansion of the “*” character.
Following restartfile argument, the optional word “remap” may be used. This has the same effect like adding it to a
read_restart command, and operates as explained on its doc page. This is useful if reading the restart file triggers an
error that atoms have been lost. In that case, use of the remap flag should allow the data file to still be produced.
The syntax following restartfile (or remap), namely

datafile keyword value ...

is identical to the arguments of the write_data command. See its doc page for details. This includes its optional
keyword/value settings.

-restart2dump restartfile [remap] group-ID dumpstyle dumpfile arg1 arg2 . . .

Convert the restart file into a dump file and immediately exit. This is the same operation as if the following 2-line
input script were run:

read_restart restartfile [remap]

write_dump group-ID dumpstyle dumpfile arg1 arg2 ...

Note that the specified restartfile and dumpfile names may contain wild-card characters (“*”,”%”) as explained on the
read_restart and write_dump doc pages. The use of “%” means that a parallel restart file and/or parallel dump file
can be read and/or written. Note that a filename such as file.* may need to be enclosed in quotes or the “*” character
prefixed with a backslash (“") to avoid shell expansion of the “*” character.
Note that following the restartfile argument, the optional word “remap” can be used. This has the effect as adding it to
the read_restart command, as explained on its doc page. This is useful if reading the restart file triggers an error that
atoms have been lost. In that case, use of the remap flag should allow the dump file to still be produced.
The syntax following restartfile (or remap), namely

group-ID dumpstyle dumpfile arg1 arg2 ...

is identical to the arguments of the write_dump command. See its doc page for details. This includes what per-atom
fields are written to the dump file and optional dump_modify settings, including ones that affect how parallel dump
files are written, e.g. the nfile and fileper keywords. See the dump_modify doc page for details.

-screen file
Specify a file for LAMMPS to write its screen information to. In one-partition mode, if the switch is not used,
LAMMPS writes to the screen. If this switch is used, LAMMPS writes to the specified file instead and you will see no
screen output. In multi-partition mode, if the switch is not used, high-level status information is written to the screen.
Each partition also writes to a screen.N file where N is the partition ID. If the switch is specified in multi-partition
mode, the high-level screen dump is named “file” and each partition also writes screen information to a file.N. For

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both one-partition and multi-partition mode, if the specified file is “none”, then no screen output is performed. Option
-pscreen will override the name of the partition screen files file.N.

-suffix style args

Use variants of various styles if they exist. The specified style can be gpu, intel, kk, omp, opt, or hybrid. These
refer to optional packages that LAMMPS can be built with, as described in Accelerate performance. The “gpu” style
corresponds to the GPU package, the “intel” style to the USER-INTEL package, the “kk” style to the KOKKOS
package, the “opt” style to the OPT package, and the “omp” style to the USER-OMP package. The hybrid style is the
only style that accepts arguments. It allows for two packages to be specified. The first package specified is the default
and will be used if it is available. If no style is available for the first package, the style for the second package will be
used if available. For example, “-suffix hybrid intel omp” will use styles from the USER-INTEL package if they are
installed and available, but styles for the USER-OMP package otherwise.
Along with the “-package” command-line switch, this is a convenient mechanism for invoking accelerator packages
and their options without having to edit an input script.
As an example, all of the packages provide a pair_style lj/cut variant, with style names lj/cut/gpu, lj/cut/intel, lj/cut/kk,
lj/cut/omp, and lj/cut/opt. A variant style can be specified explicitly in your input script, e.g. pair_style lj/cut/gpu. If
the -suffix switch is used the specified suffix (gpu,intel,kk,omp,opt) is automatically appended whenever your input
script command creates a new atom, pair, fix, compute, or run style. If the variant version does not exist, the standard
version is created.
For the GPU package, using this command-line switch also invokes the default GPU settings, as if the command
“package gpu 1” were used at the top of your input script. These settings can be changed by using the “-package gpu”
command-line switch or the package gpu command in your script.
For the USER-INTEL package, using this command-line switch also invokes the default USER-INTEL settings, as if
the command “package intel 1” were used at the top of your input script. These settings can be changed by using the
“-package intel” command-line switch or the package intel command in your script. If the USER-OMP package is
also installed, the hybrid style with “intel omp” arguments can be used to make the omp suffix a second choice, if a
requested style is not available in the USER-INTEL package. It will also invoke the default USER-OMP settings, as
if the command “package omp 0” were used at the top of your input script. These settings can be changed by using
the “-package omp” command-line switch or the package omp command in your script.
For the KOKKOS package, using this command-line switch also invokes the default KOKKOS settings, as if the
command “package kokkos” were used at the top of your input script. These settings can be changed by using the
“-package kokkos” command-line switch or the package kokkos command in your script.
For the OMP package, using this command-line switch also invokes the default OMP settings, as if the command
“package omp 0” were used at the top of your input script. These settings can be changed by using the “-package
omp” command-line switch or the package omp command in your script.
The suffix command can also be used within an input script to set a suffix, or to turn off or back on any suffix setting
made via the command line.

-var name value1 value2 . . .

Specify a variable that will be defined for substitution purposes when the input script is read. This switch can be used
multiple times to define multiple variables. “Name” is the variable name which can be a single character (referenced
as $x in the input script) or a full string (referenced as ${abc}). An index-style variable will be created and populated
with the subsequent values, e.g. a set of filenames. Using this command-line option is equivalent to putting the
line “variable name index value1 value2 . . . ” at the beginning of the input script. Defining an index variable as a
command-line argument overrides any setting for the same index variable in the input script, since index variables
cannot be re-defined.

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See the variable command for more info on defining index and other kinds of variables and the Commands parse page
for more info on using variables in input scripts.

Note: Currently, the command-line parser looks for arguments that start with “-” to indicate new switches. Thus you
cannot specify multiple variable values if any of them start with a “-“, e.g. a negative numeric value. It is OK if the
first value1 starts with a “-“, since it is automatically skipped.

4.3 Screen and logfile output

As LAMMPS reads an input script, it prints information to both the screen and a log file about significant actions
it takes to setup a simulation. When the simulation is ready to begin, LAMMPS performs various initializations,
and prints info about the run it is about to perform, including the amount of memory (in MBytes per processor) that
the simulation requires. It also prints details of the initial thermodynamic state of the system. During the run itself,
thermodynamic information is printed periodically, every few timesteps. When the run concludes, LAMMPS prints
the final thermodynamic state and a total run time for the simulation. It also appends statistics about the CPU time and
storage requirements for the simulation. An example set of statistics is shown here:
Loop time of 2.81192 on 4 procs for 300 steps with 2004 atoms

Performance: 18.436 ns/day 1.302 hours/ns 106.689 timesteps/s

97.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timings breakdown:

Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9808 | 2.0134 | 2.0318 | 1.4 | 71.60
Bond | 0.0021894 | 0.0060319 | 0.010058 | 4.7 | 0.21
Kspace | 0.3207 | 0.3366 | 0.36616 | 3.1 | 11.97
Neigh | 0.28411 | 0.28464 | 0.28516 | 0.1 | 10.12
Comm | 0.075732 | 0.077018 | 0.07883 | 0.4 | 2.74
Output | 0.00030518 | 0.00042665 | 0.00078821 | 1.0 | 0.02
Modify | 0.086606 | 0.086631 | 0.086668 | 0.0 | 3.08
Other | | 0.007178 | | | 0.26

Nlocal: 501 ave 508 max 490 min

Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 6586.25 ave 6628 max 6548 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 177007 ave 180562 max 170212 min
Histogram: 1 0 0 0 0 0 0 1 1 1

Total # of neighbors = 708028

Ave neighs/atom = 353.307
Ave special neighs/atom = 2.34032
Neighbor list builds = 26
Dangerous builds = 0

The first section provides a global loop timing summary. The loop time is the total wall-clock time for the simulation
to run. The Performance line is provided for convenience to help predict how long it will take to run a desired physical
simulation. The CPU use line provides the CPU utilization per MPI task; it should be close to 100% times the number

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of OpenMP threads (or 1 of not using OpenMP). Lower numbers correspond to delays due to file I/O or insufficient
thread utilization.

The MPI task section gives the breakdown of the CPU run time (in seconds) into major categories:
• Pair = non-bonded force computations
• Bond = bonded interactions: bonds, angles, dihedrals, impropers
• Kspace = long-range interactions: Ewald, PPPM, MSM
• Neigh = neighbor list construction
• Comm = inter-processor communication of atoms and their properties
• Output = output of thermodynamic info and dump files
• Modify = fixes and computes invoked by fixes
• Other = all the remaining time
For each category, there is a breakdown of the least, average and most amount of wall time any processor spent on this
category of computation. The “%varavg” is the percentage by which the max or min varies from the average. This is
an indication of load imbalance. A percentage close to 0 is perfect load balance. A large percentage is imbalance. The
final “%total” column is the percentage of the total loop time is spent in this category.
When using the timer full setting, an additional column is added that also prints the CPU utilization in percent. In
addition, when using timer full and the package omp command are active, a similar timing summary of time spent
in threaded regions to monitor thread utilization and load balance is provided. A new Thread timings section is also
added, which lists the time spent in reducing the per-thread data elements to the storage for non-threaded computation.
These thread timings are measured for the first MPI rank only and thus, because the breakdown for MPI tasks can
change from MPI rank to MPI rank, this breakdown can be very different for individual ranks. Here is an example
output for this section:
Thread timings breakdown (MPI rank 0):
Total threaded time 0.6846 / 90.6%
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5127 | 0.5147 | 0.5167 | 0.3 | 75.18
Bond | 0.0043139 | 0.0046779 | 0.0050418 | 0.5 | 0.68
Kspace | 0.070572 | 0.074541 | 0.07851 | 1.5 | 10.89
Neigh | 0.084778 | 0.086969 | 0.089161 | 0.7 | 12.70
Reduce | 0.0036485 | 0.003737 | 0.0038254 | 0.1 | 0.55

The third section above lists the number of owned atoms (Nlocal), ghost atoms (Nghost), and pair-wise neighbors
stored per processor. The max and min values give the spread of these values across processors with a 10-bin histogram
showing the distribution. The total number of histogram counts is equal to the number of processors.

The last section gives aggregate statistics (across all processors) for pair-wise neighbors and special neighbors that
LAMMPS keeps track of (see the special_bonds command). The number of times neighbor lists were rebuilt is
tallied, as is the number of potentially dangerous rebuilds. If atom movement triggered neighbor list rebuilding (see
the neigh_modify command), then dangerous reneighborings are those that were triggered on the first timestep atom
movement was checked for. If this count is non-zero you may wish to reduce the delay factor to insure no force
interactions are missed by atoms moving beyond the neighbor skin distance before a rebuild takes place.

If an energy minimization was performed via the minimize command, additional information is printed, e.g.

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Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-6372.3765206 -8328.46998942 -8328.46998942
Force two-norm initial, final = 1059.36 5.36874
Force max component initial, final = 58.6026 1.46872
Final line search alpha, max atom move = 2.7842e-10 4.0892e-10
Iterations, force evaluations = 701 1516

The first line prints the criterion that determined minimization was converged. The next line lists the initial and final
energy, as well as the energy on the next-to-last iteration. The next 2 lines give a measure of the gradient of the energy
(force on all atoms). The 2-norm is the “length” of this 3N-component force vector; the largest component (x, y, or z)
of force (infinity-norm) is also given. Then information is provided about the line search and statistics on how many
iterations and force-evaluations the minimizer required. Multiple force evaluations are typically done at each iteration
to perform a 1d line minimization in the search direction. See the minimize doc page for more details.

If a kspace_style long-range Coulombics solver that performs FFTs was used during the run (PPPM, Ewald), then
additional information is printed, e.g.

FFT time (% of Kspce) = 0.200313 (8.34477)

FFT Gflps 3d 1d-only = 2.31074 9.19989

The first line is the time spent doing 3d FFTs (several per timestep) and the fraction it represents of the total KSpace
time (listed above). Each 3d FFT requires computation (3 sets of 1d FFTs) and communication (transposes). The total
flops performed is 5Nlog_2(N), where N is the number of points in the 3d grid. The FFTs are timed with and without
the communication and a Gflop rate is computed. The 3d rate is with communication; the 1d rate is without (just the
1d FFTs). Thus you can estimate what fraction of your FFT time was spent in communication, roughly 75% in the
example above.

4.4 Running LAMMPS on Windows

To run a serial (non-MPI) executable, follow these steps:

• Get a command prompt by going to Start->Run. . . , then typing “cmd”.
• Move to the directory where you have your input script, (e.g. by typing: cd “Documents”).
• At the command prompt, type “lmp_serial -in in.file”, where in.file is the name of your LAMMPS input script.
Note that the serial executable includes support for multi-threading parallelization from the styles in the USER-OMP
packages. To run with 4 threads, you can type this:

lmp_serial -in in.lj -pk omp 4 -sf omp

For the MPI executable, which allows you to run LAMMPS under Windows in parallel, follow these steps.
Download and install a compatible MPI library binary package:
• for 32-bit Windows: mpich2-1.4.1p1-win-ia32.msi
• for 64-bit Windows: mpich2-1.4.1p1-win-x86-64.msi

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The LAMMPS Windows installer packages will automatically adjust your path for the default location of this MPI
package. After the installation of the MPICH2 software, it needs to be integrated into the system. For this you need
to start a Command Prompt in Administrator Mode (right click on the icon and select it). Change into the MPICH2
installation directory, then into the sub-directory bin and execute smpd.exe -install. Exit the command window.
• Get a new, regular command prompt by going to Start->Run. . . , then typing “cmd”.
• Move to the directory where you have your input file (e.g. by typing: cd “Documents”).
Then type something like this:

mpiexec -localonly 4 lmp_mpi -in in.file

mpiexec -np 4 lmp_mpi -in in.file

where in.file is the name of your LAMMPS input script. For the latter case, you may be prompted to enter your
password.
In this mode, output may not immediately show up on the screen, so if your input script takes a long time to execute,
you may need to be patient before the output shows up.
The parallel executable can also run on a single processor by typing something like this:

lmp_mpi -in in.lj

Note that the parallel executable also includes OpenMP multi-threading, which can be combined with MPI using
something like:

mpiexec -localonly 2 lmp_mpi -in in.lj -pk omp 2 -sf omp

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FIVE

COMMANDS

These pages describe how a LAMMPS input script is formatted and the commands in it are used to define a LAMMPS
simulation.

5.1 LAMMPS input scripts

LAMMPS executes by reading commands from a input script (text file), one line at a time. When the input script ends,
LAMMPS exits. Each command causes LAMMPS to take some action. It may set an internal variable, read in a file,
or run a simulation. Most commands have default settings, which means you only need to use the command if you
wish to change the default.
In many cases, the ordering of commands in an input script is not important. However the following rules apply:
(1) LAMMPS does not read your entire input script and then perform a simulation with all the settings. Rather, the
input script is read one line at a time and each command takes effect when it is read. Thus this sequence of commands:

timestep 0.5
run 100
run 100

does something different than this sequence:

run 100
timestep 0.5
run 100

In the first case, the specified timestep (0.5 fs) is used for two simulations of 100 timesteps each. In the second case,
the default timestep (1.0 fs) is used for the first 100 step simulation and a 0.5 fs timestep is used for the second one.
(2) Some commands are only valid when they follow other commands. For example you cannot set the temperature
of a group of atoms until atoms have been defined and a group command is used to define which atoms belong to the
group.
(3) Sometimes command B will use values that can be set by command A. This means command A must precede
command B in the input script if it is to have the desired effect. For example, the read_data command initializes
the system by setting up the simulation box and assigning atoms to processors. If default values are not desired, the
processors and boundary commands need to be used before read_data to tell LAMMPS how to map processors to the
simulation box.
Many input script errors are detected by LAMMPS and an ERROR or WARNING message is printed. The Errors doc
page gives more information on what errors mean. The documentation for each command lists restrictions on how the
command can be used.

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5.2 Parsing rules for input scripts

Each non-blank line in the input script is treated as a command. LAMMPS commands are case sensitive. Command
names are lower-case, as are specified command arguments. Upper case letters may be used in file names or user-
chosen ID strings.
Here are 6 rules for how each line in the input script is parsed by LAMMPS:
1. If the last printable character on the line is a “&” character, the command is assumed to continue on the next
line. The next line is concatenated to the previous line by removing the “&” character and line break. This
allows long commands to be continued across two or more lines. See the discussion of triple quotes in 6 for how
to continue a command across multiple line without using “&” characters.
2. All characters from the first “#” character onward are treated as comment and discarded. The exception to
this rule is described in 6. Note that a comment after a trailing “&” character will prevent the command from
continuing on the next line. Also note that for multi-line commands a single leading “#” will comment out the
entire command.

# this is a comment
timestep 1.0 # this is also a comment

3. The line is searched repeatedly for $ characters, which indicate variables that are replaced with a text string. The
exception to this rule is described in 6.
If the $ is followed by text in curly brackets ‘{}’, then the variable name is the text inside the curly brackets. If
no curly brackets follow the $, then the variable name is the single character immediately following the $. Thus
${myTemp} and $x refer to variables named “myTemp” and “x”, while “$xx” will be interpreted as a variable
named “x” followed by an “x” character.
How the variable is converted to a text string depends on what style of variable it is; see the variable doc page
for details. It can be a variable that stores multiple text strings, and return one of them. The returned text
string can be multiple “words” (space separated) which will then be interpreted as multiple arguments in the
input command. The variable can also store a numeric formula which will be evaluated and its numeric result
returned as a string.
As a special case, if the $ is followed by parenthesis “()”, then the text inside the parenthesis is treated as an
“immediate” variable and evaluated as an equal-style variable. This is a way to use numeric formulas in an
input script without having to assign them to variable names. For example, these 3 input script lines:

variable X equal (xlo+xhi)/2+sqrt(v_area)

region 1 block $X 2 INF INF EDGE EDGE
variable X delete

can be replaced by:

region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE

so that you do not have to define (or discard) a temporary variable, “X” in this case.
Additionally, the “immediate” variable expression may be followed by a colon, followed by a C-style format
string, e.g. “:%f” or “:%.10g”. The format string must be appropriate for a double-precision floating-point
value. The format string is used to output the result of the variable expression evaluation. If a format string is
not specified a high-precision “%.20g” is used as the default.
This can be useful for formatting print output to a desired precision:

print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom"

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Note that neither the curly-bracket or immediate form of variables can contain nested $ characters for other
variables to substitute for. Thus you may NOT do this:

variable a equal 2
variable b2 equal 4
print "B2 = ${b$a}"

Nor can you specify an expression like “$($x-1.0)” for an immediate variable, but you could use $(v_x-1.0),
since the latter is valid syntax for an equal-style variable.
See the variable command for more details of how strings are assigned to variables and evaluated, and how they
can be used in input script commands.
4. The line is broken into “words” separated by white-space (tabs, spaces). Note that words can thus contain letters,
digits, underscores, or punctuation characters.
5. The first word is the command name. All successive words in the line are arguments.
6. If you want text with spaces to be treated as a single argument, it can be enclosed in either single or double or
triple quotes. A long single argument enclosed in single or double quotes can span multiple lines if the “&”
character is used, as described above. When the lines are concatenated together (and the “&” characters and line
breaks removed), the text will become a single line. If you want multiple lines of an argument to retain their line
breaks, the text can be enclosed in triple quotes, in which case “&” characters are not needed. For example:

print "Volume = $v"

print 'Volume = $v'
if "${steps} > 1000" then quit
variable a string "red green blue &
purple orange cyan"
print """
System volume = $v
System temperature = $t
"""

In each case, the single, double, or triple quotes are removed when the single argument they enclose is stored
internally.
See the dump modify format, print, if , and python commands for examples.
A “#” or “$” character that is between quotes will not be treated as a comment indicator in 2 or substituted for
as a variable in 3.

Note: If the argument is itself a command that requires a quoted argument (e.g. using a print command as part of an
if or run every command), then single, double, or triple quotes can be nested in the usual manner. See the doc pages
for those commands for examples. Only one of level of nesting is allowed, but that should be sufficient for most use
cases.

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5.3 Input script structure

This page describes the structure of a typical LAMMPS input script. The examples directory in the LAMMPS distri-
bution contains many sample input scripts; it is discussed on the Examples doc page.
A LAMMPS input script typically has 4 parts:
1. Initialization
2. System definition
3. Simulation settings
4. Run a simulation
The last 2 parts can be repeated as many times as desired. I.e. run a simulation, change some settings, run some more,
etc. Each of the 4 parts is now described in more detail. Remember that almost all commands need only be used if a
non-default value is desired.

5.3.1 Initialization

Set parameters that need to be defined before atoms are created or read-in from a file.
The relevant commands are units, dimension, newton, processors, boundary, atom_style, atom_modify.
If force-field parameters appear in the files that will be read, these commands tell LAMMPS what kinds of force fields
are being used: pair_style, bond_style, angle_style, dihedral_style, improper_style.

5.3.2 System definition

There are 3 ways to define the simulation cell and reserve space for force field info and fill it with atoms in LAMMPS.
Read them in from (1) a data file or (2) a restart file via the read_data or read_restart commands, respectively. These
files can also contain molecular topology information. Or (3) create a simulation cell and fill it with atoms on a lattice
(with no molecular topology), using these commands: lattice, region, create_box, create_atoms or read_dump.
The entire set of atoms can be duplicated to make a larger simulation using the replicate command.

5.3.3 Simulation settings

Once atoms and molecular topology are defined, a variety of settings can be specified: force field coefficients, simula-
tion parameters, output options, and more.
Force field coefficients are set by these commands (they can also be set in the read-in files): pair_coeff , bond_coeff ,
angle_coeff , dihedral_coeff , improper_coeff , kspace_style, dielectric, special_bonds.
Various simulation parameters are set by these commands: neighbor, neigh_modify, group, timestep, reset_timestep,
run_style, min_style, min_modify.
Fixes impose a variety of boundary conditions, time integration, and diagnostic options. The fix command comes in
many flavors.
Various computations can be specified for execution during a simulation using the compute, compute_modify, and
variable commands.
Output options are set by the thermo, dump, and restart commands.

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5.3.4 Run a simulation

A molecular dynamics simulation is run using the run command. Energy minimization (molecular statics) is per-
formed using the minimize command. A parallel tempering (replica-exchange) simulation can be run using the temper
command.

5.4 Commands by category

This page lists most of the LAMMPS commands, grouped by category. The General commands doc page lists all
general commands alphabetically. Style options for entries like fix, compute, pair etc. have their own pages where
they are listed alphabetically.

5.4.1 Initialization:

newton package processors suffix units

5.4.2 Setup simulation box:

boundary box change_box create_box

dimension lattice region

5.4.3 Setup atoms:

atom_modify atom_style balance create_atoms

create_bonds delete_atoms delete_bonds displace_atoms
group mass molecule read_data
read_dump read_restart replicate set
velocity

5.4.4 Force fields:

angle_coeff angle_style bond_coeff bond_style

bond_write dielectric dihedral_coeff dihedral_style
improper_coeff improper_style kspace_modify kspace_style
pair_coeff pair_modify pair_style pair_write
special_bonds

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5.4.5 Settings:

comm_modify comm_style info min_modify

min_style neigh_modify neighbor partition
reset_timestep run_style timer timestep

5.4.6 Operations within timestepping (fixes) and diagnostics (computes):

compute compute_modify fix fix_modify

uncompute unfix

5.4.7 Output:

dump image dump movie dump dump_modify

restart thermo thermo_modify thermo_style
undump write_coeff write_data write_dump
write_restart

5.4.8 Actions:

minimize neb neb_spin prd rerun run

tad temper

5.4.9 Input script control:

clear echo if include info jump label

log next print python quit shell variable

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.5 General commands

An alphabetic list of all general LAMMPS commands.

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 LAMMPS Documentation

angle_coeff angle_style atom_modify atom_style balance

bond_coeff bond_style bond_write boundary box
change_box clear comm_modify comm_style compute
compute_modify create_atoms create_bonds create_box delete_atoms
delete_bonds dielectric dihedral_coeff dihedral_style dimension
displace_atoms dump dump_modify dynamical_matrix echo
fix fix_modify group group2ndx hyper
if improper_coeff improper_style include info
jump kim_init kim_interactions kim_param kim_property
kim_query kspace_modify kspace_style label lattice
log mass message minimize min_modify
min_style min_style spin molecule ndx2group neb
neb/spin neigh_modify neighbor newton next
package pair_coeff pair_modify pair_style pair_write
partition prd print processors python
quit read_data read_dump read_restart region
replicate rerun reset_atom_ids reset_mol_ids reset_timestep
restart run run_style server set
shell special_bonds suffix tad temper
temper/grem temper/npt thermo thermo_modify thermo_style
third_order timer timestep uncompute undump
unfix units variable velocity write_coeff
write_data write_dump write_restart

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.6 Fix commands

An alphabetic list of all LAMMPS fix commands. Some styles have accelerated versions. This is indicated by addi-
tional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

accelerate/cos adapt adapt/fep addforce addtorque

append/atoms atc atom/swap ave/atom ave/chunk
ave/correlate ave/correlate/long ave/histo ave/histo/weight ave/time
aveforce balance bocs bond/break bond/create
bond/create/angle bond/react bond/swap box/relax client/md
cmap colvars controller deform (k) deposit
dpd/energy (k) drag drude drude/transform/direct drude/transform/inverse
dt/reset edpd/source efield ehex electron/stopping
enforce2d (k) eos/cv eos/table eos/table/rx (k) evaporate
external ffl filter/corotate flow/gauss freeze (k)
gcmc gld gle gravity (ko) grem
halt heat hyper/global hyper/local imd
indent ipi langevin (k) langevin/drude langevin/eff
langevin/spin latte lb/fluid lb/momentum lb/pc
lb/rigid/pc/sphere lb/viscous lineforce manifoldforce meso/move
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Table 1 – continued from previous page

momentum (k) momentum/chunk move mscg msst
mvv/dpd mvv/edpd mvv/tdpd neb neb/spin
nph (ko) nph/asphere (o) nph/body nph/eff nph/sphere (o)
nphug npt (iko) npt/asphere (o) npt/body npt/cauchy
npt/eff npt/sphere (o) npt/uef numdiff nve (iko)
nve/asphere (i) nve/asphere/noforce nve/awpmd nve/body nve/dot
nve/dotc/langevin nve/eff nve/limit nve/line nve/manifold/rattle
nve/noforce nve/sphere (ko) nve/spin nve/tri nvk
nvt (iko) nvt/asphere (o) nvt/body nvt/eff nvt/manifold/rattle
nvt/sllod (io) nvt/sllod/eff nvt/sphere (o) nvt/uef oneway
orient/bcc orient/fcc orient/eco phonon pimd
planeforce plumed poems pour precession/spin
press/berendsen print propel/self property/atom (k) python/invoke
python/move qbmsst qeq/comb (o) qeq/dynamic qeq/fire
qeq/point qeq/reax (ko) qeq/shielded qeq/slater qmmm
qtb rattle reax/c/bonds (k) reax/c/species (k) recenter
restrain rhok rigid (o) rigid/meso rigid/nph (o)
rigid/nph/small rigid/npt (o) rigid/npt/small rigid/nve (o) rigid/nve/small
rigid/nvt (o) rigid/nvt/small rigid/small (o) rx (k) saed/vtk
setforce (k) setforce/spin shake shardlow (k) smd
smd/adjust_dt smd/integrate_tlsph smd/integrate_ulsph smd/move_tri_surf smd/setvel
smd/wall_surface sph sph/stationary spring spring/chunk
spring/rg spring/self srd store/force store/state
tdpd/source temp/berendsen temp/csld temp/csvr temp/rescale
temp/rescale/eff tfmc thermal/conductivity ti/spring tmd
ttm ttm/mod tune/kspace vector viscosity
viscous wall/body/polygon wall/body/polyhedron wall/colloid wall/ees
wall/gran wall/gran/region wall/harmonic wall/lj1043 wall/lj126
wall/lj93 (k) wall/morse wall/piston wall/reflect (k) wall/reflect/stochastic
wall/region wall/region/ees wall/srd widom

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.7 Compute commands

An alphabetic list of all LAMMPS compute commands. Some styles have accelerated versions. This is indicated by
additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

102 Chapter 5. Commands

 LAMMPS Documentation

ackland/atom adf aggregate/atom angle angle/local

angmom/chunk basal/atom body/local bond bond/local
centro/atom centroid/stress/atom chunk/atom chunk/spread/atom cluster/atom
cna/atom cnp/atom com com/chunk contact/atom
coord/atom (k) damage/atom dihedral dihedral/local dilatation/atom
dipole/chunk displace/atom dpd dpd/atom edpd/temp/atom
entropy/atom erotate/asphere erotate/rigid erotate/sphere erotate/sphere/atom
event/displace fep force/tally fragment/atom global/atom
group/group gyration gyration/chunk gyration/shape gyra-
tion/shape/chunk
heat/flux heat/flux/tally hexorder/atom hma improper
improper/local inertia/chunk ke ke/atom ke/atom/eff
ke/eff ke/rigid mesont mliap momentum
msd msd/chunk msd/nongauss omega/chunk orientorder/atom
(k)
pair pair/local pe pe/atom pe/mol/tally
pe/tally plasticity/atom pressure pressure/cylinder pressure/uef
property/atom property/chunk property/local ptm/atom rdf
reduce reduce/chunk reduce/region rigid/local saed
slice smd/contact/radius smd/damage smd/hourglass/error smd/internal/energy
smd/plastic/strain smd/plastic/strain/rate smd/rho smd/tlsph/defgrad smd/tlsph/dt
smd/tlsph/num/neighs smd/tlsph/shape smd/tlsph/strain smd/tlsph/strain/rate smd/tlsph/stress
smd/triangle/vertices smd/ulsph/effm smd/ulsph/num/neighs smd/ulsph/strain smd/ulsph/strain/rate
smd/ulsph/stress smd/vol snap sna/atom snad/atom
snav/atom sph/e/atom sph/rho/atom sph/t/atom spin
stress/atom stress/mop stress/mop/profile stress/tally tdpd/cc/atom
temp (k) temp/asphere temp/body temp/chunk temp/com
temp/cs temp/deform temp/deform/eff temp/drude temp/eff
temp/partial temp/profile temp/ramp temp/region temp/region/eff
temp/rotate temp/sphere temp/uef ti torque/chunk
vacf vcm/chunk viscosity/cos voronoi/atom xrd

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.8 Pair_style potentials

All LAMMPS pair_style commands. Some styles have accelerated versions. This is indicated by additional letters in
parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

none zero hybrid (k) hybrid/overlay (k)

kim list

adp (o) agni (o) airebo (io) airebo/morse (io)

atm awpmd/cut beck (go) body/nparticle
body/rounded/polygon body/rounded/polyhedron bop born (go)
born/coul/dsf born/coul/dsf/cs born/coul/long (go) born/coul/long/cs (g)
continues on next page

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Table 2 – continued from previous page

born/coul/msm (o) born/coul/wolf (go) born/coul/wolf/cs (g) brownian (o)
brownian/poly (o) buck (giko) buck/coul/cut (giko) buck/coul/long (giko)
buck/coul/long/cs buck/coul/msm (o) buck/long/coul/long (o) buck/mdf
buck6d/coul/gauss/dsf buck6d/coul/gauss/long colloid (go) comb (o)
comb3 cosine/squared coul/cut (gko) coul/cut/soft (o)
coul/debye (gko) coul/diel (o) coul/dsf (gko) coul/long (gko)
coul/long/cs (g) coul/long/soft (o) coul/msm (o) coul/slater/cut
coul/slater/long coul/shield coul/streitz coul/wolf (ko)
coul/wolf/cs dpd (gio) dpd/fdt dpd/fdt/energy (k)
dpd/tstat (go) dsmc e3b drip
eam (gikot) eam/alloy (gikot) eam/cd eam/cd/old
eam/fs (gikot) edip (o) edip/multi edpd
eff/cut eim (o) exp6/rx (k) extep
gauss (go) gauss/cut (o) gayberne (gio) gran/hertz/history (o)
gran/hooke (o) gran/hooke/history (ko) granular gw
gw/zbl hbond/dreiding/lj (o) hbond/dreiding/morse (o) ilp/graphene/hbn
kolmogorov/crespi/full kolmogorov/crespi/z lcbop lebedeva/z
lennard/mdf line/lj lj/charmm/coul/charmm (iko) lj/charmm/coul/charmm/implicit (ko)
lj/charmm/coul/long (gikot) lj/charmm/coul/long/soft (o) lj/charmm/coul/msm (o) lj/charmmfsw/coul/charmmfsh
lj/charmmfsw/coul/long lj/class2 (gko) lj/class2/coul/cut (ko) lj/class2/coul/cut/soft
lj/class2/coul/long (gko) lj/class2/coul/long/cs lj/class2/coul/long/soft lj/class2/soft
lj/cubic (go) lj/cut (gikot) lj/cut/coul/cut (gko) lj/cut/coul/cut/soft (o)
lj/cut/coul/debye (gko) lj/cut/coul/dsf (gko) lj/cut/coul/long (gikot) lj/cut/coul/long/cs
lj/cut/coul/long/soft (o) lj/cut/coul/msm (go) lj/cut/coul/wolf (o) lj/cut/dipole/cut (go)
lj/cut/dipole/long (g) lj/cut/dipole/sf (go) lj/cut/soft (o) lj/cut/thole/long (o)
lj/cut/tip4p/cut (o) lj/cut/tip4p/long (got) lj/cut/tip4p/long/soft (o) lj/expand (gko)
lj/expand/coul/long (g) lj/gromacs (gko) lj/gromacs/coul/gromacs (ko) lj/long/coul/long (iot)
lj/long/dipole/long lj/long/tip4p/long (o) lj/mdf lj/sdk (gko)
lj/sdk/coul/long (go) lj/sdk/coul/msm (o) lj/sf/dipole/sf (go) lj/smooth (o)
lj/smooth/linear (o) lj/switch3/coulgauss/long lj96/cut (go) local/density
lubricate (o) lubricate/poly (o) lubricateU lubricateU/poly
mdpd mdpd/rhosum meam/c meam/spline (o)
meam/sw/spline mesocnt mesont/tpm mgpt
mie/cut (g) mliap mm3/switch3/coulgauss/long momb
morse (gkot) morse/smooth/linear (o) morse/soft multi/lucy
multi/lucy/rx (k) nb3b/harmonic nm/cut (o) nm/cut/coul/cut (o)
nm/cut/coul/long (o) oxdna/coaxstk oxdna/excv oxdna/hbond
oxdna/stk oxdna/xstk oxdna2/coaxstk oxdna2/dh
oxdna2/excv oxdna2/hbond oxdna2/stk oxdna2/xstk
oxrna2/excv oxrna2/hbond oxrna2/dh oxrna2/stk
oxrna2/xstk oxrna2/coaxstk peri/eps peri/lps (o)
peri/pmb (o) peri/ves polymorphic python
quip reax/c (ko) rebo (io) resquared (go)
sdpd/taitwater/isothermal smd/hertz smd/tlsph smd/tri_surface
smd/ulsph smtbq snap (k) soft (go)
sph/heatconduction sph/idealgas sph/lj sph/rhosum
sph/taitwater sph/taitwater/morris spin/dipole/cut spin/dipole/long
spin/dmi spin/exchange spin/magelec spin/neel
srp sw (giko) table (gko) table/rx (k)
tdpd tersoff (giko) tersoff/mod (gko) tersoff/mod/c (o)
continues on next page

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Table 2 – continued from previous page

tersoff/table (o) tersoff/zbl (gko) thole tip4p/cut (o)
tip4p/long (o) tip4p/long/soft (o) tri/lj ufm (got)
vashishta (gko) vashishta/table (o) yukawa (gko) yukawa/colloid (go)
zbl (gko)

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.9 Bond_style potentials

All LAMMPS bond_style commands. Some styles have accelerated versions. This is indicated by additional letters in
parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

none zero hybrid

class2 (ko) fene (iko) fene/expand (o) gromos (o)

harmonic (iko) harmonic/shift (o) harmonic/shift/cut (o) mm3
morse (o) nonlinear (o) oxdna/fene oxdna2/fene
oxrna2/fene quartic (o) special table (o)

5.10 Angle_style potentials

All LAMMPS angle_style commands. Some styles have accelerated versions. This is indicated by additional letters
in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

none zero hybrid

charmm (iko) class2 (ko) class2/p6 cosine (ko)

cosine/buck6d cosine/delta (o) cosine/periodic (o) cosine/shift (o)
cosine/shift/exp (o) cosine/squared (o) cross dipole (o)
fourier (o) fourier/simple (o) harmonic (iko) mm3
quartic (o) sdk (o) table (o)

5.11 Dihedral_style potentials

All LAMMPS dihedral_style commands. Some styles have accelerated versions. This is indicated by additional letters
in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

none zero hybrid

charmm (iko) charmmfsw class2 (ko) cosine/shift/exp (o)

fourier (io) harmonic (iko) helix (o) multi/harmonic (o)
nharmonic (o) opls (iko) quadratic (o) spherical
table (o) table/cut

5.9. Bond_style potentials 105

LAMMPS Documentation

5.12 Improper_style potentials

All LAMMPS improper_style commands. Some styles have accelerated versions. This is indicated by additional
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

none zero hybrid

class2 (ko) cossq (o) cvff (io) distance

distharm fourier (o) harmonic (iko) inversion/harmonic
ring (o) sqdistharm umbrella (o)

General commands Fix styles Compute styles

Pair styles Bond styles Angle styles
Dihedral styles Improper styles KSpace styles

5.13 KSpace solvers

All LAMMPS kspace_style solvers. Some styles have accelerated versions. This is indicated by additional letters in
parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

ewald (o) ewald/disp ewald/dipole ewald/dipole/spin

msm (o) msm/cg (o) pppm (giko) pppm/cg (o)
pppm/dipole pppm/dipole/spin pppm/disp (io) pppm/disp/tip4p (o)
pppm/stagger pppm/tip4p (o) scafacos

5.14 Removed commands and packages

This page lists LAMMPS commands and packages that have been removed from the distribution and provides sug-
gestions for alternatives or replacements. LAMMPS has special dummy styles implemented, that will stop LAMMPS
and print a suitable error message in most cases, when a style/command is used that has been removed.

5.14.1 Fix ave/spatial and fix ave/spatial/sphere

The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS since they were superseded by the
more general and extensible “chunk infrastructure”. Here the system is partitioned in one of many possible ways
through the compute chunk/atom command and then averaging is done using fix ave/chunk. Please refer to the chunk
HOWTO section for an overview.

106 Chapter 5. Commands

 LAMMPS Documentation

5.14.2 MEAM package

The MEAM package has been removed since it was superseded by the USER-MEAMC package. The code in the
USER-MEAMC package is a translation of the Fortran code of MEAM into C++, which removes several restrictions
(e.g. there can be multiple instances in hybrid pair styles) and allows for some optimizations leading to better perfor-
mance. The new pair style meam/c has the exact same syntax as the old “meam” pair style and thus pair style meam is
an alias to the new style and backward compatibility of old inputs is preserved.

5.14.3 REAX package

The REAX package has been removed since it was superseded by the USER-REAXC package. The USER-REAXC
package has been tested to yield equivalent results to the REAX package, offers better performance, supports OpenMP
multi-threading via USER-OMP, and GPU and threading parallelization through KOKKOS. The new pair styles are
not syntax compatible with the removed reax pair style, so input files will have to be adapted.

5.14.4 USER-CUDA package

The USER-CUDA package had been removed, since it had been unmaintained for a long time and had known bugs and
problems. Significant parts of the design were transferred to the KOKKOS package, which has similar performance
characteristics on NVIDIA GPUs. Both, the KOKKOS and the GPU package are maintained and allow running
LAMMPS with GPU acceleration.

5.14.5 restart2data tool

The functionality of the restart2data tool has been folded into the LAMMPS executable directly instead of having a
separate tool. A combination of the commands read_restart and write_data can be used to the same effect. For added
convenience this conversion can also be triggered by command line flags

5.14. Removed commands and packages 107

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108 Chapter 5. Commands

 CHAPTER

SIX

OPTIONAL PACKAGES

This section gives an overview of the optional packages that extend LAMMPS functionality. Packages are groups of
files that enable a specific set of features. For example, force fields for molecular systems or rigid-body constraints are
in packages. You can see the list of all packages and “make” commands to manage them by typing “make package”
from within the src directory of the LAMMPS distribution. The Build package doc page gives general info on how to
install and un-install packages as part of the LAMMPS build process.

6.1 Standard packages

This is the list of standard packages in LAMMPS. The link for each package name gives more details.
Standard packages are supported by the LAMMPS developers and are written in a syntax and style consistent with the
rest of LAMMPS. This means the developers will answer questions about them, debug and fix them if necessary, and
keep them compatible with future changes to LAMMPS.
The “Example” column is a sub-directory in the examples directory of the distribution which has an input script that
uses the package. E.g. “peptide” refers to the examples/peptide directory; USER/atc refers to the examples/USER/atc
directory. The “Library” column indicates whether an extra library is needed to build and use the package:
• no = no library
• sys = system library: you likely have it on your machine
• int = internal library: provided with LAMMPS, but you may need to build it
• ext = external library: you will need to download and install it on your machine

Package Description Doc page Example Library

ASPHERE aspherical particle models Howto spherical ellipse no
BODY body-style particles Howto body body no
CLASS2 class 2 force fields pair_style lj/class2 n/a no
COLLOID colloidal particles atom_style colloid colloid no
COMPRESS I/O compression dump */gz n/a sys
CORESHELL adiabatic core/shell model Howto coreshell coreshell no
DIPOLE point dipole particles pair_style dipole/cut dipole no
GPU GPU-enabled styles Section gpu Benchmarks int
GRANULAR granular systems Howto granular pour no
KIM OpenKIM wrapper pair_style kim kim ext
KOKKOS Kokkos-enabled styles Speed kokkos Benchmarks no
KSPACE long-range Coulombic solvers kspace_style peptide no
LATTE quantum DFTB forces via LATTE fix latte latte ext
MANYBODY many-body potentials pair_style tersoff shear no
continues on next page

109
LAMMPS Documentation

Table 1 – continued from previous page

MC Monte Carlo options fix gcmc n/a no
MESSAGE client/server messaging message message int
MISC miscellaneous single-file commands n/a no no
MLIAP multiple machine learning potentials pair_style mliap mliap no
MOLECULE molecular system force fields Howto bioFF peptide no
MPIIO MPI parallel I/O dump and restart dump n/a no
MSCG multi-scale coarse-graining wrapper fix mscg mscg ext
OPT optimized pair styles Speed opt Benchmarks no
PERI Peridynamics models pair_style peri peri no
POEMS coupled rigid body motion fix poems rigid int
PYTHON embed Python code in an input script python python sys
QEQ QEq charge equilibration fix qeq qeq no
REPLICA multi-replica methods Howto replica tad no
RIGID rigid bodies and constraints fix rigid rigid no
SHOCK shock loading methods fix msst n/a no
SNAP quantum-fitted potential pair_style snap snap no
SPIN magnetic atomic spin dynamics Howto spins SPIN no
SRD stochastic rotation dynamics fix srd srd no
VORONOI Voronoi tesselation compute voronoi/atom n/a ext

6.2 User packages

This is a list of user packages in LAMMPS. The link for each package name gives more details.
User packages have been contributed by users, and begin with the “user” prefix. If a contribution is a single command
(single file), it is typically in the user-misc package. User packages don’t necessarily meet the requirements of the
standard packages. This means the developers will try to keep things working and usually can answer technical
questions about compiling the package. If you have problems using a specific feature provided in a user package,
you may need to contact the contributor directly to get help. Information on how to submit additions you make to
LAMMPS as single files or as a standard or user package is explained on the Modify contribute doc page.
The “Example” column is a sub-directory in the examples directory of the distribution which has an input script that
uses the package. E.g. “peptide” refers to the examples/peptide directory; USER/atc refers to the examples/USER/atc
directory. The “Library” column indicates whether an extra library is needed to build and use the package:
• no = no library
• sys = system library: you likely have it on your machine
• int = internal library: provided with LAMMPS, but you may need to build it
• ext = external library: you will need to download and install it on your machine

Package Description Doc page Example

USER-ADIOS dump output via ADIOS dump adios USER/adios
USER-ATC Atom-to-Continuum coupling fix atc USER/atc
USER-AWPMD wave packet MD pair_style awpmd/cut USER/awpmd
USER-BOCS BOCS bottom up coarse graining fix bocs USER/bocs
USER-CGDNA coarse-grained DNA force fields src/USER-CGDNA/README USER/cgdna
USER-CGSDK SDK coarse-graining model pair_style lj/sdk USER/cgsdk
USER-COLVARS collective variables library fix colvars USER/colvars
USER-DIFFRACTION virtual x-ray and electron diffraction compute xrd USER/diffractio
continues o

110 Chapter 6. Optional packages

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USER-DPD reactive dissipative particle dynamics src/USER-DPD/README USER/dpd
USER-DRUDE Drude oscillators Howto drude USER/drude
USER-EFF electron force field pair_style eff/cut USER/eff
USER-FEP free energy perturbation compute fep USER/fep
USER-H5MD dump output via HDF5 dump h5md n/a
USER-INTEL optimized Intel CPU and KNL styles Speed intel Benchmarks
USER-LB Lattice Boltzmann fluid fix lb/fluid USER/lb
USER-MANIFOLD motion on 2d surfaces fix manifoldforce USER/manifold
USER-MEAMC modified EAM potential (C++) pair_style meam/c meamc
USER-MESODPD mesoscale DPD models pair_style edpd USER/mesodpd
USER-MESONT mesoscopic tubular potential model for nanotubes pair style mesont/tpm, mesocnt USER/mesont
USER-MGPT fast MGPT multi-ion potentials pair_style mgpt USER/mgpt
USER-MISC single-file contributions USER-MISC/README USER/misc
USER-MOFFF styles for MOF-FF force field pair_style buck6d/coul/gauss USER/mofff
USER-MOLFILE VMD molfile plug-ins dump molfile n/a
USER-NETCDF dump output via NetCDF dump netcdf n/a
USER-OMP OpenMP-enabled styles Speed omp Benchmarks
USER-PHONON phonon dynamical matrix fix phonon USER/phonon
USER-PLUMED PLUMED free energy library fix plumed USER/plumed
USER-PTM Polyhedral Template Matching compute ptm/atom n/a
USER-QMMM QM/MM coupling fix qmmm USER/qmmm
USER-QTB quantum nuclear effects fix qtb fix qbmsst qtb
USER-QUIP QUIP/libatoms interface pair_style quip USER/quip
USER-REACTION chemical reactions in classical MD fix bond/react USER/reaction
USER-REAXC ReaxFF potential (C/C++) pair_style reaxc reax
USER-SCAFACOS wrapper on ScaFaCoS solver kspace_style scafacos USER/scafacos
USER-SDPD smoothed dissipative particle dynamics pair_style sdpd/taitwater/isothermal USER/sdpd
USER-SMD smoothed Mach dynamics SMD User Guide USER/smd
USER-SMTBQ second moment tight binding QEq potential pair_style smtbq USER/smtbq
USER-SPH smoothed particle hydrodynamics SPH User Guide USER/sph
USER-TALLY pairwise tally computes compute XXX/tally USER/tally
USER-UEF extensional flow fix nvt/uef USER/uef
USER-VTK dump output via VTK compute vtk n/a
USER-YAFF additional styles implemented in YAFF angle_style cross USER/yaff

6.3 Package details

Here is a brief description of all the standard and user packages in LAMMPS. It lists authors (if applicable) and
summarizes the package contents. It has specific instructions on how to install the package, including, if necessary,
info on how to download or build any extra library it requires. It also gives links to documentation, example scripts,
and pictures/movies (if available) that illustrate use of the package.
The majority of packages can be included in a LAMMPS build with a single setting (-D PGK_NAME for CMake) or
command (“make yes-name” for make). See the Build package doc page for more info. A few packages may require
additional steps; this is indicated in the descriptions below. The Build extras doc page gives those details.

Note: To see the complete list of commands a package adds to LAMMPS, you can examine the files in its src
directory, e.g. “ls src/GRANULAR”. Files with names that start with fix, compute, atom, pair, bond, angle, etc
correspond to commands with the same style name as contained in the file name.

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ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL

DIPOLE GPU GRANULAR KIM KOKKOS KSPACE
LATTE MANYBODY MC MESSAGE MISC MLIAP
MOLECULE MPIIO MSCG OPT PERI POEMS
PYTHON QEQ REPLICA RIGID SHOCK SNAP
SPIN SRD VORONOI

USER-ADIOS USER-ATC USER- USER-BOCS USER- USER-CGSDK

AWPMD CGDNA
USER- USER- USER-DPD USER-DRUDE USER-EFF USER-FEP
COLVARS DIFFRACTION
USER-H5MD USER-INTEL USER-LB USER- USER- USER-
MANIFOLD MEAMC MESODPD
USER- USER-MGPT USER-MISC USER-MOFFF USER- USER-
MESONT MOLFILE NETCDF
USER-OMP USER-PHONON USER- USER-PTM USER-QMMM USER-QTB
PLUMED
USER-QUIP USER-REACTION USER-REAXC USER- USER-SDPD USER-SMD
SCAFACOS
USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF

6.3.1 ASPHERE package

Contents:
Computes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d
triangles.
Supporting info:
• src/ASPHERE: filenames -> commands
• Howto spherical
• pair_style gayberne
• pair_style resquared
• doc/PDF/pair_gayberne_extra.pdf
• doc/PDF/pair_resquared_extra.pdf
• examples/ASPHERE
• examples/ellipse
• https://lammps.sandia.gov/movies.html#line
• https://lammps.sandia.gov/movies.html#tri

112 Chapter 6. Optional packages

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6.3.2 BODY package

Contents:
Body-style particles with internal structure. Computes, time-integration fixes, pair styles, as well as the body styles
themselves. See the Howto body doc page for an overview.
Supporting info:
• src/BODY filenames -> commands
• Howto_body
• atom_style body
• fix nve/body
• pair_style body/nparticle
• examples/body

6.3.3 CLASS2 package

Contents:
Bond, angle, dihedral, improper, and pair styles for the COMPASS CLASS2 molecular force field.
Supporting info:
• src/CLASS2: filenames -> commands
• bond_style class2
• angle_style class2
• dihedral_style class2
• improper_style class2
• pair_style lj/class2

6.3.4 COLLOID package

Contents:
Coarse-grained finite-size colloidal particles. Pair styles and fix wall styles for colloidal interactions. Includes the Fast
Lubrication Dynamics (FLD) method for hydrodynamic interactions, which is a simplified approximation to Stokesian
dynamics.
Authors: This package includes Fast Lubrication Dynamics pair styles which were created by Amit Kumar and
Michael Bybee from Jonathan Higdon’s group at UIUC.
Supporting info:
• src/COLLOID: filenames -> commands
• fix wall/colloid
• pair_style colloid

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• pair_style yukawa/colloid
• pair_style brownian
• pair_style lubricate
• pair_style lubricateU
• examples/colloid
• examples/srd

6.3.5 COMPRESS package

Contents:
Compressed output of dump files via the zlib compression library, using dump styles with a “gz” in their style name.
To use this package you must have the zlib compression library available on your system.
Author: Axel Kohlmeyer (Temple U).
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/COMPRESS: filenames -> commands
• src/COMPRESS/README
• lib/compress/README
• dump atom/gz
• dump cfg/gz
• dump custom/gz
• dump xyz/gz

6.3.6 CORESHELL package

Contents:
Compute and pair styles that implement the adiabatic core/shell model for polarizability. The pair styles augment
Born, Buckingham, and Lennard-Jones styles with core/shell capabilities. The compute temp/cs command calculates
the temperature of a system with core/shell particles. See the Howto coreshell doc page for an overview of how to use
this package.
Author: Hendrik Heenen (Technical U of Munich).
Supporting info:
• src/CORESHELL: filenames -> commands
• Howto coreshell
• Howto polarizable

114 Chapter 6. Optional packages

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• compute temp/cs
• pair_style born/coul/long/cs
• pair_style buck/coul/long/cs
• pair_style lj/cut/coul/long/cs
• examples/coreshell

6.3.7 DIPOLE package

Contents:
An atom style and several pair styles for point dipole models with short-range or long-range interactions.
Supporting info:
• src/DIPOLE: filenames -> commands
• atom_style dipole
• pair_style lj/cut/dipole/cut
• pair_style lj/cut/dipole/long
• pair_style lj/long/dipole/long
• examples/dipole

6.3.8 GPU package

Contents:
Dozens of pair styles and a version of the PPPM long-range Coulombic solver optimized for GPUs. All such styles
have a “gpu” as a suffix in their style name. The GPU code can be compiled with either CUDA or OpenCL, however
the OpenCL variants are no longer actively maintained and only the CUDA versions are regularly tested. The Speed
gpu doc page gives details of what hardware and GPU software is required on your system, and details on how to build
and use this package. Its styles can be invoked at run time via the “-sf gpu” or “-suffix gpu” command-line switches.
See also the KOKKOS package, which has GPU-enabled styles.
Authors: Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen (Northwestern U) while at ORNL and
later. AMD HIP support by Evgeny Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University).
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/GPU: filenames -> commands
• src/GPU/README
• lib/gpu/README
• Speed packages
• Speed gpu

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• Section 2.6 -sf gpu

• Section 2.6 -pk gpu
• package gpu
• Commands pages (pair, kspace) for styles followed by (g)
• Benchmarks page of web site

6.3.9 GRANULAR package

Contents:
Pair styles and fixes for finite-size granular particles, which interact with each other and boundaries via frictional and
dissipative potentials.
Supporting info:
• src/GRANULAR: filenames -> commands
• Howto granular
• fix pour
• fix wall/gran
• pair_style gran/hooke
• pair_style gran/hertz/history
• examples/granregion
• examples/pour
• bench/in.chute
• https://lammps.sandia.gov/pictures.html#jamming
• https://lammps.sandia.gov/movies.html#hopper
• https://lammps.sandia.gov/movies.html#dem
• https://lammps.sandia.gov/movies.html#brazil
• https://lammps.sandia.gov/movies.html#granregion

6.3.10 KIM package

Contents:
This package contains a set of commands that serve as a wrapper on the Open Knowledgebase of Interatomic Models
(OpenKIM) repository of interatomic models (IMs) enabling compatible ones to be used in LAMMPS simulations.
This includes kim_init, and kim_interactions commands to select, initialize and instantiate the IM, a kim_query com-
mand to perform web queries for material property predictions of OpenKIM IMs, a kim_param command to access
KIM Model Parameters from LAMMPS, and a kim_property command to write material properties computed in
LAMMPS to standard KIM property instance format.

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Support for KIM IMs that conform to the KIM Application Programming Interface (API) is provided by the pair_style
kim command.

Note: The command pair_style kim is called by kim_interactions and is not recommended to be directly used in input
scripts.

To use this package you must have the KIM API library available on your system. The KIM API is available for
download on the OpenKIM website. When installing LAMMPS from binary, the kim-api package is a dependency
that is automatically downloaded and installed.
Information about the KIM project can be found at its website: https://openkim.org. The KIM project is led by Ellad
Tadmor and Ryan Elliott (U Minnesota) and is funded by the National Science Foundation.
Authors: Ryan Elliott (U Minnesota) is the main developer for the KIM API and the pair_style kim command. Yaser
Afshar (U Minnesota), Axel Kohlmeyer (Temple U), Ellad Tadmor (U Minnesota), and Daniel Karls (U Minnesota)
contributed to the kim_commands interface in close collaboration with Ryan Elliott.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• kim_commands
• pair_style kim
• src/KIM: filenames -> commands
• src/KIM/README
• lib/kim/README
• examples/kim

6.3.11 KOKKOS package

Contents:
Dozens of atom, pair, bond, angle, dihedral, improper, fix, compute styles adapted to compile using the Kokkos library
which can convert them to OpenMP or CUDA code so that they run efficiently on multicore CPUs, KNLs, or GPUs.
All the styles have a “kk” as a suffix in their style name. The Speed kokkos doc page gives details of what hardware
and software is required on your system, and how to build and use this package. Its styles can be invoked at run time
via the “-sf kk” or “-suffix kk” command-line switches. Also see the GPU, OPT, USER-INTEL, and USER-OMP
packages, which have styles optimized for CPUs, KNLs, and GPUs.
You must have a C++11 compatible compiler to use this package. KOKKOS makes extensive use of advanced C++
features, which can expose compiler bugs, especially when compiling for maximum performance at high optimization
levels. Please see the file lib/kokkos/README for a list of compilers and their respective platforms, that are known
to work.
Authors: The KOKKOS package was created primarily by Christian Trott and Stan Moore (Sandia), with contri-
butions from other folks as well. It uses the open-source Kokkos library which was developed by Carter Edwards,
Christian Trott, and others at Sandia, and which is included in the LAMMPS distribution in lib/kokkos.
Install:
This package has specific installation instructions on the Build extras doc page.

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Supporting info:
• src/KOKKOS: filenames -> commands
• src/KOKKOS/README
• lib/kokkos/README
• Speed packages
• Speed kokkos
• Section 2.6 -k on . . .
• Section 2.6 -sf kk
• Section 2.6 -pk kokkos
• package kokkos
• Search the commands pages (fix, compute, pair, bond, angle, dihedral, improper, kspace) for styles followed by
(k)
• Benchmarks page of web site

6.3.12 KSPACE package

Contents:
A variety of long-range Coulombic solvers, as well as pair styles which compute the corresponding short-range pair-
wise Coulombic interactions. These include Ewald, particle-particle particle-mesh (PPPM), and multilevel summation
method (MSM) solvers.
Install:
Building with this package requires a 1d FFT library be present on your system for use by the PPPM solvers. This can
be the KISS FFT library provided with LAMMPS, third party libraries like FFTW, or a vendor-supplied FFT library.
See the Build settings doc page for details on how to select different FFT options for your LAMPMS build.
Supporting info:
• src/KSPACE: filenames -> commands
• kspace_style
• doc/PDF/kspace.pdf
• Howto tip3p
• Howto tip4p
• Howto spc
• pair_style coul
• Search the pair style page for styles with “long” or “msm” in name
• examples/peptide
• bench/in.rhodo

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6.3.13 LATTE package

Contents:
A fix command which wraps the LATTE DFTB code, so that molecular dynamics can be run with LAMMPS using
density-functional tight-binding quantum forces calculated by LATTE.
More information on LATTE can be found at this web site: https://github.com/lanl/LATTE. A brief technical descrip-
tion is given with the fix latte command.
Authors: Christian Negre (LANL) and Steve Plimpton (Sandia). LATTE itself is developed at Los Alamos National
Laboratory by Marc Cawkwell, Anders Niklasson, and Christian Negre.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/LATTE: filenames -> commands
• src/LATTE/README
• lib/latte/README
• fix latte
• examples/latte
• LAMMPS-LATTE tutorial

6.3.14 MANYBODY package

Contents:
A variety of many-body and bond-order potentials. These include (AI)REBO, BOP, EAM, EIM, Stillinger-Weber, and
Tersoff potentials.
Supporting info:
• src/MANYBODY: filenames -> commands
• Pair style page
• examples/comb
• examples/eim
• examples/nb3d
• examples/shear
• examples/streitz
• examples/vashishta
• bench/in.eam

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6.3.15 MC package

Contents:
Several fixes and a pair style that have Monte Carlo (MC) or MC-like attributes. These include fixes for creating,
breaking, and swapping bonds, for performing atomic swaps, and performing grand-canonical MC (GCMC) in con-
junction with dynamics.
Supporting info:
• src/MC: filenames -> commands
• fix atom/swap
• fix bond/break
• fix bond/create
• fix bond/swap
• fix gcmc
• pair_style dsmc
• https://lammps.sandia.gov/movies.html#gcmc

6.3.16 MESSAGE package

Contents:
Commands to use LAMMPS as either a client or server and couple it to another application.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/MESSAGE: filenames -> commands
• lib/message/README
• message
• fix client/md
• server md
• server mc
• examples/message

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6.3.17 MISC package

Contents:
A variety of compute, fix, pair, dump styles with specialized capabilities that don’t align with other packages. Do a
directory listing, “ls src/MISC”, to see the list of commands.

Note: the MISC package contains styles that require using the -restrict flag, when compiling with Intel compilers.

Supporting info:
• src/MISC: filenames -> commands
• compute ti
• fix evaporate
• fix orient/fcc
• fix ttm
• fix thermal/conductivity
• fix viscosity
• examples/KAPPA
• examples/VISCOSITY
• https://lammps.sandia.gov/pictures.html#ttm
• https://lammps.sandia.gov/movies.html#evaporation

6.3.18 MLIAP package

Contents:
A general interface for machine-learning interatomic potentials.
Install:
To use this package, also the SNAP package needs to be installed.
Author: Aidan Thompson (Sandia).
Supporting info:
• src/MLIAP: filenames -> commands
• pair_style mliap
• examples/mliap

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6.3.19 MOLECULE package

Contents:
A large number of atom, pair, bond, angle, dihedral, improper styles that are used to model molecular systems with
fixed covalent bonds. The pair styles include the Dreiding (hydrogen-bonding) and CHARMM force fields, and a
TIP4P water model.
Supporting info:
• src/MOLECULE: filenames -> commands
• atom_style
• bond_style
• angle_style
• dihedral_style
• improper_style
• pair_style hbond/dreiding/lj
• pair_style lj/charmm/coul/charmm
• Howto bioFF
• examples/cmap
• examples/dreiding
• examples/micelle,
• examples/peptide
• bench/in.chain
• bench/in.rhodo

6.3.20 MPIIO package

Contents:
Support for parallel output/input of dump and restart files via the MPIIO library. It adds dump styles with a “mpiio” in
their style name. Restart files with an “.mpiio” suffix are also written and read in parallel.
Supporting info:
• src/MPIIO: filenames -> commands
• dump
• restart
• write_restart
• read_restart

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6.3.21 MSCG package

Contents:
A fix mscg command which can parameterize a Multi-Scale Coarse-Graining (MSCG) model using the open-source
MS-CG library.
To use this package you must have the MS-CG library available on your system.
Authors: The fix was written by Lauren Abbott (Sandia). The MS-CG library was developed by Jacob Wagner in
Greg Voth’s group at the University of Chicago.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/MSCG: filenames -> commands
• src/MSCG/README
• lib/mscg/README
• examples/mscg

6.3.22 OPT package

Contents:
A handful of pair styles which are optimized for improved CPU performance on single or multiple cores. These
include EAM, LJ, CHARMM, and Morse potentials. The styles have an “opt” suffix in their style name. The Speed
opt doc page gives details of how to build and use this package. Its styles can be invoked at run time via the “-sf opt”
or “-suffix opt” command-line switches. See also the KOKKOS, USER-INTEL, and USER-OMP packages, which have
styles optimized for CPU performance.
Authors: James Fischer (High Performance Technologies), David Richie, and Vincent Natoli (Stone Ridge Technol-
ogy).
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/OPT: filenames -> commands
• Speed packages
• Speed opt
• Section 2.6 -sf opt
• Search the pair style page for styles followed by (t)
• Benchmarks page of web site

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6.3.23 PERI package

Contents:
An atom style, several pair styles which implement different Peridynamics materials models, and several computes
which calculate diagnostics. Peridynamics is a particle-based meshless continuum model.
Authors: The original package was created by Mike Parks (Sandia). Additional Peridynamics models were added by
Rezwanur Rahman and John Foster (UTSA).
Supporting info:
• src/PERI: filenames -> commands
• doc/PDF/PDLammps_overview.pdf
• doc/PDF/PDLammps_EPS.pdf
• doc/PDF/PDLammps_VES.pdf
• atom_style peri
• pair_style peri/*
• compute damage/atom
• compute plasticity/atom
• examples/peri
• https://lammps.sandia.gov/movies.html#peri

6.3.24 POEMS package

Contents:
A fix that wraps the Parallelizable Open source Efficient Multibody Software (POEMS) library, which is able to
simulate the dynamics of articulated body systems. These are systems with multiple rigid bodies (collections of
particles) whose motion is coupled by connections at hinge points.
Author: Rudra Mukherjee (JPL) while at RPI.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/POEMS: filenames -> commands
• src/POEMS/README
• lib/poems/README
• fix poems
• examples/rigid

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6.3.25 PYTHON package

Contents:
A python command which allow you to execute Python code from a LAMMPS input script. The code can be in a
separate file or embedded in the input script itself. See the Python call doc page for an overview of using Python from
LAMMPS in this manner and all the Python doc pages for other ways to use LAMMPS and Python together.

Note: Building with the PYTHON package assumes you have a Python shared library available on your system,
which needs to be a Python 2 version, 2.6 or later. Python 3 is not yet supported. See the lib/python/README for
more details.

Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/PYTHON: filenames -> commands
• Python call
• lib/python/README
• examples/python

6.3.26 QEQ package

Contents:
Several fixes for performing charge equilibration (QEq) via different algorithms. These can be used with pair styles
that perform QEq as part of their formulation.
Supporting info:
• src/QEQ: filenames -> commands
• fix qeq/*
• examples/qeq
• examples/streitz

6.3.27 REPLICA package

Contents:
A collection of multi-replica methods which can be used when running multiple LAMMPS simulations (replicas).
See the Howto replica doc page for an overview of how to run multi-replica simulations in LAMMPS. Methods in
the package include nudged elastic band (NEB), parallel replica dynamics (PRD), temperature accelerated dynamics
(TAD), parallel tempering, and a verlet/split algorithm for performing long-range Coulombics on one set of processors,
and the remainder of the force field calculation on another set.
Supporting info:
• src/REPLICA: filenames -> commands

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• Howto replica
• neb
• prd
• tad
• temper,
• run_style verlet/split
• examples/neb
• examples/prd
• examples/tad

6.3.28 RIGID package

Contents:
Fixes which enforce rigid constraints on collections of atoms or particles. This includes SHAKE and RATTLE, as well
as various rigid-body integrators for a few large bodies or many small bodies. Also several computes which calculate
properties of rigid bodies.
Supporting info:
• src/RIGID: filenames -> commands
• compute erotate/rigid
• fix shake
• fix rattle
• fix rigid/*
• examples/ASPHERE
• examples/rigid
• bench/in.rhodo
• https://lammps.sandia.gov/movies.html#box
• https://lammps.sandia.gov/movies.html#star

6.3.29 SHOCK package

Contents:
Fixes for running impact simulations where a shock-wave passes through a material.
Supporting info:
• src/SHOCK: filenames -> commands
• fix append/atoms
• fix msst

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• fix nphug
• fix wall/piston
• examples/hugoniostat
• examples/msst

6.3.30 SNAP package

Contents:
A pair style for the spectral neighbor analysis potential (SNAP). SNAP is methodology for deriving a highly accurate
classical potential fit to a large archive of quantum mechanical (DFT) data. Also several computes which analyze
attributes of the potential.
Author: Aidan Thompson (Sandia).
Supporting info:
• src/SNAP: filenames -> commands
• pair_style snap
• compute sna/atom
• compute snad/atom
• compute snav/atom
• examples/snap

6.3.31 SPIN package

Contents:
Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and
compute styles.
Author: Julien Tranchida (Sandia).
Supporting info:
• src/SPIN: filenames -> commands
• Howto spins
• pair_style spin/dipole/cut
• pair_style spin/dipole/long
• pair_style spin/dmi
• pair_style spin/exchange
• pair_style spin/magelec
• pair_style spin/neel
• fix nve/spin

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• fix precession/spin
• compute spin
• neb/spin
• examples/SPIN

6.3.32 SRD package

Contents:
A pair of fixes which implement the Stochastic Rotation Dynamics (SRD) method for coarse-graining of a solvent,
typically around large colloidal particles.
Supporting info:
• src/SRD: filenames -> commands
• fix srd
• fix wall/srd
• examples/srd
• examples/ASPHERE
• https://lammps.sandia.gov/movies.html#tri
• https://lammps.sandia.gov/movies.html#line
• https://lammps.sandia.gov/movies.html#poly

6.3.33 VORONOI package

Contents:
A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library.
This can be used to calculate the local volume or each atoms or its near neighbors.
To use this package you must have the Voro++ library available on your system.
Author: Daniel Schwen (INL) while at LANL. The open-source Voro++ library was written by Chris Rycroft (Harvard
U) while at UC Berkeley and LBNL.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/VORONOI: filenames -> commands
• src/VORONOI/README
• lib/voronoi/README
• compute voronoi/atom
• examples/voronoi

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6.3.34 USER-ADIOS package

Contents:
ADIOS is a high-performance I/O library. This package implements the dump atom/adios, dump custom/adios and
read_dump . . . format adios commands to write and read data using the ADIOS library.
Authors: Norbert Podhorszki (ORNL) from the ADIOS developer team.
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/USER-ADIOS: filenames -> commands
• src/USER-ADIOS/README
• examples/USER/adios
• https://github.com/ornladios/ADIOS2
• dump atom/adios
• dump custom/adios
• read_dump

6.3.35 USER-ATC package

Contents:
ATC stands for atoms-to-continuum. This package implements a fix atc command to either couple molecular dynamics
with continuum finite element equations or perform on-the-fly conversion of atomic information to continuum fields.
Authors: Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia).
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/USER-ATC: filenames -> commands
• src/USER-ATC/README
• fix atc
• examples/USER/atc
• https://lammps.sandia.gov/pictures.html#atc

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6.3.36 USER-AWPMD package

Contents:
AWPMD stands for Antisymmetrized Wave Packet Molecular Dynamics. This package implements an atom, pair, and
fix style which allows electrons to be treated as explicit particles in a classical molecular dynamics model.
Author: Ilya Valuev (JIHT, Russia).
Install:
This package has specific installation instructions on the Build extras doc page.
Supporting info:
• src/USER-AWPMD: filenames -> commands
• src/USER-AWPMD/README
• pair_style awpmd/cut
• examples/USER/awpmd

6.3.37 USER-BOCS package

Contents:
This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as
outlined in:
N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and
compressibility of molecular liquids,” J. Chem. Phys. 143, 243148 (2015).
Authors: Nicholas J. H. Dunn and Michael R. DeLyser (The Pennsylvania State University)
Supporting info:
The USER-BOCS user package for LAMMPS is part of the BOCS software package: https://github.com/noid-group/
BOCS
See the following reference for information about the entire package:
Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG. “BOCS: Bottom-Up Open-Source Coarse-
Graining Software.” J. Phys. Chem. B. 122, 13, 3363-3377 (2018).
Example inputs are in the examples/USER/bocs folder.

6.3.38 USER-CGDNA package

Contents:
Several pair styles, bond styles, and integration fixes for coarse-grained modelling of single- and double-stranded DNA
and RNA based on the oxDNA and oxRNA model of Doye, Louis and Ouldridge. The package includes Langevin-type
rigid-body integrators with improved stability.
Author: Oliver Henrich (University of Strathclyde, Glasgow).
Supporting info:

130 Chapter 6. Optional packages

 LAMMPS Documentation

• src/USER-CGDNA: filenames -> commands

• /src/USER-CGDNA/README
• pair_style oxdna/*
• pair_style oxdna2/*
• pair_style oxrna2/*
• bond_style oxdna/*
• bond_style oxdna2/*
• bond_style oxrna2/*
• fix nve/dotc/langevin

6.3.39 USER-CGSDK package

Contents:
Several pair styles and an angle style which implement the coarse-grained SDK model of Shino