LAMMPS Documentation

Release 23Jun2022 update4

The LAMMPS Developers

Apr 25, 2023

 LAMMPS DOCUMENTATION

I User Guide 3
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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.3.2 Particle and model types . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.3.3 Interatomic potentials (force fields) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
1.3.4 Atom creation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.5 Ensembles, constraints, and boundary conditions . . . . . . . . . . . . . . . . . . . . . 9
1.3.6 Integrators . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3.7 Diagnostics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3.8 Output . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3.9 Multi-replica models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3.10 Pre- and post-processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3.11 Specialized features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
1.4 LAMMPS non-features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
1.5 LAMMPS open-source license . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
1.5.1 GPL version of LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
1.5.2 LGPL version of LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
1.6 Authors of LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
1.7 Citing LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
1.7.1 Core Algorithms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
1.7.2 DOI for the LAMMPS source code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
1.7.3 Home page . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
1.7.4 Citing contributions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
1.8 Additional website links . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15

2 Install LAMMPS 17
2.1 Download an executable for Linux . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.1.1 Pre-built Ubuntu Linux executables . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.1.2 Pre-built Fedora Linux executables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.1.3 Pre-built EPEL Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
2.1.4 Pre-built OpenSuse Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
2.1.5 Gentoo Linux executable . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.1.6 Archlinux build-script . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.2 Download an executable for Mac . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.3 Download an executable for Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
2.4 Download an executable for Linux or Mac via Conda . . . . . . . . . . . . . . . . . . . . . . . . . 22
2.5 Download source and documentation as a tarball . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

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 2.6 Download the LAMMPS source with git . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23

3 Build LAMMPS 27
3.1 Build LAMMPS with CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1.1 Advantages of using CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1.2 Getting started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.1.3 Configuration and build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.1.4 Multi-configuration build systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.1.5 Installing CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.2 Build LAMMPS with make . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.2.1 Requirements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.2.2 Getting started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.2.3 Customized builds and alternate makefiles . . . . . . . . . . . . . . . . . . . . . . . . . 31
3.3 Link LAMMPS as a library to another code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
3.3.1 Link with LAMMPS as a static library . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.3.2 Link with LAMMPS as a shared library . . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.4 Basic build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
3.4.1 Serial vs parallel build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
3.4.2 Choice of compiler and compile/link options . . . . . . . . . . . . . . . . . . . . . . . 37
3.4.3 Build the LAMMPS executable and library . . . . . . . . . . . . . . . . . . . . . . . . 40
3.4.4 Including or removing debug support . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
3.4.5 Build LAMMPS tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
3.4.6 Install LAMMPS after a build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
3.5 Optional build settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
3.5.1 C++11 standard compliance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
3.5.2 FFT library . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
3.5.3 Size of LAMMPS integer types and size limits . . . . . . . . . . . . . . . . . . . . . . 45
3.5.4 Output of JPG, PNG, and movie files . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
3.5.5 Read or write compressed files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
3.5.6 Memory allocation alignment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
3.5.7 Workaround for long long integers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49
3.5.8 Exception handling when using LAMMPS as a library . . . . . . . . . . . . . . . . . . 49
3.5.9 Trigger selected floating-point exceptions . . . . . . . . . . . . . . . . . . . . . . . . . 49
3.6 Include packages in build . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
3.6.1 Information for both build systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
3.6.2 CMake presets for installing many packages . . . . . . . . . . . . . . . . . . . . . . . . 52
3.6.3 Make shortcuts for installing many packages . . . . . . . . . . . . . . . . . . . . . . . . 53
3.7 Packages with extra build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54
3.7.1 COMPRESS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54
3.7.2 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
3.7.3 KIM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
3.7.4 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
3.7.5 LATTE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
3.7.6 ML-IAP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
3.7.7 MSCG package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
3.7.8 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
3.7.9 POEMS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
3.7.10 PYTHON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
3.7.11 VORONOI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
3.7.12 ADIOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
3.7.13 ATC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69
3.7.14 AWPMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69
3.7.15 COLVARS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70
3.7.16 ELECTRODE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71

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 3.7.17 ML-PACE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
3.7.18 PLUMED package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
3.7.19 H5MD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
3.7.20 ML-HDNNP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
3.7.21 INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
3.7.22 MDI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
3.7.23 MESONT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
3.7.24 MOLFILE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
3.7.25 NETCDF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
3.7.26 OPENMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
3.7.27 QMMM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
3.7.28 ML-QUIP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
3.7.29 SCAFACOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
3.7.30 MACHDYN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82
3.7.31 VTK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82
3.8 Build the LAMMPS documentation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
3.8.1 Build using GNU make . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
3.8.2 Build using CMake . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
3.8.3 Prerequisites for HTML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
3.8.4 Prerequisites for PDF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
3.8.5 Prerequisites for ePUB and MOBI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
3.8.6 Instructions for Developers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
3.9 Notes for building LAMMPS on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
3.9.1 General remarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87
3.9.2 Running Linux on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87
3.9.3 Using a GNU GCC ported to Windows . . . . . . . . . . . . . . . . . . . . . . . . . . 87
3.9.4 Using Microsoft Visual Studio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87
3.9.5 Using Intel oneAPI Compilers and Libraries . . . . . . . . . . . . . . . . . . . . . . . . 88
3.9.6 Using a cross-compiler . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89
3.10 Notes for saving disk space when building LAMMPS from source . . . . . . . . . . . . . . . . . . 89
3.11 Development build options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90
3.11.1 Monitor compilation flags (CMake only) . . . . . . . . . . . . . . . . . . . . . . . . . . 90
3.11.2 Enable static code analysis with clang-tidy (CMake only) . . . . . . . . . . . . . . . . . 90
3.11.3 Report missing and unneeded ‘#include’ statements (CMake only) . . . . . . . . . . . . 90
3.11.4 Address, Undefined Behavior, and Thread Sanitizer Support (CMake only) . . . . . . . . 91
3.11.5 Code Coverage and Unit Testing (CMake only) . . . . . . . . . . . . . . . . . . . . . . 91
3.11.6 Coding style utilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
3.11.7 Clang-format support . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
3.11.8 GitHub command line interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97

4 Run LAMMPS 99
4.1 Basics of running LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99
4.2 Command-line options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100
4.3 Screen and logfile output . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108
4.4 Running LAMMPS on Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110

5 Commands 113
5.1 LAMMPS input scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
5.2 Parsing rules for input scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114
5.3 Input script structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
5.3.1 Initialization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
5.3.2 System definition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
5.3.3 Simulation settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
5.3.4 Run a simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117

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 5.4 Commands by category . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
5.4.1 Initialization: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.4.2 Setup simulation box: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.4.3 Setup atoms: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.4.4 Force fields: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.4.5 Settings: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.4.6 Operations within timestepping (fixes) and diagnostics (computes): . . . . . . . . . . . . 118
5.4.7 Output: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
5.4.8 Actions: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
5.4.9 Input script control: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
5.5 General commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
5.6 Fix commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120
5.7 Compute commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
5.8 Pair_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123
5.9 Bond_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
5.10 Angle_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
5.11 Dihedral_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
5.12 Improper_style potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
5.13 KSpace solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
5.14 Removed commands and packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
5.14.1 Fix ave/spatial and fix ave/spatial/sphere . . . . . . . . . . . . . . . . . . . . . . . . . . 126
5.14.2 Reset_ids command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
5.14.3 MEAM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
5.14.4 REAX package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
5.14.5 USER-CUDA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
5.14.6 restart2data tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127

6 Optional packages 129

6.1 Available Packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129
6.2 Package details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
6.2.1 ADIOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
6.2.2 ASPHERE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
6.2.3 ATC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
6.2.4 AWPMD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
6.2.5 BOCS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
6.2.6 BODY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
6.2.7 BPM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
6.2.8 BROWNIAN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
6.2.9 CG-DNA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
6.2.10 CG-SDK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
6.2.11 CLASS2 package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
6.2.12 COLLOID package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
6.2.13 COLVARS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
6.2.14 COMPRESS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
6.2.15 CORESHELL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
6.2.16 DIELECTRIC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
6.2.17 DIFFRACTION package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
6.2.18 DIPOLE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
6.2.19 DPD-BASIC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
6.2.20 DPD-MESO package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
6.2.21 DPD-REACT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
6.2.22 DPD-SMOOTH package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
6.2.23 DRUDE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
6.2.24 EFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143

iv
6.2.25 ELECTRODE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
6.2.26 EXTRA-COMPUTE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
6.2.27 EXTRA-DUMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.2.28 EXTRA-FIX package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.2.29 EXTRA-MOLECULE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.2.30 EXTRA-PAIR package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
6.2.31 FEP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
6.2.32 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
6.2.33 GRANULAR package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
6.2.34 H5MD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
6.2.35 INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
6.2.36 INTERLAYER package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149
6.2.37 KIM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149
6.2.38 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150
6.2.39 KSPACE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
6.2.40 LATBOLTZ package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
6.2.41 LATTE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152
6.2.42 MACHDYN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152
6.2.43 MANIFOLD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
6.2.44 MANYBODY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
6.2.45 MC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154
6.2.46 MDI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154
6.2.47 MEAM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155
6.2.48 MESONT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155
6.2.49 MGPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156
6.2.50 MISC package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156
6.2.51 ML-HDNNP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
6.2.52 ML-IAP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
6.2.53 ML-PACE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158
6.2.54 ML-QUIP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158
6.2.55 ML-RANN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 159
6.2.56 ML-SNAP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 159
6.2.57 MOFFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 159
6.2.58 MOLECULE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160
6.2.59 MOLFILE package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
6.2.60 MPIIO package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
6.2.61 MSCG package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162
6.2.62 NETCDF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162
6.2.63 OPENMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163
6.2.64 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163
6.2.65 ORIENT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164
6.2.66 PERI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164
6.2.67 PHONON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
6.2.68 PLUGIN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
6.2.69 PLUMED package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166
6.2.70 POEMS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166
6.2.71 PTM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 167
6.2.72 PYTHON package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 167
6.2.73 QEQ package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 167
6.2.74 QMMM package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 168
6.2.75 QTB package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 168
6.2.76 REACTION package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 169
6.2.77 REAXFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 169
6.2.78 REPLICA package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170

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 6.2.79 RIGID package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170
6.2.80 SCAFACOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
6.2.81 SHOCK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
6.2.82 SMTBQ package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172
6.2.83 SPH package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172
6.2.84 SPIN package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173
6.2.85 SRD package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173
6.2.86 TALLY package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174
6.2.87 UEF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174
6.2.88 VORONOI package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175
6.2.89 VTK package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175
6.2.90 YAFF package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176

7 Accelerate performance 177

7.1 Benchmarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177
7.2 Measuring performance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 178
7.3 General tips . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179
7.4 Accelerator packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 180
7.4.1 GPU package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181
7.4.2 INTEL package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184
7.4.3 KOKKOS package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 192
7.4.4 OPENMP package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 198
7.4.5 OPT package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201
7.5 Comparison of various accelerator packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 204

8 Howto discussions 207

8.1 General howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 207
8.1.1 Restart a simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 207
8.1.2 Visualize LAMMPS snapshots . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208
8.1.3 Run multiple simulations from one input script . . . . . . . . . . . . . . . . . . . . . . 209
8.1.4 Multi-replica simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 210
8.1.5 Library interface to LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
8.1.6 Coupling LAMMPS to other codes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
8.1.7 Using LAMMPS with the MDI library for code coupling . . . . . . . . . . . . . . . . . 212
8.1.8 Bonded particle models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 214
8.1.9 Broken Bonds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 215
8.2 Settings howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 216
8.2.1 2d simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 216
8.2.2 Triclinic (non-orthogonal) simulation boxes . . . . . . . . . . . . . . . . . . . . . . . . 216
8.2.3 Thermostats . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 219
8.2.4 Barostats . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 221
8.2.5 Walls . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222
8.2.6 NEMD simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223
8.2.7 Long-range dispersion settings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223
8.3 Analysis howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 224
8.3.1 Output from LAMMPS (thermo, dumps, computes, fixes, variables) . . . . . . . . . . . 224
8.3.2 Use chunks to calculate system properties . . . . . . . . . . . . . . . . . . . . . . . . . 229
8.3.3 Calculate temperature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 232
8.3.4 Calculate elastic constants . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233
8.3.5 Calculate thermal conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 234
8.3.6 Calculate viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 234
8.3.7 Calculate diffusion coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 237
8.3.8 Output structured data from LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . 237
8.4 Force fields howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 243

vi
 8.4.1 CHARMM, AMBER, COMPASS, and DREIDING force fields . . . . . . . . . . . . . . 243
8.4.2 TIP3P water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
8.4.3 TIP4P water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 246
8.4.4 SPC water model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
8.5 Packages howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 249
8.5.1 Finite-size spherical and aspherical particles . . . . . . . . . . . . . . . . . . . . . . . . 249
8.5.2 Granular models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 252
8.5.3 Body particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 253
8.5.4 Polarizable models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 259
8.5.5 Adiabatic core/shell model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
8.5.6 Drude induced dipoles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 264
8.5.7 Tutorial for Thermalized Drude oscillators in LAMMPS . . . . . . . . . . . . . . . . . 264
8.5.8 Peridynamics with LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271
8.5.9 Manifolds (surfaces) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 286
8.5.10 Magnetic spins . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 288
8.6 Tutorials howto . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
8.6.1 Using CMake with LAMMPS tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
8.6.2 LAMMPS GitHub tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 297
8.6.3 PyLammps Tutorial . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 308
8.6.4 Using LAMMPS on Windows 10 with WSL . . . . . . . . . . . . . . . . . . . . . . . . 321

9 Example scripts 331

9.1 Lowercase directories . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 331
9.2 Uppercase directories . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 333

10 Auxiliary tools 335

10.1 Pre-processing tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 335
10.2 Post-processing tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336
10.3 Miscellaneous tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336
10.4 Tool descriptions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336
10.4.1 amber2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336
10.4.2 binary2txt tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336
10.4.3 ch2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 337
10.4.4 chain tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 337
10.4.5 LAMMPS coding standard . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 337
10.4.6 colvars tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 338
10.4.7 createatoms tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 338
10.4.8 drude tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 338
10.4.9 eam database tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 338
10.4.10 eam generate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 339
10.4.11 eff tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 339
10.4.12 emacs tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 339
10.4.13 fep tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 339
10.4.14 i-pi tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 340
10.4.15 ipp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 340
10.4.16 kate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 340
10.4.17 LAMMPS shell . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 340
10.4.18 lmp2arc tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 343
10.4.19 lmp2cfg tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 343
10.4.20 Magic patterns for the “file” command . . . . . . . . . . . . . . . . . . . . . . . . . . . 343
10.4.21 matlab tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344
10.4.22 micelle2d tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344
10.4.23 moltemplate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344
10.4.24 msi2lmp tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 345

vii
 10.4.25 Scripts for building LAMMPS when offline . . . . . . . . . . . . . . . . . . . . . . . . 345
10.4.26 phonon tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 346
10.4.27 polybond tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347
10.4.28 pymol_asphere tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347
10.4.29 python tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347
10.4.30 replica tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347
10.4.31 smd tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348
10.4.32 spin tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348
10.4.33 singularity/apptainer tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348
10.4.34 stl_bin2txt tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348
10.4.35 SWIG interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 348
10.4.36 tabulate tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
10.4.37 vim tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
10.4.38 xmgrace tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 351

11 Errors 353
11.1 Common problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 353
11.2 Error and warning details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 354
11.2.1 Unknown identifier in data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355
11.3 Reporting bugs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355
11.4 Debugging crashes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355
11.4.1 Using the GDB debugger to get a stack trace . . . . . . . . . . . . . . . . . . . . . . . . 357
11.4.2 Using valgrind to get a stack trace . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 358
11.5 Error messages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 359
11.6 Warning messages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 483

II Programmer Guide 495

12 LAMMPS Library Interfaces 497
12.1 LAMMPS C Library API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 497
12.1.1 Creating or deleting a LAMMPS object . . . . . . . . . . . . . . . . . . . . . . . . . . 498
12.1.2 Executing commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 503
12.1.3 System properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 505
12.1.4 Per-atom properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 515
12.1.5 Compute, fixes, variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 516
12.1.6 Scatter/gather operations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 521
12.1.7 Neighbor list access . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 524
12.1.8 Configuration information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 526
12.1.9 Utility functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 533
12.1.10 Extending the C API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 540
12.2 LAMMPS Python APIs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 541
12.3 LAMMPS Fortran API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 541
12.3.1 The LIBLAMMPS Fortran Module . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 541
12.3.2 Creating or deleting a LAMMPS object . . . . . . . . . . . . . . . . . . . . . . . . . . 542
12.3.3 Executing LAMMPS commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 543
12.3.4 The LIBLAMMPS module API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 544
12.4 LAMMPS C++ API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 545
12.4.1 Using the C++ API directly . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 545
12.4.2 Creating or deleting a LAMMPS object . . . . . . . . . . . . . . . . . . . . . . . . . . 545
12.4.3 Executing LAMMPS commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 546

13 Use Python with LAMMPS 547

13.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 547

viii
 13.2 Installation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 549
13.2.1 Installing the LAMMPS Python Module and Shared Library . . . . . . . . . . . . . . . 549
13.2.2 Extending Python to run in parallel . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 555
13.3 Run LAMMPS from Python . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 556
13.3.1 Running LAMMPS and Python in serial . . . . . . . . . . . . . . . . . . . . . . . . . . 557
13.3.2 Running LAMMPS and Python in parallel with MPI . . . . . . . . . . . . . . . . . . . 557
13.3.3 Running Python scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 558
13.3.4 Creating or deleting a LAMMPS object . . . . . . . . . . . . . . . . . . . . . . . . . . 558
13.3.5 Executing commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 560
13.3.6 System properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 562
13.3.7 Per-atom properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 564
13.3.8 Compute, fixes, variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 566
13.3.9 Scatter/gather operations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 567
13.3.10 Neighbor list access . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 568
13.3.11 Configuration information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 569
13.4 The lammps Python module . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 570
13.4.1 The lammps class API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 571
13.4.2 The PyLammps class API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 589
13.4.3 The IPyLammps class API . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 594
13.4.4 Additional components of the lammps module . . . . . . . . . . . . . . . . . . . . . . . 596
13.5 Extending the Python interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 598
13.6 Calling Python from LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 598
13.7 Output Readers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 599
13.8 Example Python scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 599
13.9 Handling LAMMPS errors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
13.10 Troubleshooting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 601
13.10.1 Testing if Python can launch LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . 601

14 Modifying & extending LAMMPS 603

14.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
14.2 Submitting new features for inclusion in LAMMPS . . . . . . . . . . . . . . . . . . . . . . . . . . 604
14.2.1 Communication with the LAMMPS developers . . . . . . . . . . . . . . . . . . . . . . 605
14.2.2 Packages versus individual files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
14.2.3 Time and effort required . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
14.2.4 Submission procedure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
14.2.5 Licensing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
14.2.6 External contributions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
14.3 LAMMPS programming style and requirements for contributions . . . . . . . . . . . . . . . . . . . 606
14.3.1 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
14.3.2 Licensing requirements (strict) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 607
14.3.3 Using Pull Requests on GitHub (preferred) . . . . . . . . . . . . . . . . . . . . . . . . . 607
14.3.4 Integration Testing (strict) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 607
14.3.5 Documentation (strict) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
14.3.6 Examples (preferred) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 608
14.3.7 Howto document (optional) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 609
14.3.8 Programming Style Requirements (varied) . . . . . . . . . . . . . . . . . . . . . . . . . 609
14.3.9 Contributing a package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 612
14.3.10 Build system (strongly preferred) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 613
14.3.11 Citation reminder (suggested) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 613
14.3.12 Testing (optional) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 613
14.4 Atom styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 613
14.5 Pair styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
14.6 Bond, angle, dihedral, improper styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 617
14.7 Compute styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 618

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 14.8 Fix styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 619
14.9 Input script command style . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 621
14.10 Dump styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 621
14.11 Kspace styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 622
14.12 Minimization styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 622
14.13 Region styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 622
14.14 Body styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
14.15 Thermodynamic output options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 623
14.16 Variable options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 624

15 Information for Developers 625

15.1 Source files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 625
15.2 Class topology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 626
15.3 Code design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.3.1 Object oriented code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
15.3.2 I/O and output formatting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 633
15.3.3 Memory management . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 634
15.4 Parallel algorithms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 635
15.4.1 Partitioning . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 635
15.4.2 Communication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 636
15.4.3 Neighbor lists . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
15.4.4 Long-range interactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 640
15.4.5 OpenMP Parallelism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642
15.5 Communication patterns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
15.5.1 Owned and ghost atoms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
15.5.2 Higher level communication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 645
15.6 How a timestep works . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 647
15.7 Writing new styles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 650
15.7.1 Writing a new fix style . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 650
15.8 Notes for developers and code maintainers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 654
15.8.1 Reading and parsing of text and text files . . . . . . . . . . . . . . . . . . . . . . . . . . 654
15.8.2 Requesting and accessing neighbor lists . . . . . . . . . . . . . . . . . . . . . . . . . . 655
15.8.3 Fix contributions to instantaneous energy, virial, and cumulative energy . . . . . . . . . 657
15.8.4 KSpace PPPM FFT grids . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 658
15.9 Notes for updating code written for older LAMMPS versions . . . . . . . . . . . . . . . . . . . . . 660
15.9.1 Setting flags in the constructor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 660
15.9.2 Rename of pack/unpack_comm() to pack/unpack_forward_comm() . . . . . . . . . . . . 660
15.9.3 Use ev_init() to initialize variables derived from eflag and vflag . . . . . . . . . . . . . 661
15.9.4 Use utils::numeric() functions instead of force->numeric() . . . . . . . . . . . . . . . . 662
15.9.5 Use utils::open_potential() function to open potential files . . . . . . . . . . . . . . . . 662
15.9.6 Simplify customized error messages . . . . . . . . . . . . . . . . . . . . . . . . . . . . 662
15.9.7 Use of “override” instead of “virtual” . . . . . . . . . . . . . . . . . . . . . . . . . . . 663
15.9.8 Simplified function names for forward and reverse communication . . . . . . . . . . . . 663
15.9.9 Simplified and more compact neighbor list requests . . . . . . . . . . . . . . . . . . . . 664
15.9.10 Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM . . . . . . . . 664
15.9.11 Use Output::get_dump_by_id() instead of Output::find_dump() . . . . . . . . . . . . . . 665
15.10 Writing plugins . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 666
15.10.1 Members of lammpsplugin_t . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.10.2 Pair style example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 667
15.10.3 Fix style example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.10.4 Command style example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 668
15.10.5 Additional Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 669
15.10.6 Compiling plugins . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 670
15.11 Adding tests for unit testing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 670

x
 15.11.1 Tests for utility functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 671
15.11.2 Tests for individual LAMMPS commands . . . . . . . . . . . . . . . . . . . . . . . . . 672
15.11.3 Tests for the C-style library interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . 673
15.11.4 Tests for the Python module and package . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.11.5 Tests for the Fortran interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.11.6 Tests for the C++-style library interface . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.11.7 Tests for reading and writing file formats . . . . . . . . . . . . . . . . . . . . . . . . . . 674
15.11.8 Tests for styles computing or modifying forces . . . . . . . . . . . . . . . . . . . . . . . 674
15.11.9 Tests for programs in the tools folder . . . . . . . . . . . . . . . . . . . . . . . . . . . . 677
15.12 C++ base classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 677
15.12.1 LAMMPS Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 678
15.12.2 LAMMPS Atom and AtomVec Base Classes . . . . . . . . . . . . . . . . . . . . . . . 679
15.12.3 LAMMPS Input Base Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 682
15.13 Platform abstraction functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 683
15.13.1 Time functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 683
15.13.2 Platform information functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 684
15.13.3 File and path functions and global constants . . . . . . . . . . . . . . . . . . . . . . . . 685
15.13.4 Standard I/O function wrappers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 687
15.13.5 Environment variable functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 688
15.13.6 Dynamically loaded object or library functions . . . . . . . . . . . . . . . . . . . . . . 689
15.13.7 Compressed file I/O functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 690
15.14 Utility functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 690
15.14.1 I/O with status check and similar functions . . . . . . . . . . . . . . . . . . . . . . . . . 691
15.14.2 String to number conversions with validity check . . . . . . . . . . . . . . . . . . . . . 692
15.14.3 String processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 696
15.14.4 Potential file functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 700
15.14.5 Argument processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 701
15.14.6 Convenience functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 702
15.14.7 Customized standard functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 704
15.15 Special Math functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 705
15.16 Tokenizer classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 707
15.17 Argument parsing classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 712
15.18 File reader classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 715
15.19 Memory pool classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 719
15.20 Eigensolver functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 723
15.21 Communication buffer coding with ubuf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 724

III Command Reference 727

16 Commands 729
16.1 angle_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
16.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
16.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
16.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
16.1.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.1.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.1.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.2 angle_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 730
16.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 731
16.2.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
16.2.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732

xi
 16.2.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
16.3 atom_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
16.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 732
16.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 733
16.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 733
16.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 734
16.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 734
16.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 734
16.4 atom_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
16.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
16.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
16.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 735
16.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
16.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
16.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739
16.5 balance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 740
16.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 740
16.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
16.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741
16.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.6 bond_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 747
16.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
16.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
16.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
16.7 bond_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
16.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 748
16.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 749
16.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 749
16.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
16.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
16.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
16.8 bond_write command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
16.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 750
16.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751
16.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751
16.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751
16.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751
16.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751
16.9 boundary command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752
16.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752
16.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752
16.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752
16.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.10 box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753
16.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 753

xii
 16.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
16.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
16.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
16.11 change_box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
16.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 754
16.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
16.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 755
16.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 758
16.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12 clear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 759
16.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
16.13 comm_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
16.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
16.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
16.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
16.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
16.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
16.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
16.14 comm_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
16.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
16.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.15 compute command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
16.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
16.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 764
16.15.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
16.15.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
16.15.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
16.16 compute_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
16.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 770
16.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.17 create_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 771
16.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 773
16.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 773
16.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
16.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
16.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
16.18 create_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778
16.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 778

xiii
 16.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
16.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 779
16.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
16.18.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
16.18.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
16.19 create_box command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
16.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 781
16.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 782
16.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 782
16.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 783
16.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 783
16.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 783
16.20 delete_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 783
16.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 783
16.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 784
16.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 784
16.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 786
16.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 786
16.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 786
16.21 delete_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 786
16.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 786
16.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 787
16.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 787
16.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 788
16.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 788
16.21.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 788
16.22 dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 788
16.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 788
16.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.22.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.22.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.22.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.23 dihedral_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 789
16.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 790
16.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 790
16.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.24 dihedral_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 791
16.24.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.24.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.24.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.25 dimension command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 793
16.25.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 794
16.25.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 794
16.25.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 794

xiv
16.26 displace_atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 794
16.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 794
16.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 795
16.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 795
16.26.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.26.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.26.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.27 dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.28 dump vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.29 dump h5md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.30 dump molfile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.31 dump netcdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.32 dump image command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.33 dump movie command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.34 dump atom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.35 dump custom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.36 dump cfg/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 796
16.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 798
16.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 799
16.36.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.36.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.36.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.37 dump atom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.38 dump custom/adios command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 806
16.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
16.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
16.38.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 807
16.38.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39 dump cfg/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 808
16.39.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
16.40 dump h5md command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
16.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
16.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 809
16.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
16.40.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
16.40.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 810
16.41 dump image command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
16.42 dump movie command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
16.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 811
16.43 dump_modify options for dump image/movie . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 812
16.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 812
16.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 813
16.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 814
16.43.4 Dump_modify keywords for dump image and dump movie . . . . . . . . . . . . . . . . 820
16.43.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 823
16.43.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 824
16.43.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 824

xv
 16.44 dump_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 827
16.45 dump_modify command for image/movie options . . . . . . . . . . . . . . . . . . . . . . . . . . . 827
16.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 827
16.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 828
16.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 829
16.45.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 837
16.45.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 837
16.45.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 837
16.46 dump molfile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.46.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.46.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 838
16.46.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 839
16.46.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 839
16.46.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.46.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.47 dump netcdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.48 dump netcdf/mpiio command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.48.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.48.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 840
16.48.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.48.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.48.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.49 dump vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.49.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 841
16.49.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 842
16.49.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 842
16.49.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 843
16.49.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.49.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.50 dynamical_matrix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 844
16.50.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.50.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.50.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.51 echo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 845
16.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.51.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.51.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.51.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.52 fix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 846
16.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 847
16.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 847
16.52.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.52.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.52.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.53 fix_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
16.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 856
16.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 856

xvi
 16.53.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.53.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.53.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.54 group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 858
16.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 859
16.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 859
16.54.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.54.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.54.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.55 group2ndx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.56 ndx2group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
16.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.56.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.56.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.56.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.57 hyper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 863
16.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 864
16.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 864
16.57.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.57.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.57.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.58 if command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 866
16.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 867
16.58.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.58.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.58.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.59 improper_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 869
16.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 870
16.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 870
16.59.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 870
16.59.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.59.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.60 improper_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.60.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.60.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.60.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 871
16.60.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 872
16.60.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 872
16.60.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 872
16.61 include command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.61.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.62 info command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873

xvii
 16.62.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 873
16.62.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.62.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 874
16.62.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.62.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.62.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.63 jump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.63.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 875
16.63.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 876
16.63.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 876
16.63.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.63.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.63.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 877
16.64 kim command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.64.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.64.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.64.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 878
16.64.4 Using OpenKIM IMs with LAMMPS (kim init, kim interactions) . . . . . . . . . . . . . 879
16.64.5 Using OpenKIM Web Queries in LAMMPS (kim query) . . . . . . . . . . . . . . . . . 883
16.64.6 Accessing KIM Model Parameters from LAMMPS (kim param) . . . . . . . . . . . . . 886
16.64.7 Writing material properties in standard KIM Property Instance format (kim property) . . 890
16.64.8 Citation of OpenKIM IMs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.64.9 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.64.10 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.65 kspace_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
16.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 897
16.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 898
16.65.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.65.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.65.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 902
16.66 kspace_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 903
16.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 903
16.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 904
16.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 905
16.66.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 909
16.66.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 909
16.66.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 909
16.67 label command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 910
16.67.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
16.68 lattice command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
16.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
16.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
16.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
16.68.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 914
16.68.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 914
16.68.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69 log command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915

xviii
 16.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 915
16.69.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
16.70 mass command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
16.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
16.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
16.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 916
16.70.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.70.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.70.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.71 mdi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.71.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.71.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 917
16.71.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 918
16.71.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.71.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.71.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.72 min_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 922
16.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 923
16.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 923
16.72.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 924
16.72.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 924
16.72.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 924
16.73 min_style spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.74 min_style spin/cg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.75 min_style spin/lbfgs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.75.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.75.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.75.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 925
16.75.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926
16.75.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926
16.75.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 926
16.76 min_style cg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.77 min_style hftn command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.78 min_style sd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.79 min_style quickmin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.80 min_style fire command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.81 min_style fire/old command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.82 min_style spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.83 min_style spin/cg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.84 min_style spin/lbfgs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 927
16.84.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.84.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.84.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.85 minimize command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.86 minimize/kk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.86.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 929
16.86.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 930

xix
 16.86.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 930
16.86.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 933
16.86.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 933
16.86.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.87 molecule command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.87.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.87.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 934
16.87.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 935
16.87.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 941
16.87.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 941
16.87.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 941
16.88 neb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 941
16.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 941
16.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 942
16.88.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.88.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.88.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 946
16.89 neb/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 947
16.89.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.89.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.89.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.90 neigh_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 951
16.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 952
16.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 953
16.90.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.90.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.90.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.91 neighbor command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 955
16.91.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 956
16.91.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 956
16.91.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 956
16.92 newton command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957
16.92.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.93 next command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 958
16.93.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.93.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.93.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.94 package command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960

xx
 16.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 960
16.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 962
16.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 962
16.94.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.94.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 968
16.94.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 969
16.95 pair_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 969
16.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 969
16.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 969
16.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 970
16.95.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.95.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.95.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.96 pair_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 971
16.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 972
16.96.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 975
16.96.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 975
16.96.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 975
16.97 pair_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 975
16.97.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 975
16.97.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.97.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 976
16.97.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.97.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.97.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.98 pair_write command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.98.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 984
16.98.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.98.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.98.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 985
16.98.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.98.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.99 partition command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.99.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.99.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.99.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
16.99.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.99.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.99.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.100 plugin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.100.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.100.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 987
16.100.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.100.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.100.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.100.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 988
16.101 prd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.101.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.101.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.101.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 989
16.101.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 992
16.101.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 993

xxi
 16.101.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 993
16.102 print command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 993
16.102.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 993
16.102.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 993
16.102.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.102.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.102.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.102.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
16.103 processors command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 995
16.103.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 995
16.103.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 995
16.103.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 996
16.103.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.103.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.103.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.104 python command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.104.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 999
16.104.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1000
16.104.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1001
16.104.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.104.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.104.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.105 quit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.105.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.105.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.105.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1006
16.105.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1007
16.105.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1007
16.105.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1007
16.106 read_data command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1007
16.106.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1007
16.106.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1008
16.106.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1008
16.106.4 Reading multiple data files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1008
16.106.5 Format of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.106.6 Format of the header of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1010
16.106.7 Format of the body of a data file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1013
16.106.8 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.106.9 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.106.10 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.107 read_dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.107.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
16.107.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1026
16.107.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1026
16.107.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.107.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.107.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.108 read_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.108.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.108.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.108.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
16.108.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1033
16.108.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1033
16.108.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1033

xxii
16.109 region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1034
16.109.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1034
16.109.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1035
16.109.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1035
16.109.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.109.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.109.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.110 replicate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.110.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.110.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1039
16.110.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1040
16.110.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1040
16.110.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.110.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.111 rerun command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.111.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.111.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1041
16.111.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1042
16.111.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1043
16.111.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.111.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.112 reset_atom_ids command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.112.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.112.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.112.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1044
16.112.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.112.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.112.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.113 reset_mol_ids command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.113.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.113.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1045
16.113.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1046
16.113.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.113.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.113.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.114 reset_timestep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.114.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.114.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.114.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1047
16.114.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.114.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.114.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.115 restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.115.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1048
16.115.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1049
16.115.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1049
16.115.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1050
16.115.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1050
16.115.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.116 run command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.116.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.116.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.116.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1051
16.116.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1053

xxiii
 16.116.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1054
16.116.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1054
16.117 run_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1054
16.117.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1054
16.117.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1055
16.117.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1055
16.117.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1058
16.117.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1058
16.117.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1058
16.118 set command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1058
16.118.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1058
16.118.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1061
16.118.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1061
16.118.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.118.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.118.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.119 shell command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.119.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
16.119.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1066
16.119.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1066
16.119.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.119.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.119.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.120 special_bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.120.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.120.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
16.120.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1068
16.120.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.120.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.120.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.121 suffix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.121.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1070
16.121.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1071
16.121.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1071
16.121.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.121.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.121.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.122 tad command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.122.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1072
16.122.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1073
16.122.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1073
16.122.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1075
16.122.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.122.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.123 temper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.123.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.123.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.123.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1076
16.123.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.123.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.123.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.124 temper/grem command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.124.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1078
16.124.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1079

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 16.124.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1079
16.124.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.124.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.124.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.125 temper/npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.125.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.125.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1080
16.125.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.125.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.125.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.125.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.126 thermo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.126.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1081
16.126.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.126.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.126.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.126.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.126.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.127 thermo_modify command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.127.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1082
16.127.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1083
16.127.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1083
16.127.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.127.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.127.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.128 thermo_style command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.128.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1086
16.128.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.128.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
16.128.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.128.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.128.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.129 third_order command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.129.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.129.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
16.129.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.129.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.129.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.129.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1093
16.130 timer command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.130.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.130.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.130.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
16.130.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1095
16.130.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1095
16.130.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1095
16.131 timestep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1095
16.131.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1095
16.131.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.131.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.131.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.131.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.131.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.132 uncompute command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096

xxv
 16.132.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1096
16.132.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.132.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.132.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.132.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.132.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.133 undump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.133.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.133.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.133.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1097
16.133.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.133.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.133.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134 unfix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1098
16.134.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.135 units command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.135.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.135.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.135.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1099
16.135.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.135.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.135.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
16.136 variable command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1104
16.136.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1104
16.136.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1105
16.136.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1106
16.136.4 Immediate Evaluation of Variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1120
16.136.5 Variable Accuracy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1121
16.136.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.136.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.136.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.137 velocity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.137.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1123
16.137.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1124
16.137.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1124
16.137.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.137.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.137.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.138 write_coeff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.138.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1126
16.138.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.138.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.138.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.138.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.139 write_data command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.139.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1127
16.139.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.139.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1128
16.139.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129

xxvi
 16.139.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
16.139.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
16.140 write_dump command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
16.140.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
16.140.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.140.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.140.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1130
16.140.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.140.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.141 write_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.141.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.141.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.141.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1131
16.141.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1132
16.141.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133
16.141.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1133

17 Fixes 1135
17.1 fix accelerate/cos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1135
17.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1135
17.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1135
17.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1135
17.1.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1136
17.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1136
17.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1136
17.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1136
17.2 fix acks2/reaxff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1136
17.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1136
17.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1137
17.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1137
17.2.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1138
17.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1138
17.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1138
17.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1138
17.3 fix adapt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1139
17.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1139
17.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1140
17.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1140
17.3.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1144
17.3.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
17.3.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
17.3.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
17.4 fix adapt/fep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
17.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1144
17.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
17.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
17.4.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1148
17.4.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
17.4.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
17.4.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
17.5 fix addforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
17.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1148
17.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149
17.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1149

xxvii
 17.5.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1150
17.5.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.5.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.5.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.6 fix addtorque command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1151
17.6.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1152
17.6.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
17.6.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
17.6.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
17.7 fix append/atoms command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
17.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1152
17.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1153
17.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1153
17.7.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1154
17.7.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
17.7.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
17.7.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
17.8 fix atc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
17.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1154
17.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
17.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155
17.8.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1157
17.8.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
17.8.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1157
17.8.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1159
17.9 fix atom/swap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
17.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1160
17.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1161
17.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1161
17.9.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1162
17.9.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
17.9.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
17.9.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
17.10 fix ave/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
17.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
17.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
17.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1164
17.10.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1165
17.10.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
17.10.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
17.10.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
17.11 fix ave/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
17.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
17.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1167
17.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1167
17.11.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1171
17.11.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
17.11.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
17.11.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
17.12 fix ave/correlate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
17.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172

xxviii
 17.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1173
17.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1173
17.12.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1176
17.12.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
17.12.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
17.12.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
17.13 fix ave/correlate/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
17.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
17.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
17.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
17.13.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1179
17.13.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.13.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.13.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.14 fix ave/histo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.15 fix ave/histo/weight command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
17.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1180
17.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1181
17.15.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1184
17.15.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
17.15.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
17.15.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
17.16 fix ave/time command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
17.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
17.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1185
17.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1186
17.16.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1189
17.16.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1189
17.16.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1189
17.16.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1189
17.17 fix aveforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1189
17.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1189
17.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
17.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1190
17.17.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1191
17.17.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
17.17.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
17.17.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
17.18 fix balance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
17.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1191
17.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1192
17.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1192
17.18.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1196
17.18.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.18.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.18.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.19 fix bocs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1197
17.19.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1198
17.19.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1198
17.19.6 Further information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199

xxix
 17.20 fix bond/break command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
17.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
17.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
17.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1199
17.20.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1200
17.20.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.20.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.20.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.21 fix bond/create command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.22 fix bond/create/angle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1201
17.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
17.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1202
17.22.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1204
17.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1204
17.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1204
17.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1204
17.23 fix bond/react command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
17.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1205
17.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
17.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1206
17.23.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1213
17.23.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
17.23.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
17.23.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
17.24 fix bond/swap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
17.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1213
17.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1214
17.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1214
17.24.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1216
17.24.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1216
17.24.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217
17.24.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217
17.25 fix box/relax command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217
17.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217
17.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1217
17.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1218
17.25.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1221
17.25.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1221
17.25.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.25.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.26 fix brownian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.27 fix brownian/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.28 fix brownian/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.28.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1222
17.28.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1223
17.28.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1223
17.28.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1225
17.28.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
17.28.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
17.28.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
17.29 fix charge/regulation command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
17.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1225
17.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226

xxx
 17.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1226
17.29.4 Output . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1228
17.29.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
17.29.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
17.29.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
17.30 fix cmap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
17.30.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1229
17.30.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
17.30.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1230
17.30.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1231
17.30.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
17.30.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
17.30.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1231
17.31 fix colvars command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
17.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
17.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
17.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1232
17.31.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1233
17.31.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1233
17.31.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1233
17.31.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
17.32 fix controller command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
17.32.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
17.32.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1234
17.32.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1235
17.32.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1236
17.32.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.32.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.32.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.33 fix damping/cundall command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1237
17.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1238
17.33.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1238
17.33.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.33.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.33.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.33.8 References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.34 fix deform command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1239
17.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241
17.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241
17.34.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1246
17.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1246
17.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1247
17.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1247
17.35 fix deposit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1247
17.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1247
17.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1248
17.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1248
17.35.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1250
17.35.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.35.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.35.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251

xxxi
 17.36 fix dpd/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1251
17.36.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1252
17.36.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1252
17.36.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1252
17.37 fix edpd/source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
17.38 fix tdpd/source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
17.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
17.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
17.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1253
17.38.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1254
17.38.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
17.38.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
17.38.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
17.39 fix drag command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
17.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1254
17.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.39.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1255
17.39.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.39.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.39.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.40 fix drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1255
17.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.40.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.40.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.40.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.41 fix drude/transform/direct command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.42 fix drude/transform/inverse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1256
17.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1257
17.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1257
17.42.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1259
17.42.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
17.42.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
17.42.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
17.43 fix dt/reset command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
17.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1259
17.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1260
17.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1260
17.43.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1260
17.43.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.43.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.43.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.44 fix efield command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.44.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.44.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1261
17.44.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1262
17.44.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1263
17.44.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1263

xxxii
 17.44.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1263
17.44.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1263
17.45 fix ehex command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1263
17.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1263
17.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
17.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1264
17.45.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1266
17.45.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.45.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.45.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.46 fix electrode/conp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.47 fix electrode/conq command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.48 fix electrode/thermo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.48.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1266
17.48.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1267
17.48.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1267
17.49 fix electron/stopping command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
17.50 fix electron/stopping/fit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
17.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1269
17.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
17.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1270
17.50.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1271
17.50.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
17.50.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
17.51 fix enforce2d command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
17.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
17.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1272
17.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.51.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1273
17.51.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.51.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.51.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.52 fix eos/cv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1273
17.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.52.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.52.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.52.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.53 fix eos/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1274
17.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
17.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1275
17.53.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
17.53.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
17.53.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
17.54 fix eos/table/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
17.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1276
17.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
17.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1277
17.54.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
17.54.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
17.54.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
17.55 fix evaporate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279

xxxiii
 17.55.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1279
17.55.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
17.55.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
17.55.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1280
17.55.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1280
17.55.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.55.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.56 fix external command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1281
17.56.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1283
17.56.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
17.56.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
17.56.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1283
17.57 fix ffl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
17.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
17.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
17.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1284
17.57.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1285
17.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
17.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
17.58 fix filter/corotate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
17.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1285
17.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
17.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
17.58.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1286
17.58.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
17.58.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
17.58.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1286
17.59 fix flow/gauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
17.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
17.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
17.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1287
17.59.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1288
17.59.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.59.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.59.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.60 fix freeze command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.60.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.60.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.60.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1289
17.60.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1290
17.60.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
17.60.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
17.60.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
17.61 fix gcmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
17.61.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1290
17.61.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1291
17.61.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1292
17.61.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1295
17.61.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
17.61.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296
17.61.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1296

xxxiv
17.62 fix gld command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
17.62.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
17.62.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
17.62.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1297
17.62.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1298
17.62.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
17.62.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
17.62.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
17.63 fix gle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
17.63.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1299
17.63.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1300
17.63.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1300
17.63.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1301
17.63.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
17.63.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
17.64 fix gravity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1301
17.64.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1302
17.64.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1302
17.64.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1302
17.64.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1303
17.64.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
17.64.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1303
17.64.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
17.65 fix grem command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
17.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
17.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
17.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1304
17.65.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1305
17.65.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
17.65.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
17.65.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
17.66 fix halt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
17.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1305
17.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
17.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1306
17.66.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1308
17.66.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.66.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.66.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.67 fix heat command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1308
17.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1309
17.67.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1310
17.67.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.67.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.67.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.68 fix hyper/global command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1310
17.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1311
17.68.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1313
17.68.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
17.68.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314

xxxv
 17.68.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
17.69 fix hyper/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
17.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1314
17.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1315
17.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1315
17.69.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1318
17.69.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
17.69.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
17.69.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
17.70 fix imd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
17.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1321
17.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
17.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1322
17.70.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1323
17.70.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1323
17.70.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1323
17.70.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1323
17.71 fix indent command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1323
17.71.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1323
17.71.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
17.71.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1324
17.71.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1326
17.71.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
17.71.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
17.71.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
17.72 fix ipi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
17.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1326
17.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
17.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
17.72.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1327
17.72.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1327
17.72.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
17.73 fix langevin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
17.73.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1328
17.73.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
17.73.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1329
17.73.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1331
17.73.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1332
17.73.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1332
17.73.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1332
17.74 fix langevin/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1332
17.74.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1332
17.74.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1333
17.74.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1333
17.74.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1336
17.74.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
17.74.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
17.74.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
17.75 fix langevin/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
17.75.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1336
17.75.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1337
17.75.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1337
17.75.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1337
17.75.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338

xxxvi
 17.75.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.75.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.76 fix langevin/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1338
17.76.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1339
17.76.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1339
17.76.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1339
17.76.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1339
17.77 fix latte command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
17.77.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
17.77.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
17.77.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1340
17.77.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1341
17.77.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1341
17.77.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1342
17.77.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1342
17.78 fix lb/fluid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1342
17.78.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1342
17.78.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1344
17.78.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1344
17.78.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1347
17.78.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347
17.78.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
17.78.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
17.79 fix lb/momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
17.79.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
17.79.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1348
17.79.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.79.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1349
17.79.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.79.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.79.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.80 fix lb/viscous command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1349
17.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
17.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
17.80.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1350
17.80.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
17.80.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1350
17.80.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81 fix lineforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1351
17.81.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1351
17.81.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
17.81.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
17.82 fix manifoldforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
17.82.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
17.82.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352
17.82.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1352

xxxvii
 17.82.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1352
17.82.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.82.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.83 fix mdi/aimd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1353
17.83.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
17.83.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
17.83.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
17.84 fix meso/move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
17.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1354
17.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1355
17.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1355
17.84.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1357
17.84.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
17.84.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1357
17.84.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1358
17.85 fix_modify AtC commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1358
17.85.1 fix_modify AtC add_molecule command . . . . . . . . . . . . . . . . . . . . . . . . . . 1358
17.85.2 fix_modify AtC add_species command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1359
17.85.3 fix_modify AtC atom_element_map command . . . . . . . . . . . . . . . . . . . . . . 1360
17.85.4 fix_modify AtC atom_weight command . . . . . . . . . . . . . . . . . . . . . . . . . . 1361
17.85.5 fix_modify AtC atomic_charge command . . . . . . . . . . . . . . . . . . . . . . . . . 1362
17.85.6 fix_modify AtC boundary_dynamics command . . . . . . . . . . . . . . . . . . . . . . 1362
17.85.7 fix_modify AtC boundary_faceset command . . . . . . . . . . . . . . . . . . . . . . . . 1363
17.85.8 fix_modify AtC boundary type command . . . . . . . . . . . . . . . . . . . . . . . . . 1364
17.85.9 fix_modify AtC consistent_fe_initialization command . . . . . . . . . . . . . . . . . . . 1365
17.85.10 fix_modify AtC control localized_lambda command . . . . . . . . . . . . . . . . . . . 1366
17.85.11 fix_modify AtC control momentum command . . . . . . . . . . . . . . . . . . . . . . . 1366
17.85.12 fix_modify AtC control thermal command . . . . . . . . . . . . . . . . . . . . . . . . . 1368
17.85.13 fix_modify AtC decomposition command . . . . . . . . . . . . . . . . . . . . . . . . . 1369
17.85.14 fix_modify AtC extrinsic electron_integration command . . . . . . . . . . . . . . . . . 1370
17.85.15 fix_modify AtC equilibrium_start command . . . . . . . . . . . . . . . . . . . . . . . . 1371
17.85.16 fix_modify AtC extrinsic exchange command . . . . . . . . . . . . . . . . . . . . . . . 1372
17.85.17 fix_modify AtC fe_md_boundary command . . . . . . . . . . . . . . . . . . . . . . . . 1373
17.85.18 fix_modify AtC filter scale command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.85.19 fix_modify AtC filter type command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1374
17.85.20 fix_modify AtC fix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1375
17.85.21 fix_modify AtC fix_flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1376
17.85.22 fix_modify AtC computes command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1377
17.85.23 fix_modify AtC fields command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1378
17.85.24 fix_modify AtC gradients command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1380
17.85.25 fix_modify AtC kernel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1381
17.85.26 fix_modify AtC on_the_fly command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1382
17.85.27 fix_modify AtC rates command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1383
17.85.28 fix_modify AtC initial command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1385
17.85.29 fix_modify AtC internal_element_set command . . . . . . . . . . . . . . . . . . . . . . 1385
17.85.30 fix_modify AtC internal_quadrature command . . . . . . . . . . . . . . . . . . . . . . . 1386
17.85.31 fix_modify AtC kernel_bandwidth command . . . . . . . . . . . . . . . . . . . . . . . 1387
17.85.32 fix_modify AtC control lumped_lambda_solve command . . . . . . . . . . . . . . . . . 1388
17.85.33 fix_modify AtC control mask_direction command . . . . . . . . . . . . . . . . . . . . . 1389
17.85.34 fix_modify AtC mass_matrix command . . . . . . . . . . . . . . . . . . . . . . . . . . 1389
17.85.35 fix_modify AtC material command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1390

xxxviii
 17.85.36 fix_modify AtC mesh add_to_nodeset command . . . . . . . . . . . . . . . . . . . . . 1391
17.85.37 fix_modify AtC mesh create command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1392
17.85.38 fix_modify AtC mesh create_elementset command . . . . . . . . . . . . . . . . . . . . 1393
17.85.39 fix_modify AtC mesh create_faceset box command . . . . . . . . . . . . . . . . . . . . 1394
17.85.40 fix_modify AtC mesh create_faceset plane command . . . . . . . . . . . . . . . . . . . 1395
17.85.41 fix_modify AtC mesh create_nodeset command . . . . . . . . . . . . . . . . . . . . . . 1396
17.85.42 fix_modify AtC mesh delete_elements command . . . . . . . . . . . . . . . . . . . . . 1396
17.85.43 fix_modify AtC mesh nodeset_to_elementset command . . . . . . . . . . . . . . . . . . 1397
17.85.44 fix_modify AtC mesh output command . . . . . . . . . . . . . . . . . . . . . . . . . . 1398
17.85.45 fix_modify AtC mesh quadrature command . . . . . . . . . . . . . . . . . . . . . . . . 1399
17.85.46 fix_modify AtC mesh read command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1400
17.85.47 fix_modify AtC mesh write command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.85.48 fix_modify AtC output command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1401
17.85.49 fix_modify AtC output boundary_integral command . . . . . . . . . . . . . . . . . . . 1402
17.85.50 fix_modify AtC output contour_integral command . . . . . . . . . . . . . . . . . . . . 1403
17.85.51 fix_modify AtC output nodeset command . . . . . . . . . . . . . . . . . . . . . . . . . 1404
17.85.52 fix_modify AtC output volume_integral command . . . . . . . . . . . . . . . . . . . . . 1405
17.85.53 fix_modify AtC pair_interactions command . . . . . . . . . . . . . . . . . . . . . . . . 1406
17.85.54 fix_modify AtC bond_interactions command . . . . . . . . . . . . . . . . . . . . . . . 1406
17.85.55 fix_modify AtC poisson_solver command . . . . . . . . . . . . . . . . . . . . . . . . . 1407
17.85.56 fix_modify AtC read_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.85.57 fix_modify AtC remove_molecule command . . . . . . . . . . . . . . . . . . . . . . . . 1408
17.85.58 fix_modify AtC remove_source command . . . . . . . . . . . . . . . . . . . . . . . . . 1409
17.85.59 fix_modify AtC remove_species command . . . . . . . . . . . . . . . . . . . . . . . . . 1410
17.85.60 fix_modify AtC reset_atomic_reference_positions command . . . . . . . . . . . . . . . 1411
17.85.61 fix_modify AtC reset_time command . . . . . . . . . . . . . . . . . . . . . . . . . . . 1412
17.85.62 fix_modify AtC sample_frequency command . . . . . . . . . . . . . . . . . . . . . . . 1412
17.85.63 fix_modify AtC set reference_potential_energy command . . . . . . . . . . . . . . . . . 1413
17.85.64 fix_modify AtC source command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1414
17.85.65 fix_modify AtC source_integration command . . . . . . . . . . . . . . . . . . . . . . . 1415
17.85.66 fix_modify AtC temperature_definition command . . . . . . . . . . . . . . . . . . . . . 1416
17.85.67 fix_modify AtC filter command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1416
17.85.68 fix_modify AtC time_integration command . . . . . . . . . . . . . . . . . . . . . . . . 1417
17.85.69 fix_modify AtC track_displacement command . . . . . . . . . . . . . . . . . . . . . . . 1418
17.85.70 fix_modify AtC unfix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1419
17.85.71 fix_modify AtC unfix_flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1420
17.85.72 fix_modify AtC write_atom_weights command . . . . . . . . . . . . . . . . . . . . . . 1421
17.85.73 fix_modify AtC write_restart command . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.86 fix mol/swap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.86.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1422
17.86.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.86.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1423
17.86.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1424
17.86.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.86.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.86.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.87 fix momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.88 fix momentum/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1425
17.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1426
17.88.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1426
17.88.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.88.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427

xxxix
 17.88.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.89 fix move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1427
17.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1428
17.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1428
17.89.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1430
17.89.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.89.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.89.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.90 fix mscg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1430
17.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1431
17.90.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.90.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.90.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.91 fix msst command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432
17.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1433
17.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1433
17.91.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1434
17.91.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.91.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.91.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.92 fix mvv/dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.93 fix mvv/edpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.94 fix mvv/tdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1435
17.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1436
17.94.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1437
17.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.95 fix neb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1437
17.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1438
17.95.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1440
17.95.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.95.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.95.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.96 fix neb/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1440
17.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.96.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1441
17.96.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.96.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.96.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1441
17.97 fix nvt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.98 fix npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.99 fix nph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442
17.99.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1442

xl
 17.99.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.99.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1443
17.99.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1449
17.99.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1450
17.99.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1450
17.99.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1450
17.100 fix nvt/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.101 fix npt/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.102 fix nph/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.102.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.102.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1451
17.102.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.102.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1452
17.102.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1452
17.102.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.102.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.103 fix nvt/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.104 fix npt/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.104.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1453
17.104.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.104.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1454
17.104.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1456
17.104.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.104.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.104.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1456
17.105 fix nph/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.105.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.105.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.105.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1457
17.105.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1458
17.105.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1458
17.105.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.105.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.106 fix nph/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.106.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.106.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.106.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1459
17.106.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1460
17.106.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.106.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.106.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.107 fix nph/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.107.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.107.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1461
17.107.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1462
17.107.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1463
17.107.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.107.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.107.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.108 fix nphug command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.108.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1463
17.108.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.108.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1464
17.108.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1466

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 17.108.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.108.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.108.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1466
17.109 fix npt/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.109.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.109.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.109.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1467
17.109.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1468
17.109.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.109.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.109.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.110 fix npt/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.110.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.110.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.110.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1469
17.110.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1471
17.110.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.110.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.110.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.111 fix npt/cauchy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.111.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1471
17.111.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1472
17.111.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1472
17.111.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1477
17.111.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1478
17.111.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.111.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.112 fix npt/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.112.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1479
17.112.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.112.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1480
17.112.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1481
17.112.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1481
17.112.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.112.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.113 fix numdiff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.113.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.113.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.113.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1482
17.113.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1483
17.113.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1483
17.113.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1483
17.113.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1483
17.114 fix numdiff/virial command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.114.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.114.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.114.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1484
17.114.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1485
17.114.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.114.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.114.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.115 fix nve command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.115.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1485
17.115.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486

xlii
 17.115.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.115.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1486
17.115.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.115.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1486
17.115.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.116 fix nve/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.116.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.116.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.116.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1487
17.116.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1487
17.116.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.116.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.116.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.117 fix nve/asphere/noforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.117.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.117.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.117.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1488
17.117.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1489
17.117.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.117.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.117.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.118 fix nve/awpmd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.118.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.118.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1489
17.118.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.118.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1490
17.118.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.118.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.118.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.119 fix nve/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.119.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1490
17.119.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.119.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.119.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1491
17.119.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.119.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.119.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.120 fix nve/bpm/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.120.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1491
17.120.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.120.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.120.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1492
17.120.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.120.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1492
17.120.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121 fix nve/dot command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1493
17.121.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.122 fix nve/dotc/langevin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.122.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494

xliii
 17.122.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.122.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1494
17.122.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.122.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.122.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.123 fix nve/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.123.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.123.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.123.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1496
17.123.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1497
17.123.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.123.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.123.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.124 fix nve/limit command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.124.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.124.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.124.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1497
17.124.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1498
17.124.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.124.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.124.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.125 fix nve/line command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.125.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1498
17.125.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.125.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.125.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1499
17.125.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.125.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.125.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.126 fix nve/manifold/rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.126.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1499
17.126.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1500
17.126.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1500
17.126.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1500
17.126.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1500
17.126.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.126.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.127 fix nve/noforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.127.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.127.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.127.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1501
17.127.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1501
17.127.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.127.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.127.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.128 fix nve/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.128.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.128.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1502
17.128.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1503
17.128.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1503
17.128.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1503
17.128.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.128.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.129 fix nve/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504

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 17.129.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.129.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.129.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1504
17.129.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.129.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.129.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1505
17.130 fix nve/tri command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1506
17.130.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1506
17.130.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131 fix nvk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1507
17.131.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1507
17.131.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.131.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.132 fix nvt/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.132.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.132.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.132.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1508
17.132.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1509
17.132.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.132.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.132.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.133 fix nvt/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.133.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.133.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.133.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1510
17.133.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1511
17.133.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.133.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.133.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.134 fix nvt/manifold/rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.134.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1512
17.134.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.134.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.134.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1513
17.134.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.134.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.135 fix nvt/sllod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1513
17.135.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.135.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.135.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1514
17.135.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1515
17.135.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.135.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.135.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.136 fix nvt/sllod/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516

xlv
 17.136.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.136.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.136.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516
17.136.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1517
17.136.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.136.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.136.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.137 fix nvt/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.137.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1517
17.137.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.137.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518
17.137.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1519
17.137.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.137.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1519
17.137.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.138 fix oneway command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.138.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.138.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.138.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1520
17.138.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1520
17.138.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.138.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.138.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.139 fix orient/fcc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.140 fix orient/bcc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.140.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.140.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1521
17.140.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1522
17.140.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1523
17.140.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1523
17.140.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.140.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.141 fix orient/eco command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1524
17.141.1 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.141.2 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1525
17.141.3 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1526
17.141.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.141.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.141.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1526
17.142 fix pafi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.142.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.142.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.142.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1527
17.142.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1528
17.142.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.142.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.143 fix phonon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.143.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1528
17.143.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.143.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1529
17.143.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1530
17.143.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1530
17.143.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.143.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531

xlvi
17.144 fix pimd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.144.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.144.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1531
17.144.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1532
17.144.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1534
17.144.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.144.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1534
17.145 fix planeforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1535
17.145.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.145.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1535
17.146 fix plumed command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1536
17.146.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1536
17.146.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1536
17.146.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1536
17.146.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1537
17.146.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1537
17.146.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1537
17.146.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1537
17.147 fix poems command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1537
17.147.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1537
17.147.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1538
17.147.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1538
17.147.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1539
17.147.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.147.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.147.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.148 fix polarize/bem/gmres command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.149 fix polarize/bem/icc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.150 fix polarize/functional command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.150.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1539
17.150.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.150.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1540
17.150.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1541
17.150.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1541
17.150.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.150.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.151 fix pour command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.151.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1542
17.151.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.151.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1543
17.151.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1545
17.151.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.151.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1545
17.151.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1546
17.152 fix precession/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1546
17.152.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1546
17.152.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1546
17.152.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1546
17.152.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1548

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 17.152.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.152.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.152.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1548
17.153 fix press/berendsen command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549
17.153.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549
17.153.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549
17.153.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1549
17.153.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1551
17.153.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.153.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1551
17.153.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.154 fix print command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.154.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.154.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.154.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1552
17.154.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1553
17.154.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.154.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1553
17.154.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.155 fix propel/self command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.155.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.155.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.155.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1554
17.155.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1555
17.155.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1555
17.155.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.155.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.156 fix property/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.156.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.156.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1556
17.156.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1557
17.156.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1560
17.156.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.156.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.156.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.157 fix python/invoke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.157.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1560
17.157.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1561
17.157.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1561
17.157.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1561
17.157.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.158 fix python/move command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.158.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.158.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.158.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1562
17.158.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1563
17.158.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.158.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.158.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.159 fix qbmsst command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.159.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1563
17.159.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1564
17.159.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1565
17.159.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1566

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 17.159.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.159.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.159.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.160 fix qeq/point command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.161 fix qeq/shielded command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.162 fix qeq/slater command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.163 fix qeq/dynamic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.164 fix qeq/fire command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.164.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1567
17.164.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.164.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1568
17.164.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1570
17.164.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1570
17.164.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1570
17.164.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.165 fix qeq/comb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.165.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.165.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.165.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1571
17.165.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1572
17.165.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1572
17.165.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.165.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.166 fix qeq/reaxff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.166.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.166.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1573
17.166.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1574
17.166.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1574
17.166.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.166.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.166.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.167 fix qmmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.167.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1575
17.167.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.167.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.167.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1576
17.167.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.167.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.167.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1576
17.168 fix qtb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.168.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.168.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.168.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1577
17.168.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1578
17.168.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.168.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.168.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.169 fix reaxff/bonds command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.169.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.169.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1579
17.169.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1580
17.169.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1580
17.169.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.169.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581

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 17.169.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.170 fix reaxff/species command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.170.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1581
17.170.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1582
17.170.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1582
17.170.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1583
17.170.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.170.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1583
17.170.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.171 fix recenter command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.171.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.171.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.171.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1584
17.171.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1585
17.171.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1585
17.171.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1585
17.171.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.172 fix restrain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.172.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.172.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1586
17.172.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1587
17.172.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1589
17.172.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.172.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.172.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1589
17.173 fix rhok command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.173.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.173.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.173.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1590
17.173.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1590
17.173.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.173.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.173.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.174 fix rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.175 fix rigid/nve command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.176 fix rigid/nvt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.177 fix rigid/npt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.178 fix rigid/nph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591
17.179 fix rigid/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.180 fix rigid/nve/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.181 fix rigid/nvt/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.182 fix rigid/npt/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.183 fix rigid/nph/small command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.183.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1592
17.183.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1593
17.183.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1594
17.183.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1601
17.183.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
17.183.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
17.183.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1602
17.184 fix rigid/meso command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
17.184.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
17.184.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603
17.184.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1603

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 17.184.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1606
17.184.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
17.184.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
17.184.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
17.185 fix rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
17.185.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1607
17.185.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1608
17.185.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1608
17.185.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
17.185.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
17.185.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
17.186 fix saed/vtk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
17.186.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1610
17.186.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1611
17.186.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1611
17.186.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1613
17.186.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.186.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.186.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.187 fix setforce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.188 fix setforce/spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.188.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1613
17.188.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
17.188.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1614
17.188.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1615
17.188.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.188.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.188.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.189 fix shake command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.190 fix rattle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.190.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1615
17.190.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
17.190.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1616
17.190.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1618
17.190.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
17.190.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
17.190.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1618
17.191 fix shardlow command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
17.191.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
17.191.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
17.191.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1619
17.191.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1620
17.191.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1620
17.191.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1620
17.192 fix smd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1620
17.192.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1620
17.192.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
17.192.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1621
17.192.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1622
17.192.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1622
17.192.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1622
17.192.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1622
17.193 fix smd/adjust_dt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1623
17.193.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1623

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 17.193.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1623
17.193.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1623
17.193.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1623
17.193.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1623
17.193.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.193.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.194 fix smd/integrate_tlsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.194.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.194.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.194.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1624
17.194.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1624
17.194.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.194.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.194.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.195 fix smd/integrate_ulsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.195.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.195.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.195.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1625
17.195.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1626
17.195.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
17.195.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
17.195.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
17.196 fix smd/move_tri_surf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
17.196.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1626
17.196.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
17.196.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
17.196.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1627
17.196.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
17.196.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
17.196.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1627
17.197 fix smd/setvel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
17.197.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
17.197.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
17.197.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1628
17.197.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1629
17.197.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.197.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.197.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.198 fix smd/wall_surface command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.198.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.198.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1629
17.198.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.198.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1630
17.198.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.198.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.198.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.199 fix sph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.199.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1630
17.199.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.199.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.199.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1631
17.199.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.199.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.199.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631

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17.200 fix sph/stationary command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.200.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1631
17.200.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.200.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.200.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1632
17.200.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.200.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.200.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.201 fix spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.201.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1632
17.201.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1633
17.201.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1633
17.201.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1634
17.201.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
17.201.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
17.201.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
17.202 fix spring/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
17.202.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1634
17.202.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1635
17.202.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1635
17.202.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1635
17.202.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.202.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.202.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.203 fix spring/rg command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.203.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.203.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.203.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1636
17.203.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1637
17.203.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
17.203.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
17.203.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
17.204 fix spring/self command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
17.204.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1637
17.204.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1638
17.204.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1638
17.204.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1638
17.204.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1638
17.204.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
17.204.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
17.205 fix srd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
17.205.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1639
17.205.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1640
17.205.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1640
17.205.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1643
17.205.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.205.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.205.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.206 fix store/force command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.206.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.206.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.206.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1644
17.206.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1645
17.206.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645

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 17.206.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645
17.206.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645
17.207 fix store/state command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645
17.207.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1645
17.207.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1646
17.207.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1646
17.207.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1647
17.207.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
17.207.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
17.207.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
17.208 fix temp/berendsen command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
17.208.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1647
17.208.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
17.208.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1648
17.208.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1649
17.208.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1649
17.208.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1649
17.208.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.209 fix temp/csvr command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.210 fix temp/csld command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.210.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.210.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.210.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1650
17.210.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1652
17.210.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1652
17.210.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1652
17.210.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1652
17.211 fix temp/rescale command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1653
17.211.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1653
17.211.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1653
17.211.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1653
17.211.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1654
17.211.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.211.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.211.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.212 fix temp/rescale/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.212.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.212.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.212.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1655
17.212.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1656
17.212.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1656
17.212.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1656
17.212.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1656
17.213 fix tfmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1656
17.213.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1656
17.213.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
17.213.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1657
17.213.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1658
17.213.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
17.213.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
17.213.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
17.214 fix tgnvt/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
17.215 fix tgnpt/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658
17.215.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1658

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 17.215.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1659
17.215.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1660
17.215.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1661
17.215.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1662
17.215.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1662
17.215.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
17.216 fix thermal/conductivity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
17.216.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
17.216.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
17.216.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1663
17.216.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1664
17.216.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
17.216.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
17.216.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
17.217 fix ti/spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
17.217.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1665
17.217.2 Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
17.217.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1666
17.217.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1667
17.217.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
17.217.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
17.217.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1667
17.218 fix tmd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
17.218.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
17.218.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
17.218.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1668
17.218.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1669
17.218.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
17.218.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
17.218.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1669
17.219 fix ttm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
17.220 fix ttm/grid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
17.221 fix ttm/mod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
17.221.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1670
17.221.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1671
17.221.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1671
17.221.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1674
17.221.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1674
17.221.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.221.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.222 fix tune/kspace command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.222.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.222.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.222.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675
17.222.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
17.222.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
17.222.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
17.223 fix vector command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
17.223.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1676
17.223.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1677
17.223.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1677
17.223.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1678
17.223.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1678
17.223.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1678

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 17.223.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1679
17.224 fix viscosity command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1679
17.224.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1679
17.224.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1679
17.224.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1679
17.224.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1680
17.224.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
17.224.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
17.224.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
17.225 fix viscous command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
17.225.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1681
17.225.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1682
17.225.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1682
17.225.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1682
17.225.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.225.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.225.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.226 fix viscous/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.226.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.226.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.226.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1683
17.226.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1684
17.226.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
17.226.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
17.226.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1684
17.227 fix wall/lj93 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.228 fix wall/lj126 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.229 fix wall/lj1043 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.230 fix wall/colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.231 fix wall/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.232 fix wall/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.232.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1685
17.232.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1686
17.232.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1686
17.232.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1689
17.232.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1689
17.232.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
17.232.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
17.233 fix wall/body/polygon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
17.233.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
17.233.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1690
17.233.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
17.233.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1691
17.233.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
17.233.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1691
17.233.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
17.234 fix wall/body/polyhedron command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
17.234.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
17.234.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
17.234.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1692
17.234.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1693
17.234.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
17.234.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
17.234.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693

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17.235 fix wall/ees command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
17.236 fix wall/region/ees command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
17.236.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1693
17.236.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1694
17.236.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1694
17.236.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1695
17.236.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
17.236.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
17.236.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
17.237 fix wall/gran command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
17.237.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1696
17.237.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1697
17.237.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1698
17.237.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1699
17.237.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1699
17.237.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1699
17.237.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1700
17.238 fix wall/gran/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1700
17.238.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1700
17.238.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1700
17.238.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1701
17.238.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1703
17.238.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
17.238.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1703
17.238.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1704
17.239 fix wall/piston command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1704
17.239.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1704
17.239.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1704
17.239.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1704
17.239.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1705
17.239.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
17.239.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
17.239.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1705
17.240 fix wall/reflect command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
17.240.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
17.240.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
17.240.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1706
17.240.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1708
17.240.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1708
17.240.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1708
17.240.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1708
17.241 fix wall/reflect/stochastic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1708
17.241.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1708
17.241.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1709
17.241.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1709
17.241.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
17.241.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
17.241.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
17.242 fix wall/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
17.242.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1710
17.242.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1711
17.242.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1711
17.242.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1712
17.242.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713

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 17.242.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
17.242.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
17.243 fix wall/srd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
17.243.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1713
17.243.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1714
17.243.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1714
17.243.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1715
17.243.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
17.243.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
17.243.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
17.244 fix widom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
17.244.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1716
17.244.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1717
17.244.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1717
17.244.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 1718
17.244.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1719
17.244.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1719
17.244.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1719

18 Computes 1721
18.1 compute ackland/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1721
18.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1721
18.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1721
18.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1721
18.1.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.2 compute adf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1722
18.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1723
18.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1723
18.2.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.3 compute angle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1725
18.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.3.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.3.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.3.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.3.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.4 compute angle/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1726
18.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1727
18.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1727
18.4.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.4.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.4.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.4.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1728
18.5 compute angmom/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1729
18.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1729

lviii
 18.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1729
18.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1729
18.5.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.5.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.5.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.5.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.6 compute ave/sphere/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1730
18.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.6.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1731
18.6.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.6.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.6.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.7 compute basal/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1732
18.7.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.7.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.7.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.7.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.8 compute body/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1733
18.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1734
18.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1734
18.8.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1734
18.8.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.8.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.8.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9 compute bond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1735
18.9.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.9.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.9.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.10 compute bond/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1736
18.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1737
18.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1737
18.10.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1738
18.10.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.10.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.10.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.11 compute born/matrix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1739
18.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1741
18.11.5 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1741
18.12 compute centro/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1742
18.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1742

lix
 18.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1742
18.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1742
18.12.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1743
18.12.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.12.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.12.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.13 compute chunk/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1744
18.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1745
18.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1746
18.13.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1752
18.13.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1752
18.13.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1752
18.13.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1752
18.14 compute chunk/spread/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1753
18.14.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1755
18.14.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.14.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.14.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.15 compute cluster/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.16 compute fragment/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.17 compute aggregate/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1756
18.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1757
18.17.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1757
18.17.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.17.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.17.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.18 compute cna/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1758
18.18.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.18.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.18.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.18.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1759
18.19 compute cnp/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1760
18.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1760
18.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1760
18.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1760
18.19.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.19.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.19.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.19.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.20 compute com command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1761
18.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.20.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.20.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762

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 18.20.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.20.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.21 compute com/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1762
18.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.21.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1763
18.21.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.21.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.21.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22 compute contact/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1764
18.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.23 compute coord/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1765
18.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1766
18.23.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.23.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.23.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.23.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.24 compute damage/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1767
18.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.24.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.24.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.24.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.24.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.25 compute dihedral command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.25.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1768
18.25.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.25.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.25.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.25.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.25.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.25.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.26 compute dihedral/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1769
18.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1770
18.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1770
18.26.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.26.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.26.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.26.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.27 compute dilatation/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.27.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1771
18.27.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.27.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772

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 18.27.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.27.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.27.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.27.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.28 compute dipole command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.28.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1772
18.28.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.28.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.28.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.28.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.28.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.28.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773
18.29 compute dipole/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.29.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.29.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.29.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1774
18.29.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.29.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.29.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.29.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.30 compute displace/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.30.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.30.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1775
18.30.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1776
18.30.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.30.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.30.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.30.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.31 compute dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.31.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1777
18.31.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.31.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.31.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.31.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1778
18.31.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.31.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32 compute dpd/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1779
18.32.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.32.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.32.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.33 compute edpd/temp/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1780
18.33.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.33.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.33.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.33.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.34 compute efield/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.34.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781

lxii
 18.34.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1781
18.34.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.34.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.34.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.34.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.34.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.35 compute entropy/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.35.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1782
18.35.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1783
18.35.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1783
18.35.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.35.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.35.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.35.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.36 compute erotate/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1784
18.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.36.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.36.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.36.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1785
18.36.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37 compute erotate/rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1786
18.37.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.37.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.37.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.38 compute erotate/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.38.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.38.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.38.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787
18.38.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.38.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.38.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.38.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.39 compute erotate/sphere/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1788
18.39.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.39.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.39.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.39.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.40 compute event/displace command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1789
18.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.40.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.40.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.40.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.40.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790

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 18.41 compute fabric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.41.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1790
18.41.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1791
18.41.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1791
18.41.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.41.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.41.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1792
18.41.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.42 compute fep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.42.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.42.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1793
18.42.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1794
18.42.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.42.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.42.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1796
18.42.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.43 compute fep/ta command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.43.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.43.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.43.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1797
18.43.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.43.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.43.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.43.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.44 compute global/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.44.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1798
18.44.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1799
18.44.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1799
18.44.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.44.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.44.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.44.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1801
18.45 compute group/group command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.45.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.45.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.45.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1802
18.45.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1803
18.45.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1803
18.45.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.45.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.46 compute gyration command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.46.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.46.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.46.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1804
18.46.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.46.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.46.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.46.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.47 compute gyration/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.47.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.47.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1805
18.47.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1806
18.47.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1806
18.47.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807

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 18.47.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.47.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.48 compute gyration/shape command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.48.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.48.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.48.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1807
18.48.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.48.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.48.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.48.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.49 compute gyration/shape/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.49.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808
18.49.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1809
18.49.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1809
18.49.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1809
18.49.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.49.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.49.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.50 compute heat/flux command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.50.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.50.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.50.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1810
18.50.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1812
18.50.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1812
18.50.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1812
18.50.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1812
18.51 compute hexorder/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1814
18.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1814
18.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1814
18.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1814
18.51.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.51.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.51.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.51.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.52 compute hma command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1815
18.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1816
18.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1816
18.52.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1817
18.52.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.52.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.52.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.53 compute improper command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1818
18.53.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.53.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.53.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.53.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.54 compute improper/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.54.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.54.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1819
18.54.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1820

lxv
 18.54.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1820
18.54.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1820
18.54.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1820
18.54.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1820
18.55 compute inertia/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.55.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.55.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.55.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1821
18.55.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.55.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.55.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.55.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.56 compute ke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1822
18.56.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.56.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.56.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.56.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.57 compute ke/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1823
18.57.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.57.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.58 compute ke/atom/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.58.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.58.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.58.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1824
18.58.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.58.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.58.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.58.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.59 compute ke/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.59.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1825
18.59.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1826
18.59.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1826
18.59.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1826
18.59.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1826
18.59.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.59.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60 compute ke/rigid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1827
18.60.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.60.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.60.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.61 compute mesont command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.61.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828

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 18.61.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.61.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.61.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1828
18.61.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.61.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.61.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.62 compute mliap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.62.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.62.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.62.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1829
18.62.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.62.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.62.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.62.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.63 compute momentum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.63.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1831
18.63.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.63.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.63.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.63.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.63.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.63.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.64 compute msd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.64.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1832
18.64.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1833
18.64.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1833
18.64.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.64.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.64.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.64.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.65 compute msd/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1834
18.65.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1835
18.65.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.65.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.65.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.66 compute msd/nongauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.66.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.66.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.66.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1836
18.66.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.66.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.66.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.66.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.67 compute nbond/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.67.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.67.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1837
18.67.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.67.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.67.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.67.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.67.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838

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 18.68 compute omega/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.68.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.68.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.68.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1838
18.68.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.68.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.68.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.68.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1839
18.69 compute orientorder/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.69.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.69.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.69.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1840
18.69.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.69.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.69.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.69.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.70 compute pair command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.70.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1842
18.70.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1843
18.70.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1843
18.70.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1843
18.70.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.70.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.70.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.71 compute pair/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.71.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.71.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1844
18.71.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1845
18.71.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.71.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.71.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.71.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.72 compute pe command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1846
18.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.72.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1847
18.72.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.72.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.72.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.73 compute pe/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.73.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.73.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.73.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1848
18.73.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1849
18.73.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1849
18.73.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1849
18.73.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1849
18.74 compute plasticity/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850

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 18.74.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1850
18.74.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.75 compute pressure command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.75.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.75.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.75.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1851
18.75.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.75.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.75.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.75.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.76 compute pressure/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1853
18.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.76.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.76.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.76.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.77 compute property/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.77.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1854
18.77.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1856
18.77.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1856
18.77.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.77.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.77.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.77.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.78 compute property/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.78.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1857
18.78.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.78.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1858
18.78.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.78.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.78.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.78.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.79 compute property/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.79.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1859
18.79.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.79.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1860
18.79.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.79.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.79.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.79.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.80 compute ptm/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1861
18.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1862
18.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1862
18.80.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.80.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.80.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.80.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1863
18.81 compute rdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1864
18.81.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1864
18.81.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1864
18.81.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1864
18.81.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866

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 18.81.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.81.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.81.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.82 compute reduce command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.83 compute reduce/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1866
18.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1867
18.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1867
18.83.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.83.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.83.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.83.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.84 compute reduce/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1869
18.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1870
18.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1870
18.84.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.84.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.84.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.84.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.85 compute rigid/local command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.85.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1872
18.85.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1873
18.85.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1873
18.85.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1874
18.85.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.85.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.85.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.86 compute saed command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.86.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1875
18.86.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.86.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1876
18.86.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.86.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.86.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.86.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.87 compute slice command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.87.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1878
18.87.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1879
18.87.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1879
18.87.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.87.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.87.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.87.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.88 compute smd/contact/radius command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.88.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.88.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1880
18.88.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.88.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.88.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.88.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.88.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.89 compute smd/damage command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881
18.89.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1881

lxx
 18.89.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.89.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.89.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.89.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.89.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.90 compute smd/hourglass/error command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.90.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1882
18.90.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.90.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.90.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.90.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.90.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.91 compute smd/internal/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1883
18.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.91.4 Output Info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.91.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.91.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.91.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.92 compute smd/plastic/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.92.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1884
18.92.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.92.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.92.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.92.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.92.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.93 compute smd/plastic/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1885
18.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.93.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.93.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.93.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.94 compute smd/rho command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1886
18.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.94.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.95 compute smd/tlsph/defgrad command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1887
18.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.95.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.95.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.95.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.95.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.96 compute smd/tlsph/dt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1888
18.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889

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 18.96.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.96.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.96.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.96.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.97 compute smd/tlsph/num/neighs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.97.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1889
18.97.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.97.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.97.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.97.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.97.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.97.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.98 compute smd/tlsph/shape command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.98.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1890
18.98.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.98.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.98.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.98.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.98.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.98.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.99 compute smd/tlsph/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.99.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1891
18.99.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.99.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.99.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.99.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.99.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.99.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.100 compute smd/tlsph/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.100.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1892
18.100.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.100.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.100.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.100.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.100.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.100.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.101 compute smd/tlsph/stress command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.101.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1893
18.101.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.101.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.101.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.101.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.101.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.101.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.102 compute smd/triangle/vertices command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.102.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1894
18.102.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.102.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.102.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.102.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.102.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.102.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.103 compute smd/ulsph/effm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895
18.103.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1895

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 18.103.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.103.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.103.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.103.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.103.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.103.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.104 compute smd/ulsph/num/neighs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.104.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1896
18.104.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.104.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.104.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.104.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.104.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.104.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.105 compute smd/ulsph/strain command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.105.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1897
18.105.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.105.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.105.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.105.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.105.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.105.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.106 compute smd/ulsph/strain/rate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.106.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1898
18.106.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.106.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.106.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.106.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.106.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.106.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.107 compute smd/ulsph/stress command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.107.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1899
18.107.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.107.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.107.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.107.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.107.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.107.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.108 compute smd/vol command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.108.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1900
18.108.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.108.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.108.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.108.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.108.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.108.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1901
18.109 compute sna/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.110 compute snad/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.111 compute snav/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.112 compute snap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.112.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1902
18.112.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1903
18.112.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1903
18.112.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1906

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 18.112.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.112.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.112.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1907
18.113 compute sph/e/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1908
18.113.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114 compute sph/rho/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1909
18.114.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.114.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115 compute sph/t/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1910
18.115.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.115.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.115.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.116 compute spin command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.116.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.116.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.116.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1911
18.116.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.116.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.116.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.117 compute stress/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.118 compute centroid/stress/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.118.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1912
18.118.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.118.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1913
18.118.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.118.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.118.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1915
18.118.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.119 compute stress/mop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.120 compute stress/mop/profile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.120.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1916
18.120.2 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.120.3 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.120.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1917
18.120.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.120.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.121 compute stress/cartesian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.122 compute stress/cylinder command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.123 compute stress/spherical command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918

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 18.123.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1918
18.123.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.123.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.123.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1919
18.123.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.123.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.123.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.124 compute force/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.125 compute heat/flux/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.126 compute heat/flux/virial/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.127 compute pe/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.128 compute pe/mol/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.129 compute stress/tally command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.129.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1920
18.129.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1921
18.129.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1921
18.129.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1922
18.129.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.129.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.129.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.130 compute tdpd/cc/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.130.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.130.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.130.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1923
18.130.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.130.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.130.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.130.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.131 compute temp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.131.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.131.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1924
18.131.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.131.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1925
18.131.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.131.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.131.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.132 compute temp/asphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.132.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.132.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.132.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1926
18.132.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.132.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.132.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.132.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.133 compute temp/body command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.133.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1928
18.133.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.133.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1929
18.133.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930
18.133.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930
18.133.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930
18.133.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930
18.134 compute temp/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930
18.134.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1930

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 18.134.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1931
18.134.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1931
18.134.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.134.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.134.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.134.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.135 compute temp/com command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.135.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1933
18.135.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1934
18.135.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1934
18.135.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1934
18.135.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.135.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.135.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.136 compute temp/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.136.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.136.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.136.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1935
18.136.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1936
18.136.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1936
18.136.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1936
18.136.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1936
18.137 compute temp/deform command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.137.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.137.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.137.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1937
18.137.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938
18.137.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938
18.137.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938
18.137.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1938
18.138 compute temp/deform/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1939
18.138.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.138.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.139 compute temp/drude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.139.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.139.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.139.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1940
18.139.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.139.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.139.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.139.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.140 compute temp/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.140.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1941
18.140.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1942
18.140.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1942
18.140.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1942
18.140.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.140.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.140.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943

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18.141 compute temp/partial command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.141.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.141.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.141.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1943
18.141.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1944
18.141.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1944
18.141.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1944
18.141.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1944
18.142 compute temp/profile command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.142.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.142.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.142.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1945
18.142.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.142.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.142.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.142.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.143 compute temp/ramp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.143.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1947
18.143.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.143.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1948
18.143.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.143.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.143.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.143.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.144 compute temp/region command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.144.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.144.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.144.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1949
18.144.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.144.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.144.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1950
18.144.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145 compute temp/region/eff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1951
18.145.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.145.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.146 compute temp/rotate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.146.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.146.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.146.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1952
18.146.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.146.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.146.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.146.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.147 compute temp/sphere command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.147.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1953
18.147.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1954
18.147.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1954
18.147.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.147.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955

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 18.147.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.147.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.148 compute temp/uef command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.148.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.148.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1955
18.148.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.148.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.148.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.148.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.149 compute ti command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.149.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1956
18.149.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.149.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1957
18.149.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.149.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.149.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.149.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.150 compute torque/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.150.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.150.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1958
18.150.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1959
18.150.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1959
18.150.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1959
18.150.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.150.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.151 compute vacf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.151.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.151.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.151.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1960
18.151.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.151.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.151.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.151.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.152 compute vcm/chunk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.152.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.152.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.152.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1961
18.152.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.152.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.152.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.152.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.153 compute viscosity/cos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.153.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1962
18.153.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.153.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1963
18.153.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.153.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.153.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.153.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.154 compute voronoi/atom command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.154.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1964
18.154.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
18.154.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1965
18.154.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967

lxxviii
 18.154.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967
18.154.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1967
18.154.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
18.155 compute xrd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
18.155.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
18.155.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968
18.155.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1969
18.155.4 Output info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
18.155.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
18.155.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971
18.155.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1971

19 Pair Styles 1973

19.1 pair_style adp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1973
19.1.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1975
19.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1975
19.2 pair_style agni command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1976
19.2.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1977
19.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1977
19.3 pair_style airebo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.4 pair_style airebo/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.5 pair_style rebo command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1978
19.5.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1980
19.5.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.5.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.5.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.6 pair_style atm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1981
19.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1982
19.6.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1983
19.6.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1983
19.6.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.6.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.7 pair_style awpmd/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1984
19.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1985
19.7.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1985
19.7.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.7.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986

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 19.7.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.8 pair_style beck command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1986
19.8.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1987
19.8.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1987
19.8.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1987
19.8.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1987
19.9 pair_style body/nparticle command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1988
19.9.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1989
19.9.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.9.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.9.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.10 pair_style body/rounded/polygon command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1989
19.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1990
19.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1990
19.10.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1992
19.10.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
19.10.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
19.10.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
19.11 pair_style body/rounded/polyhedron command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
19.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1992
19.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1993
19.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1993
19.11.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 1995
19.11.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.11.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.11.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.12 pair_style bop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1995
19.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1996
19.12.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2000
19.12.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
19.12.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2000
19.12.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.13 pair_style born command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.14 pair_style born/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.15 pair_style born/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.16 pair_style born/coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.17 pair_style born/coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2001
19.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2002
19.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2003
19.17.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2004
19.17.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
19.17.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
19.17.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
19.18 pair_style bpm/spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004

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 19.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2004
19.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
19.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2005
19.18.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2005
19.18.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.18.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.18.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.19 pair_style brownian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.20 pair_style brownian/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2006
19.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
19.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2007
19.20.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2008
19.20.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
19.20.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
19.20.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
19.21 pair_style buck command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
19.22 pair_style buck/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2008
19.23 pair_style buck/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
19.24 pair_style buck/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
19.24.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
19.24.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2009
19.24.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2010
19.24.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2011
19.24.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.24.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.24.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.25 pair_style buck6d/coul/gauss/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.26 pair_style buck6d/coul/gauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.26.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2011
19.26.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
19.26.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2012
19.26.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2013
19.26.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
19.26.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
19.26.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2013
19.27 pair_style buck/long/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
19.27.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
19.27.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
19.27.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2014
19.27.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2015
19.27.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.27.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.27.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.28 pair_style lj/charmm/coul/charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.29 pair_style lj/charmm/coul/charmm/implicit command . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.30 pair_style lj/charmm/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.31 pair_style lj/charmm/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.32 pair_style lj/charmmfsw/coul/charmmfsh command . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.33 pair_style lj/charmmfsw/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.33.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2016
19.33.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2017
19.33.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2018
19.33.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2020

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 19.33.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2020
19.33.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2020
19.33.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2020
19.34 pair_style lj/class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
19.35 pair_style lj/class2/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
19.36 pair_style lj/class2/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
19.36.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
19.36.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2021
19.36.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2022
19.36.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2023
19.36.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
19.36.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
19.36.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
19.37 pair_style colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
19.37.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2023
19.37.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2024
19.37.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2024
19.37.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2026
19.37.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
19.37.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
19.37.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
19.38 pair_style comb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2026
19.39 pair_style comb3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
19.39.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
19.39.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
19.39.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2027
19.39.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2029
19.39.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
19.39.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
19.39.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
19.40 pair_style cosine/squared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
19.40.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2029
19.40.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030
19.40.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030
19.40.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2031
19.40.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
19.40.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
19.40.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2031
19.41 pair_style coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.42 pair_style coul/debye command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.43 pair_style coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.44 pair_style coul/exclude command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.45 pair_style coul/cut/global command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.46 pair_style coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.47 pair_style coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.48 pair_style coul/streitz command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.49 pair_style coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2032
19.50 pair_style tip4p/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
19.51 pair_style tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
19.51.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
19.51.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2033
19.51.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2034
19.51.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2036
19.51.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037

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 19.51.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
19.51.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
19.52 pair_style coul/diel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
19.52.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
19.52.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2037
19.52.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2038
19.52.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2038
19.52.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.52.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.52.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.53 pair_style coul/shield command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.53.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.53.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.53.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2039
19.53.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2040
19.53.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
19.53.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
19.53.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2040
19.54 pair_style coul/slater command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.55 pair_style coul/slater/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.56 pair_style coul/slater/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.56.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.56.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.56.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2041
19.56.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2042
19.56.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
19.56.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
19.56.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
19.57 pair_style coul/tt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
19.57.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042
19.57.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2043
19.57.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2043
19.57.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2044
19.57.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.57.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.57.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.58 pair_style born/coul/dsf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.59 pair_style born/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.60 pair_style born/coul/wolf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.61 pair_style buck/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.62 pair_style coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2044
19.63 pair_style coul/wolf/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
19.64 pair_style lj/cut/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
19.65 pair_style lj/class2/coul/long/cs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
19.65.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
19.65.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2045
19.65.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2046
19.65.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2047
19.65.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2047
19.65.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2047
19.65.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2047
19.66 pair_style coul/cut/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.67 pair_style coul/long/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.68 pair_style lj/cut/coul/cut/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048

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 19.69 pair_style lj/cut/coul/debye/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.70 pair_style lj/cut/coul/long/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.71 pair_style lj/cut/coul/msm/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.72 pair_style lj/long/coul/long/dielectric command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.72.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.72.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2048
19.72.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2049
19.72.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2049
19.72.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2049
19.72.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.72.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.73 pair_style lj/cut/dipole/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.74 pair_style lj/sf/dipole/sf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.75 pair_style lj/cut/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.76 pair_style lj/long/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.76.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2050
19.76.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
19.76.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2051
19.76.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2054
19.76.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.76.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.76.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.77 pair_style dpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.78 pair_style dpd/tstat command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.78.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2055
19.78.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
19.78.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2056
19.78.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2057
19.78.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.78.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.78.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.79 pair_style dpd/ext command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.80 pair_style dpd/ext/tstat command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.80.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2058
19.80.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2059
19.80.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2059
19.80.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
19.80.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
19.81 pair_style dpd/fdt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
19.82 pair_style dpd/fdt/energy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
19.82.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2061
19.82.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
19.82.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2062
19.82.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.82.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.82.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.83 pair_style drip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.83.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.83.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2064
19.83.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2065
19.83.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2066
19.83.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
19.83.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
19.84 pair_style dsmc command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066

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 19.84.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2066
19.84.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
19.84.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2067
19.84.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2068
19.84.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
19.84.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
19.84.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
19.85 pair_style e3b command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
19.85.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2068
19.85.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
19.85.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2069
19.85.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2070
19.85.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2070
19.85.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.85.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.86 pair_style eam command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.87 pair_style eam/alloy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.88 pair_style eam/cd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.89 pair_style eam/cd/old command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.90 pair_style eam/fs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.91 pair_style eam/he command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.91.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2071
19.91.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2072
19.91.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2072
19.91.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2077
19.91.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2077
19.91.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2077
19.91.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2077
19.92 pair_style edip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2078
19.93 pair_style edip/multi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2078
19.93.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2078
19.93.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2078
19.93.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2078
19.93.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2080
19.93.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2080
19.93.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2080
19.93.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2080
19.94 pair_style eff/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2081
19.94.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2081
19.94.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2081
19.94.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2081
19.94.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2084
19.94.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2084
19.94.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2084
19.94.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2085
19.95 pair_style eim command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2085
19.95.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2085
19.95.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2085
19.95.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2085
19.95.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2087
19.95.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2087
19.95.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2087
19.96 pair_style exp6/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2088
19.96.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2088

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 19.96.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2088
19.96.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2088
19.96.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2090
19.96.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2090
19.96.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2090
19.96.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2090
19.97 pair_style extep command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2090
19.97.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2090
19.97.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.97.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.97.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.97.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.97.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.98 pair_style lj/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.99 pair_style lj/cut/coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.100 pair_style lj/cut/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2091
19.101 pair_style lj/cut/tip4p/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.102 pair_style lj/charmm/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.103 pair_style lj/class2/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.104 pair_style lj/class2/coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.105 pair_style lj/class2/coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.106 pair_style coul/cut/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.107 pair_style coul/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.108 pair_style tip4p/long/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.109 pair_style morse/soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.109.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2092
19.109.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2094
19.109.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2095
19.109.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2097
19.109.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2098
19.109.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2098
19.109.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2098
19.110 pair_style gauss command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2098
19.111 pair_style gauss/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2099
19.111.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2099
19.111.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2099
19.111.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2099
19.111.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2100
19.111.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2101
19.111.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2101
19.111.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2101
19.112 pair_style gayberne command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2101
19.112.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2101
19.112.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2102
19.112.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2102
19.112.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2103
19.112.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2104
19.112.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2104
19.112.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2104
19.113 pair_style gran/hooke command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2104
19.114 pair_style gran/hooke/history command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2105
19.115 pair_style gran/hertz/history command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2105
19.115.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2105
19.115.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2105

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 19.115.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2106
19.115.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2108
19.115.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2108
19.115.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2108
19.115.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2108
19.116 pair_style granular command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2109
19.116.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2109
19.116.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2109
19.116.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2109
19.116.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2117
19.116.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2118
19.116.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2118
19.116.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2118
19.116.8 References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2118
19.117 pair_style lj/gromacs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2119
19.118 pair_style lj/gromacs/coul/gromacs command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2119
19.118.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2119
19.118.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2119
19.118.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2120
19.118.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2121
19.118.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.118.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.118.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.119 pair_style gw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.120 pair_style gw/zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.120.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2121
19.120.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2122
19.120.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2122
19.120.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2123
19.120.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2123
19.120.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2123
19.120.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2123
19.121 pair_style harmonic/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2123
19.121.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2123
19.121.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2124
19.121.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2124
19.121.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2124
19.121.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.121.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.121.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.122 pair_style hbond/dreiding/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.123 pair_style hbond/dreiding/morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.123.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.123.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2125
19.123.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2126
19.123.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2128
19.123.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2129
19.123.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2129
19.123.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2129
19.124 pair_style hdnnp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2129
19.124.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2129
19.124.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2130
19.124.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2130
19.124.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2131

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 19.124.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2132
19.125 pair_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2132
19.126 pair_style hybrid/overlay command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2132
19.127 pair_style hybrid/scaled command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2132
19.127.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2132
19.127.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2133
19.127.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2133
19.127.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2138
19.127.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2138
19.127.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2138
19.127.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2138
19.128 pair_style ilp/graphene/hbn command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2139
19.128.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2139
19.128.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2139
19.128.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2139
19.128.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2141
19.128.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2141
19.128.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2141
19.128.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2141
19.129 pair_style ilp/tmd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2141
19.129.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2142
19.129.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2142
19.129.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2142
19.129.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2143
19.129.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2143
19.129.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.129.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.130 pair_style kim command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.130.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.130.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.130.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2144
19.130.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2145
19.130.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2145
19.130.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2145
19.130.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2145
19.131 pair_style kolmogorov/crespi/full command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2146
19.131.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2146
19.131.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2146
19.131.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2146
19.131.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2147
19.131.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2147
19.131.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.131.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.132 pair_style kolmogorov/crespi/z command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.132.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.132.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.132.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2148
19.132.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.132.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.132.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.133 pair_style lcbop command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.133.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.133.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2149
19.133.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2150

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 19.133.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2150
19.133.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2150
19.133.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.133.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.134 pair_style lebedeva/z command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.134.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.134.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.134.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2151
19.134.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2152
19.134.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2152
19.134.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2152
19.135 pair_style line/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2152
19.135.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2152
19.135.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2153
19.135.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2153
19.135.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2154
19.135.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2154
19.135.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2154
19.135.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2154
19.136 pair_style list command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2154
19.136.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2154
19.136.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2155
19.136.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2155
19.136.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2156
19.136.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2156
19.136.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.136.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.137 pair_style lj/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.137.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.137.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.137.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2157
19.137.4 Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2158
19.137.5 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2158
19.137.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.137.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.138 pair_style lj96/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.138.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.138.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.138.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2159
19.138.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2160
19.138.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2160
19.138.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.138.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.139 pair_style lj/cubic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.139.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.139.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.139.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2161
19.139.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2162
19.139.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2162
19.139.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2162
19.139.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.140 pair_style lj/cut/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.141 pair_style lj/cut/coul/debye command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.142 pair_style lj/cut/coul/dsf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163

lxxxix
 19.143 pair_style lj/cut/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.144 pair_style lj/cut/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.145 pair_style lj/cut/coul/wolf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.145.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2163
19.145.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2164
19.145.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2165
19.145.4 Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2166
19.145.5 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2166
19.145.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.145.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.145.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.146 pair_style lj/cut/tip4p/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.147 pair_style lj/cut/tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.147.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2167
19.147.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2168
19.147.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2168
19.147.4 Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169
19.147.5 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2170
19.147.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2170
19.147.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2170
19.147.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2170
19.148 pair_style lj/expand command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2170
19.149 pair_style lj/expand/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2171
19.149.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2171
19.149.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2171
19.149.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2171
19.149.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2172
19.149.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2172
19.149.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2172
19.149.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2172
19.150 pair_style lj/long/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2172
19.151 pair_style lj/long/tip4p/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2173
19.151.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2173
19.151.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2173
19.151.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2174
19.151.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2175
19.151.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.151.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.151.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.152 pair_style lj/relres command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.152.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.152.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.152.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2176
19.152.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2179
19.152.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.152.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.152.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.153 pair_style lj/smooth command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.153.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.153.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2180
19.153.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2181
19.153.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2181
19.153.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182
19.153.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182

xc
 19.153.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182
19.154 pair_style lj/smooth/linear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182
19.154.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182
19.154.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2182
19.154.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2183
19.154.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2183
19.154.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.154.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.154.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.155 pair_style lj/switch3/coulgauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.156 pair_style mm3/switch3/coulgauss/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.156.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.156.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2184
19.156.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2185
19.156.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2186
19.156.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2186
19.156.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2186
19.156.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2186
19.157 pair_style local/density command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2186
19.157.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2186
19.157.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2187
19.157.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2187
19.157.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2189
19.157.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2189
19.157.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.157.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.158 pair_style lubricate command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.159 pair_style lubricate/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.159.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.159.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2190
19.159.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2191
19.159.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2192
19.159.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.159.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.159.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.160 pair_style lubricateU command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.161 pair_style lubricateU/poly command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.161.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2193
19.161.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2194
19.161.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2194
19.161.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2195
19.161.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.161.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.161.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.162 pair_style lj/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.163 pair_style buck/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.164 pair_style lennard/mdf command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.164.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2196
19.164.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2197
19.164.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2197
19.164.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2198
19.164.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.164.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.164.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199

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 19.165 pair_style meam command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.165.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.165.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.165.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2199
19.165.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2204
19.165.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2204
19.165.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2204
19.165.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2204
19.166 pair_style meam/spline command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2205
19.166.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2205
19.166.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2205
19.166.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2205
19.166.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2207
19.166.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.166.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.166.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.167 pair_style meam/sw/spline command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.167.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.167.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2207
19.167.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2208
19.167.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2209
19.167.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2209
19.167.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2209
19.167.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2209
19.168 pair_style mesocnt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2209
19.168.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2209
19.168.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2210
19.168.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2210
19.168.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2211
19.168.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.168.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.168.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.169 pair_style edpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.170 pair_style mdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.171 pair_style mdpd/rhosum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.172 pair_style tdpd command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.172.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2211
19.172.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2212
19.172.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2212
19.172.4 Example scripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2215
19.172.5 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2217
19.172.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2217
19.172.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2217
19.172.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2217
19.173 pair_style mesont/tpm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2218
19.173.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2218
19.173.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2218
19.173.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2218
19.173.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2219
19.173.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2220
19.174 pair_style mgpt command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2220
19.174.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2220
19.174.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2220
19.174.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2221

xcii
 19.174.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2222
19.174.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2222
19.174.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.174.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.175 pair_style mie/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.175.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.175.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.175.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2223
19.175.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2224
19.175.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2224
19.175.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2224
19.175.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2225
19.176 pair_style mliap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2225
19.176.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2225
19.176.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2225
19.176.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2225
19.176.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2227
19.176.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2227
19.176.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2227
19.176.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2228
19.177 pair_style momb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2228
19.177.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2228
19.177.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2228
19.177.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2228
19.177.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.177.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.177.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.178 pair_style morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.179 pair_style morse/smooth/linear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.179.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2229
19.179.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2230
19.179.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2230
19.179.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2231
19.179.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.179.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.179.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.180 pair_style multi/lucy command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.180.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.180.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2231
19.180.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2232
19.180.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2233
19.180.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.180.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.180.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.181 pair_style multi/lucy/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.181.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.181.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2234
19.181.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2235
19.181.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2237
19.181.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2237
19.181.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2237
19.181.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2237
19.182 pair_style nb3b/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2238
19.182.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2238

xciii
 19.182.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2238
19.182.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2238
19.182.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.182.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.182.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.183 pair_style nm/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.184 pair_style nm/cut/split command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.185 pair_style nm/cut/coul/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.186 pair_style nm/cut/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2239
19.186.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2240
19.186.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2240
19.186.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2240
19.186.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2241
19.186.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.186.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.186.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.187 pair_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.187.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.187.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.187.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2242
19.187.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.187.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.187.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.188 pair_style oxdna/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.189 pair_style oxdna/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.190 pair_style oxdna/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.191 pair_style oxdna/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.192 pair_style oxdna/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.192.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2243
19.192.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2244
19.192.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2244
19.192.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2245
19.192.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2245
19.192.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2245
19.193 pair_style oxdna2/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.194 pair_style oxdna2/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.195 pair_style oxdna2/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.196 pair_style oxdna2/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.197 pair_style oxdna2/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.198 pair_style oxdna2/dh command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.198.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2246
19.198.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2247
19.198.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2247
19.198.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2248
19.198.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2248
19.198.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2248
19.199 pair_style oxrna2/excv command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.200 pair_style oxrna2/stk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.201 pair_style oxrna2/hbond command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.202 pair_style oxrna2/xstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.203 pair_style oxrna2/coaxstk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.204 pair_style oxrna2/dh command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.204.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2249
19.204.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2250

xciv
 19.204.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2250
19.204.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2251
19.204.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2251
19.204.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2251
19.205 pair_style pace command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2251
19.205.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2252
19.205.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2252
19.205.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2252
19.205.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2253
19.205.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2253
19.205.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2253
19.205.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2253
19.206 pair_style peri/pmb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.207 pair_style peri/lps command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.208 pair_style peri/ves command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.209 pair_style peri/eps command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.209.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.209.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.209.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2254
19.209.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2256
19.209.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2256
19.209.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2256
19.209.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2257
19.210 pair_style polymorphic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2257
19.210.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2257
19.210.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2257
19.210.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2257
19.210.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2261
19.210.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2261
19.210.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2261
19.211 pair_style python command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262
19.211.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262
19.211.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262
19.211.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2262
19.211.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2266
19.211.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.211.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.211.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.212 pair_style quip command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.212.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.212.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2266
19.212.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2267
19.212.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2267
19.212.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2267
19.212.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213 pair_style rann command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213.4 Potential file syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2268
19.213.5 Formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2272
19.213.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2273
19.213.7 Defaults . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2274
19.214 pair_style reaxff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2274

xcv
 19.214.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2274
19.214.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2274
19.214.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2275
19.214.4 Control file . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2277
19.214.5 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2278
19.214.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279
19.214.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279
19.214.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279
19.215 pair_style resquared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279
19.215.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279
19.215.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2280
19.215.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2280
19.215.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2281
19.215.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2282
19.215.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2282
19.215.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2282
19.216 pair_style saip/metal command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2282
19.216.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2283
19.216.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2283
19.216.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2283
19.216.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2284
19.216.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2284
19.216.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.216.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.217 pair_style lj/sdk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.218 pair_style lj/sdk/coul/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.219 pair_style lj/sdk/coul/msm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.219.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2285
19.219.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2286
19.219.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2286
19.219.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2287
19.219.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2287
19.219.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2287
19.219.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2287
19.220 pair_style sdpd/taitwater/isothermal command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2288
19.220.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2288
19.220.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2288
19.220.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2288
19.220.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2289
19.220.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.220.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.220.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.221 pair_style smatb command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.222 pair_style smatb/single command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.222.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2289
19.222.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2290
19.222.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2290
19.222.4 Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2290
19.222.5 Mixing info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.222.6 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.222.7 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.222.8 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.223 pair_style smd/hertz command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.223.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291

xcvi
 19.223.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.223.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2291
19.223.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2292
19.223.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.223.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.223.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.224 pair_style smd/tlsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.224.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.224.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.224.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2292
19.224.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2293
19.224.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2293
19.224.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2293
19.224.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2293
19.225 pair_style smd/tri_surface command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2293
19.225.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2293
19.225.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.225.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.225.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2294
19.225.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.225.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.225.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.226 pair_style smd/ulsph command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.226.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2294
19.226.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2295
19.226.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2295
19.226.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2295
19.226.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2295
19.226.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.226.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.227 pair_style smtbq command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.227.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.227.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.227.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2296
19.227.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2299
19.227.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.227.6 Citing this work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.228 pair_style snap command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.228.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.228.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.228.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2300
19.228.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2303
19.228.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.228.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.228.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.229 pair_style soft command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.229.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.229.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2304
19.229.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2305
19.229.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2306
19.229.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306
19.229.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306
19.229.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306
19.230 pair_style sph/heatconduction command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306

xcvii
 19.230.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306
19.230.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2306
19.230.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.230.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2307
19.230.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.230.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.230.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.231 pair_style sph/idealgas command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.231.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2307
19.231.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2308
19.231.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2308
19.231.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2308
19.231.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2308
19.231.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2308
19.231.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2309
19.232 pair_style sph/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2309
19.232.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2309
19.232.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2309
19.232.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2309
19.232.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2309
19.232.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.232.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.232.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.233 pair_style sph/rhosum command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.233.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.233.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.233.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2310
19.233.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2311
19.233.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.233.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.233.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.234 pair_style sph/taitwater command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.234.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.234.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.234.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2311
19.234.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2312
19.234.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2312
19.234.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2312
19.234.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2312
19.235 pair_style sph/taitwater/morris command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2312
19.235.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2312
19.235.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2313
19.235.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2313
19.235.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2313
19.235.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2313
19.235.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.235.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.236 pair_style spin/dipole/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.237 pair_style spin/dipole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.237.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.237.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.237.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2314
19.237.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315
19.237.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315

xcviii
 19.237.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315
19.238 pair_style spin/dmi command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315
19.238.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315
19.238.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2315
19.238.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2316
19.238.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2316
19.238.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2316
19.238.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.239 pair_style spin/exchange command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.240 pair_style spin/exchange/biquadratic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.240.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.240.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.240.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2317
19.240.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2319
19.240.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2319
19.240.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2319
19.241 pair_style spin/magelec command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2320
19.241.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2320
19.241.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2320
19.241.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2320
19.241.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2320
19.241.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.241.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.242 pair_style spin/neel command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.242.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.242.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.242.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2321
19.242.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2322
19.242.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2322
19.242.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2322
19.243 pair_style srp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2322
19.243.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2322
19.243.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2323
19.243.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2323
19.243.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2324
19.243.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2324
19.243.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2324
19.243.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.244 pair_style sw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.245 pair_style sw/mod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.245.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.245.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.245.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2325
19.245.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2328
19.245.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2328
19.245.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2328
19.245.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2329
19.246 pair_style sw/angle/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2329
19.246.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2329
19.246.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2329
19.246.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2329
19.246.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2332
19.246.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2332
19.246.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2333

xcix
 19.247 pair_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2333
19.247.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2333
19.247.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2333
19.247.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2333
19.247.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2336
19.247.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2336
19.247.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2336
19.247.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2336
19.248 pair_style table/rx command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2337
19.248.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2337
19.248.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2337
19.248.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2337
19.248.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2339
19.248.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.248.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.248.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.249 pair_style tersoff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.250 pair_style tersoff/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.250.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2340
19.250.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2341
19.250.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2341
19.250.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2344
19.250.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2344
19.250.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.250.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.251 pair_style tersoff/mod command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.252 pair_style tersoff/mod/c command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.252.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.252.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2345
19.252.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2346
19.252.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2348
19.252.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2348
19.252.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2348
19.252.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2348
19.253 pair_style tersoff/zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2349
19.253.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2349
19.253.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2349
19.253.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2349
19.253.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2353
19.253.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2353
19.253.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2353
19.253.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2353
19.254 pair_style thole command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2354
19.255 pair_style lj/cut/thole/long command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2354
19.255.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2354
19.255.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2354
19.255.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2354
19.255.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2356
19.255.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2356
19.255.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2356
19.255.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2356
19.256 pair_style threebody/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2356
19.256.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2356
19.256.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2357

c
 19.256.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2357
19.256.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2359
19.256.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2360
19.256.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2360
19.257 pair_style tracker command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2360
19.257.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2360
19.257.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2361
19.257.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2361
19.257.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2362
19.257.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2362
19.257.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2362
19.257.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2362
19.258 pair_style tri/lj command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2362
19.258.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2362
19.258.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2363
19.258.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2363
19.258.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2364
19.258.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.258.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.258.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.259 pair_style ufm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.259.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.259.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2364
19.259.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2365
19.259.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2366
19.259.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2366
19.259.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2366
19.259.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2366
19.260 pair_style vashishta command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2366
19.261 pair_style vashishta/table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2366
19.261.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2367
19.261.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2367
19.261.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2367
19.261.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2369
19.261.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.261.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.261.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.262 pair_style wf/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.262.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.262.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.262.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2370
19.262.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.262.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.263 pair_style yukawa command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.263.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.263.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.263.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2372
19.263.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2373
19.263.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2373
19.263.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2373
19.263.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2373
19.264 pair_style yukawa/colloid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2374
19.264.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2374
19.264.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2374

ci
 19.264.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2374
19.264.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2375
19.264.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2375
19.264.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.264.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.265 pair_style zbl command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.265.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.265.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.265.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2376
19.265.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2377
19.265.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.265.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.265.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.266 pair_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.266.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.266.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.266.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2378
19.266.4 Mixing, shift, table, tail correction, restart, rRESPA info . . . . . . . . . . . . . . . . . 2379
19.266.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2379
19.266.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2379
19.266.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2379

20 Bond Styles 2381

20.1 bond_style bpm/rotational command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2381
20.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2381
20.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2381
20.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2382
20.1.4 Restart and other info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2383
20.1.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2384
20.1.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2384
20.1.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2384
20.2 bond_style bpm/spring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2384
20.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2384
20.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2385
20.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2385
20.2.4 Restart and other info . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2386
20.2.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2386
20.2.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.2.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.3 bond_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2387
20.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.4 bond_style fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.5 bond_style fene/nm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2388
20.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2389
20.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2389
20.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390
20.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390
20.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390

cii
20.6 bond_style fene/expand command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390
20.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390
20.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2390
20.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2391
20.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2391
20.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.7 bond_style gaussian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2392
20.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.8 bond_style gromos command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2393
20.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.9 bond_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2394
20.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2395
20.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2395
20.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2395
20.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2395
20.10 bond_style harmonic/shift command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2395
20.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2396
20.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2396
20.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2396
20.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2396
20.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.11 bond_style harmonic/shift/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2397
20.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.12 bond_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2398
20.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.13 bond_style mm3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2399
20.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400

ciii
 20.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.14 bond_style morse command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2400
20.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.15 bond_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2401
20.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.15.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.15.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.15.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.16 bond_style nonlinear command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2402
20.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.17 bond_style oxdna/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.18 bond_style oxdna2/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.19 bond_style oxrna2/fene command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2403
20.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2404
20.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2404
20.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2405
20.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2405
20.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2405
20.20 bond_style quartic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2405
20.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2406
20.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2406
20.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2406
20.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2407
20.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2407
20.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2407
20.21 bond_style special command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2407
20.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2407
20.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2408
20.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2408
20.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.21.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.22 bond_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2409
20.22.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 2411
20.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2411
20.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2411
20.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2411

civ
 20.23 bond_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2411
20.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2411
20.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2412
20.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2412
20.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2412
20.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2412
20.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2412

21 Angle Styles 2413

21.1 angle_style charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2413
21.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2413
21.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2413
21.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2413
21.1.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.1.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.1.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.2 angle_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.3 angle_style class2/p6 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2414
21.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2415
21.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2415
21.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2416
21.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.4 angle_style cosine command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2417
21.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.5 angle_style cosine/buck6d command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2418
21.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.6 angle_style cosine/delta command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2419
21.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.7 angle_style cosine/periodic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2420
21.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2421
21.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2421
21.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2421
21.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2421
21.8 angle_style cosine/shift command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2422
21.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2422

cv
 21.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2422
21.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2422
21.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.9 angle_style cosine/shift/exp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2423
21.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.10 angle_style cosine/squared command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2424
21.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2425
21.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2425
21.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2425
21.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2425
21.11 angle_style cross command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2426
21.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2426
21.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2426
21.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2426
21.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2426
21.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.12 angle_style dipole command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2427
21.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2428
21.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.13 angle_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2429
21.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.14 angle_style fourier/simple command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2430
21.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.15 angle_style gaussian command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.15.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.15.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2431
21.15.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2432
21.15.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2432
21.15.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2432
21.15.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2432

cvi
21.16 angle_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2432
21.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2433
21.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2433
21.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2433
21.16.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2433
21.16.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.16.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.17 angle_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2434
21.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.18 angle_style mm3 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.18.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.18.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435
21.18.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.18.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.18.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.18.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.19 angle_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.19.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.19.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2436
21.19.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.19.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.19.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.19.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.20 angle_style quartic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.20.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.20.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.20.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2437
21.20.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2438
21.20.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2438
21.20.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2438
21.21 angle_style sdk command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2438
21.21.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2438
21.21.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2439
21.21.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2439
21.21.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2439
21.21.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2439
21.21.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2440
21.22 angle_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2440
21.22.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2440
21.22.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2440
21.22.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2440
21.22.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 2442
21.22.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.22.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.22.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.23 angle_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.23.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.23.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442
21.23.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2442

cvii
 21.23.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2443
21.23.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2443
21.23.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2443

22 Dihedral Styles 2445

22.1 dihedral_style charmm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2445
22.2 dihedral_style charmmfsw command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2445
22.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2445
22.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2445
22.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2445
22.2.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.2.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.2.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.3 dihedral_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2447
22.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2448
22.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2450
22.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2450
22.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2450
22.4 dihedral_style cosine/shift/exp command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2450
22.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2450
22.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2451
22.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2451
22.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2451
22.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.5 dihedral_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2452
22.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.6 dihedral_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2453
22.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2454
22.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2454
22.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2454
22.7 dihedral_style helix command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2454
22.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2455
22.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2455
22.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2455
22.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2455
22.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.8 dihedral_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2456
22.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2457
22.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2457

cviii
 22.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2457
22.9 dihedral_style multi/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2457
22.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2457
22.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2458
22.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2458
22.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2458
22.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2458
22.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2459
22.10 dihedral_style nharmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2459
22.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2459
22.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2459
22.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2459
22.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11 dihedral_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2460
22.11.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2461
22.12 dihedral_style opls command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2461
22.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2461
22.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2461
22.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2461
22.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.13 dihedral_style quadratic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2462
22.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.14 dihedral_style spherical command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2463
22.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2464
22.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.15 dihedral_style table command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.16 dihedral_style table/cut command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.16.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2465
22.16.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2466
22.16.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2466
22.16.4 Restart, fix_modify, output, run start/stop, minimize info . . . . . . . . . . . . . . . . . 2468
22.16.5 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.16.6 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.16.7 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.17 dihedral_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.17.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469

cix
 22.17.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.17.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2469
22.17.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2470
22.17.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2470
22.17.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2470

23 Improper Styles 2471

23.1 improper_style class2 command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2471
23.1.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2471
23.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2471
23.1.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2471
23.1.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2472
23.1.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.1.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.2 improper_style cossq command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.2.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.2.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.2.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2473
23.2.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.2.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.2.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.3 improper_style cvff command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.3.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.3.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2474
23.3.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2475
23.3.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2475
23.3.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2475
23.3.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2476
23.4 improper_style distance command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2476
23.4.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2476
23.4.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2476
23.4.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2476
23.4.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.4.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.4.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.5 improper_style distharm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.5.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.5.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.5.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2477
23.5.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.5.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.5.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.6 improper_style fourier command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.6.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.6.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.6.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2478
23.6.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.6.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.6.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.7 improper_style harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.7.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.7.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.7.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2480
23.7.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481

cx
 23.7.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481
23.7.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481
23.8 improper_style hybrid command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481
23.8.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481
23.8.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2481
23.8.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2482
23.8.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2482
23.8.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.8.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.9 improper_style inversion/harmonic command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.9.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.9.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.9.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2483
23.9.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.9.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.9.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.10 improper_style none command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.10.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.10.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.10.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2484
23.10.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.10.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.10.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.11 improper_style ring command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.11.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.11.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.11.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2485
23.11.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2486
23.11.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2486
23.12 improper_style sqdistharm command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2486
23.12.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2486
23.12.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2486
23.12.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.12.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.12.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.12.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.13 improper_style umbrella command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.13.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2487
23.13.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2488
23.13.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2488
23.13.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.13.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.13.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.14 improper_style zero command . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.14.1 Syntax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.14.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.14.3 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2489
23.14.4 Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2490
23.14.5 Related commands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2490
23.14.6 Default . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2490

24 Bibliography 2491

cxi
IV Indices and tables 2515
Bibliography 2519

Python Module Index 2521

Index 2523

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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 Version 2 (GPLv2).
The LAMMPS website has a variety of information about the code. It includes links to an on-line version of this
manual, an online forum where users can post questions and discuss LAMMPS, and a GitHub site where all LAMMPS
development is coordinated.

The content for this manual is part of the LAMMPS distribution. The online version always corresponds to the latest
development version. If needed, you can download or build a local copy of the manual as HTML pages or a PDF file
by following the steps on the Build the LAMMPS documentation page. If you have difficulties viewing the pages please
see this note.

The manual is organized in three parts: 1) the User Guide for how to install and use LAMMPS, 2) the Programmer
Guide for how to write programs using the LAMMPS library from different programming languages and how to modify
and extend LAMMPS, and 3) the Command Reference which includes detailed descriptions of all commands included
in the LAMMPS code.

LAMMPS DOCUMENTATION 1
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2 LAMMPS DOCUMENTATION
 Part I

User Guide

3
 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
in serial and on any parallel machine that supports the MPI message-passing library. This includes shared-memory
boxes and distributed-memory clusters and supercomputers. Parts of LAMMPS also support OpenMP multi-threading,
vectorization and GPU acceleration.
LAMMPS is written in C++ and requires a compiler that is at least compatible with the C++-11 standard. Earlier
versions were written in F77, F90, and C++-98. See the History page of the website for details. All versions can be
downloaded as source code 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 page for more details.
In the most general sense, LAMMPS integrates Newton’s equations of motion for a collection of interacting parti-
cles. 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 with MPI parallelization to partition the sim-
ulation domain into small sub-domains of equal computational cost, one of which is assigned to each processor. Pro-
cessors communicate and store “ghost” atom information for atoms that border their sub-domain. Multi-threading
parallelization and GPU acceleration with with particle-decomposition can be used in addition.

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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 and
we aim to keep it working correctly and reliably at all times. You can follow its development in a public git repository
on GitHub.
Whenever we fix a bug or update or add a feature, it will be merged into the develop branch of the git repository. When
a sufficient number of changes have accumulated and the software passes a set of automated tests, we release it in the
next patch release, which are made every few weeks. The release branch of the git repository is updated with every
such release. Info on patch releases are on this website page.
Once or twice a year, we apply only bug fixes and small, non-intrusive changes to the develop branch and the code is
subjected to more detailed and thorough testing than the default automated testing. The latest patch release after such
a period is then also labeled as a stable version and the stable branch is updated with it. Between stable releases we
occasionally release some updates to the stable release containing only bug fixes and updates back-ported from develop
but no new features and update the stable branch accordingly.
Each version of LAMMPS contains all the documented features 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 pages on the LAMMPS WWW site, they will by default describe the most current
patch release version of LAMMPS. In the navigation bar on the bottom left, there is the option to view instead
the documentation for the most recent stable version or the latest version from the current development branch.
• If you browse the HTML 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)

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1.3.1 General features

• runs on a single processor or in parallel

• distributed memory message-passing parallelism (MPI)
• shared memory multi-threading parallelism (OpenMP)
• spatial decomposition of simulation domain for MPI parallelism
• particle decomposition inside of spatial decomposition for OpenMP and GPU parallelism
• GPLv2 licensed open-source distribution
• highly portable C++-11
• modular code with most functionality in optional packages
• only depends on MPI library for basic parallel functionality, MPI stub for serial compilation
• other libraries are optional and only required for specific packages
• GPU (CUDA, OpenCL, HIP, SYCL), Intel Xeon Phi, and OpenMP support for many code features
• 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 or SWIG based wrappers
• couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both

1.3.2 Particle and model types

(See 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
• finite-size rounded polygons (2d) and polyhedra (3d) particles
• point dipole particles
• particles with magnetic spin
• rigid collections of n particles

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• hybrid combinations of these

1.3.3 Interatomic potentials (force fields)

(See 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, Streitz-Mintmire, 3-body polymor-
phic, BOP, Vashishta
• machine learning potentials: SNAP, GAP, ACE, N2P2, RANN, AGNI
• long-range interactions for charge, point-dipoles, and LJ dispersion: Ewald, Wolf, PPPM (similar to particle-
mesh Ewald), MSM
• 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, mesoscopic tubular potential (MESONT)
• semi-empirical potentials: multi-ion generalized pseudopotential theory (MGPT), second moment tight binding
+ QEq (SMTB-Q), density functional tight-binding (LATTE)
• electron force field (eFF, AWPMD)
• bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable), tabulated
• angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, class 2 (COMPASS), tabulated
• dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS, tabulated
• improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS), tabulated
• polymer potentials: all-atom, united-atom, bead-spring, breakable
• water potentials: TIP3P, TIP4P, SPC, SPC/E and variants
• interlayer potentials for graphene and analogues
• metal-organic framework potentials (QuickFF, MO-FF)
• 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 the kim command
• hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
• overlaid potentials: superposition of multiple pair potentials (including many-body) with optional scale factor

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1.3.4 Atom creation

(See 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

(See 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
• motion constraints to manifold surfaces
• Monte Carlo bond breaking, formation, swapping, template based reaction modeling
• atom/molecule insertion and deletion
• walls of various kinds, static and moving
• non-equilibrium molecular dynamics (NEMD)
• variety of additional boundary conditions and constraints

1.3.6 Integrators

(See 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

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1.3.7 Diagnostics

• see various flavors of the fix and compute commands

• introspection command for system, simulation, and compile time settings and configurations

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
• custom partitioning (chunks) for binning, and static or dynamic grouping of atoms for analysis
• spatial, time, and per-chunk averaging of per-atom quantities
• time averaging and histogramming of system-wide quantities
• atom snapshots in native, XYZ, XTC, DCD, CFG formats

1.3.9 Multi-replica models

• nudged elastic band

• hyperdynamics
• parallel replica dynamics
• temperature accelerated dynamics
• parallel tempering
• path-integral MD: first variant <fix_pimd>, second variant <fix_ipi>
• multi-walker collective variables with Colvars and Plumed

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 Tools 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.

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1.3.11 Specialized features

LAMMPS can be built with optional packages which implement a variety of additional capabilities. See the Optional
Packages page for details.
These are LAMMPS capabilities which you may not think of as typical classical MD options:
• static and dynamic load-balancing, optional with recursive bisectioning decomposition
• generalized aspherical particles
• stochastic rotation dynamics (SRD)
• real-time visualization and interactive MD, built-in renderer for images and movies
• calculate virtual diffraction patterns
• calculate finite temperature phonon dispersion and the dynamical matrix of minimized structures
• 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 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
• 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:

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LAMMPS Documentation, Release 23Jun2022 update4

• 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 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, AM-
BER, 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 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 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 Visualization Tools page of
the LAMMPS website for visualization packages that can process LAMMPS output data.
• Plotting: See the next bullet about Pizza.py as well as the Python 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,
analysis, 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.

1.5 LAMMPS open-source license

1.5.1 GPL version of LAMMPS

LAMMPS is an open-source code, available free-of-charge, and distributed under the terms of the GNU Public License
Version 2 (GPLv2), which means you can use or modify the code however you wish for your own purposes, but have
to adhere to certain rules when redistributing it - specifically in binary form - or are distributing software derived from
it or that includes parts of it.
LAMMPS comes with no warranty of any kind.
As each source file states in its header, it is a copyrighted code, and thus not in the public domain. For more information
about open-source software and open-source distribution, see www.gnu.org or www.opensource.org. The legal text of

12 Chapter 1. Introduction
 LAMMPS Documentation, Release 23Jun2022 update4

the GPL as it applies to LAMMPS is in the LICENSE file included in the LAMMPS distribution.
Here is a more specific summary of what the GPL means for LAMMPS users:
(1) Anyone is free to use, copy, 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 are required to dis-
tribute all of it under the terms of the GPL. You should clearly annotate such a modified code as a derivative version
of LAMMPS.
(3) If you release any code that includes or uses LAMMPS source code, then it must also be open-sourced, meaning
you distribute it under the terms of the GPL. You may write code that interfaces LAMMPS to a differently licensed
library. In that case the code that provides the interface must be licensed GPL, but not necessarily that library unless
you are distributing binaries that require the library to run.
(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.

1.5.2 LGPL version of LAMMPS

We occasionally make stable LAMMPS releases available under the GNU Lesser Public License v2.1. This is on request
only and with non-LGPL compliant files removed. This allows uses linking non-GPL compatible software with the
(otherwise unmodified) LAMMPS library or loading it dynamically at runtime. Any modifications to the LAMMPS
code however, even with the LGPL licensed version, must still be made available under the same open source terms as
LAMMPS itself.

1.6 Authors of LAMMPS

The primary LAMMPS developers are at Sandia National Labs and Temple University:
• Steve Plimpton, sjplimp at gmail.com
• Aidan Thompson, athomps at sandia.gov
• Stan Moore, stamoor at sandia.gov
• Axel Kohlmeyer, akohlmey at gmail.com
• Richard Berger, richard.berger at outlook.com
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), REAXFF package for C/C++ version of ReaxFF
• Mike Brown (Intel), GPU and INTEL packages
• Colin Denniston (U Western Ontario), LATBOLTZ package
• Georg Ganzenmuller (EMI), MACHDYN and SPH packages
• Andres Jaramillo-Botero (Caltech), EFF package for electron force field

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LAMMPS Documentation, Release 23Jun2022 update4

• Reese Jones (Sandia) and colleagues, 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
• Trung Ngyuen (Northwestern U), GPU, RIGID, BODY, and DIELECTRIC packages
• Mike Parks (Sandia), PERI package for Peridynamics
• Roy Pollock (LLNL), Ewald and PPPM solvers
• Julien Tranchida (Sandia), SPIN package
• Christian Trott (Sandia), CUDA and KOKKOS packages
• Ilya Valuev (JIHT), 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 Citing LAMMPS

1.7.1 Core Algorithms

The paper mentioned below is the best overview of LAMMPS, but there are also publications describing particular
models or algorithms implemented in LAMMPS or complementary software that is has interfaces to. Please see below
for how to cite contributions to LAMMPS.
The latest canonical publication that describes the basic features, the source code design, the program structure, the
spatial decomposition approach, the neighbor finding, basic communications algorithms, and how users and developers
have contributed to LAMMPS is:
LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and
continuum scales, Comp. Phys. Comm. 271, 108171 (2022)
So a project using LAMMPS or a derivative application that uses LAMMPS as a simulation engine should cite this
paper. The paper is expected to be published in its final form under the same DOI in the first half of 2022. Please also
give the URL of the LAMMPS website in your paper, namely https://www.lammps.org.
The original publication describing the parallel algorithms used in the initial versions of LAMMPS is:
S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19
(1995).

14 Chapter 1. Introduction
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1.7.2 DOI for the LAMMPS source code

The LAMMPS developers use the Zenodo service at CERN to create digital object identifiers (DOI) for stable releases
of the LAMMPS source code. There are two types of DOIs for the LAMMPS source code.
The canonical DOI for all versions of LAMMPS, which will always point to the latest stable release version is:
• DOI: 10.5281/zenodo.3726416
In addition there are DOIs for individual stable releases. Currently there are:
• 3 March 2020 version: DOI:10.5281/zenodo.3726417
• 29 October 2020 version: DOI:10.5281/zenodo.4157471
• 29 September 2021 version: DOI:10.5281/zenodo.6386596

1.7.3 Home page

The LAMMPS website at https://www.lammps.org/ is the canonical location for information about LAMMPS and its
features.

1.7.4 Citing contributions

LAMMPS has many features that use either previously published methods and algorithms or novel features. It also
includes potential parameter files for specific models. Where available, a reminder about references for optional features
used in a specific run is printed to the screen and log file. Style and output location can be selected with the -cite
command-line switch. Additional references are given in the documentation of the corresponding commands or in the
Howto tutorials. So please make certain, that you provide the proper acknowledgments and citations in any published
works using LAMMPS.

1.8 Additional website links

The LAMMPS website has a variety of additional info about LAMMPS, beyond what is in this manual. Some other
useful resources available online are listed below.
• 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 terms relevant to LAMMPS
• LAMMPS highlights with images
• LAMMPS highlights with movies
• LAMMPS forum

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LAMMPS Documentation, Release 23Jun2022 update4

• Workshops
• Tutorials
• Pre- and post-processing tools for LAMMPS
• Other software usable with LAMMPS
• Viz tools usable with LAMMPS
• Benchmark performance
• Publications that have cited LAMMPS
• Authors of LAMMPS
• History of LAMMPS development
• Funding for LAMMPS

16 Chapter 1. Introduction
 CHAPTER

TWO

INSTALL LAMMPS

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

When downloading the LAMMPS source code, you also have to build LAMMPS. But you have more flexibility as to
what features to include or exclude in the build. When you download and install pre-compiled LAMMPS executables,
you are limited to install which version of LAMMPS is available and which features are included of these builds. If
you plan to modify or extend LAMMPS, then you must build LAMMPS from the source code.

Note: If you have questions about the pre-compiled LAMMPS executables, you need to contact the people preparing
those executables. The LAMMPS developers have no control over their choices of how they configure and build their
packages and when they update them.

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

Note: If you have questions about these pre-compiled LAMMPS executables, you need to contact the people preparing
those packages. The LAMMPS developers have no control over their choices of how they configure and build their
packages and when they update them.

17
LAMMPS Documentation, Release 23Jun2022 update4

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 (mostly) up-to-date with the
current stable version of LAMMPS by simply updating your operating system.
To install LAMMPS do the following once:

sudo apt-get install lammps

This downloads an executable named lmp to your box and multiple packages with supporting data, examples and
libraries as well as any missing dependencies. This executable can then be used in the usual way to run input scripts:

lmp -in in.lj

To update LAMMPS to the latest packaged version, do the following:

sudo apt-get update

which will also update other packages on your system.

The lmp binary is built with the KIM package included, 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 also install the
openkim-models package

sudo apt-get install openkim-models

Or use the KIM-API commands to download and install individual models. To un-install LAMMPS, do the following:

sudo apt-get remove lammps

Please use lmp -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 Fedora 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 respec-
tively. 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:

dnf install lammps-openmpi

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

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The dnf install command is needed only once. In case of a new LAMMPS stable release, dnf update will auto-
matically 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 19

LAMMPS Documentation, Release 23Jun2022 update4

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.

Note: It looks like the Arch Linux AUR repository build scripts for LAMMPS have not been updated since the 29
October 2020 version. You may want to consider installing a more current version of LAMMPS from source directly.

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, MPIIO, POEMS, VORONOI.
After installing Homebrew, you can install LAMMPS on your system with the following commands:

brew install lammps

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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

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:
https://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 website also explains how to install the Windows
MPI package (MPICH2 from Argonne National Labs), needed to run in parallel with MPI.
The LAMMPS binaries contain all optional packages included in the source distribution except: KIM, KOKKOS,
MSCG, PYTHON, ADIOS, H5MD, NETCDF, QMMM, ML-QUIP, and VTK. The serial version also does not include
the MPIIO and LATBOLTZ packages. The GPU package is compiled for OpenCL with mixed precision kernels.
The LAMMPS library is compiled as a shared library and the LAMMPS Python module is installed, so that it is possible
to load LAMMPS into a Python interpreter.
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.

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2.4 Download an executable for Linux or Mac via Conda

Pre-compiled LAMMPS binaries are available for macOS or Linux via the Conda package management system.
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

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.

Note: If you have questions about these pre-compiled LAMMPS executables, you need to contact the people preparing
those packages. The LAMMPS developers have no control over their choices of how they configure and build their
packages and when they update them.

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 compressed tar or zip archives from the “Assets” sections of the LAMMPS GitHub releases
site. The file name will be lammps-<version>.zip which can be unzipped with the following command, to create a
lammps-<version> dir:

unzip lammps*.zip

This version corresponds to the selected LAMMPS patch or stable release.

22 Chapter 2. Install LAMMPS

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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. For that you should first create
your own fork on GitHub.
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 advertised
LAMMPS git repositories on git.lammps.org and bitbucket.org are now offline or deprecated.

You can follow the LAMMPS development on 3 different git branches:

• stable : this branch is updated from the release branch with every stable release version and also has selected
bug fixes and updates back-ported from the develop branch
• release : this branch is updated with every patch release; updates are always “fast forward” merges from develop
• develop : this branch follows the ongoing development and is updated with every merge commit of a pull request
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 release https://github.com/lammps/lammps.git mylammps

where “mylammps” is the name of the directory you wish to create on your machine and “release” 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>”.)

Saving time and disk space when using git clone

The complete git history of the LAMMPS project is quite large because it contains the entire commit history of the
project since fall 2006, which includes the time when LAMMPS was managed with subversion. This includes a few
commits that have added and removed some large files (mostly by accident). If you do not need access to the entire
commit history (most people don’t), you can speed up the “cloning” process and reduce local disk space requirements
by using the –depth git command line flag. That will create a “shallow clone” of the repository containing only a subset
of the git history. Using a depth of 1000 is usually sufficient to include the head commits of the develop and the release
branches. To include the head commit of the stable branch you may need a depth of up to 10000. If you later need
more of the git history, you can always convert the shallow clone into a “full clone”.

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 you can stay up-to-date by typing the
following git commands from within the “mylammps” directory:

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git checkout release # not needed if you always stay in this branch
git checkout stable # use one of these 3 checkout commands
git checkout develop # to choose the branch to follow
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 “check out” 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 will need to do git checkout release (or check out any other desired branch) first.
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. How to do this depends on the build system you are using.

CMake build
Change to your build folder and type:

cmake . --build

CMake should auto-detect whether it needs to re-run the CMake configuration step and otherwise redo the
build for all files that have been changed or files that depend on changed files. In case some build options
have been changed or renamed, you may have to update those by running:

cmake .

and then rebuild.

Traditional make
Switch 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)

to enforce consistency of the source between the src folder and package directories. This is OK to do even
if you don’t use any packages. The make purge command removes any deprecated src files if they were
removed by the patch from a package sub-directory.

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”.

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Git protocols
The servers at github.com support the “https://” access protocol for anonymous, read-only access. If you have a suitably
configured GitHub account, you may also use SSH protocol with the URL “[email protected]:lammps/lammps.git”.

The LAMMPS GitHub project is currently managed by Axel Kohlmeyer (Temple U, akohlmey at gmail.com).
These are the files and sub-directories in the LAMMPS distribution:

README Short description of the LAMMPS package

LICENSE GNU General Public License (GPL)
SECURITY.md Security Policy for the LAMMPS package
bench benchmark problems
cmake CMake build files
doc documentation
examples simple test problems
fortran Fortran wrapper for LAMMPS
lib additional provided or external libraries
potentials interatomic potential files
python Python wrappers for LAMMPS
src source files
tools pre- and post-processing tools
unittest sources and inputs for testing LAMMPS

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.

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26 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 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).

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• 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.

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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/basic.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 Multi-configuration build systems

Throughout this manual it is mostly assumed that LAMMPS is being built on a Unix-like operating system with “make”
as the underlying “builder”, since this is the most common case. In this case the build “configuration” is chose using -D
CMAKE_BUILD_TYPE=<configuration> with <configuration> being one of “Release”, “Debug”, “RelWithDe-
bInfo”, or “MinSizeRel”. Some build tools, however, can also use or even require to have a so-called multi-configuration
build system setup. For those the built type (or configuration) is chosen at compile time using the same build files. E.g.
with:

cmake --build build-multi --config Release

In that case the resulting binaries are not in the build folder directly but in sub-directories corresponding to the build
type (i.e. Release in the example from above). Similarly, for running unit tests the configuration is selected with the -C
flag:

ctest -C Debug

The CMake scripts in LAMMPS have basic support for being compiled using a multi-config build system, but not all of
it has been ported. This is in particular applicable to compiling packages that require additional libraries that would be
downloaded and compiled by CMake. The “windows” preset file tries to keep track of which packages can be compiled
natively with the MSVC compilers out-of-the box. Not all of those external libraries are portable to Windows either.

3.1.5 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

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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.

3.2.1 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 3.5 or later.

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 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

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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.

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 pref-
erence 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 INTEL package optimized for CPUs
make knl # build with the INTEL package optimized for KNLs
make opt # build with the OPT package optimized for CPUs
make omp # build with the OPENMP 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 Library interface to LAMMPS page for a description of the interface and how to use it for your needs.
The Basic build options 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

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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 unless LAMMPS
is to be compiled without (real) MPI support using the include STUBS MPI library.

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 available, 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 con-
figuration file. They can be found in the top level build folder, but you have to determine the necessary

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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.

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 -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.

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LAMMPS Documentation, Release 23Jun2022 update4

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

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

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 -caller.c

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

Locating liblammps.so at runtime

Unlike with a static link, 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 environment variable, so that the current version of the shared library is always available to pro-
grams 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)
(continues on next page)

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(continued from previous page)

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)

3.4 Basic build options

The following topics are covered on this page, for building with both 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
• 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.

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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):

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 LATBOLTZ, and thus is not compatible with those packages.

Note: The file src/STUBS/mpi.cpp 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 in LAMMPS

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 OPENMP package; see the OPENMP
package page for details. The INTEL package also includes OpenMP threading (it is compatible with OPENMP and will
usually fall back on styles from that package, if a 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
commands in the MPIIO, ML-SNAP, DIFFRACTION, and DPD-REACT packages. In addition some packages support

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OpenMP threading indirectly through the libraries they interface to: e.g. LATTE, KSPACE, and COLVARS. See the
Packages details page for more info on these packages and the 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

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 semantics, you can change the behavior 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. LAMMPS will auto-detect a suitable setting for most GNU, Clang, and Intel compilers.

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 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 the compiler it finds according to internal preferences and it will add opti-
mization flags appropriate to that compiler and any accelerator packages you have included in the build.
CMake will check if the detected or selected compiler is compatible with the C++ support requirements
of LAMMPS and stop with an error, if this is not the case.
You can tell CMake to look for a specific compiler with setting CMake variables (listed below) during
configuration. For a few common choices, there are also presets in the cmake/presets folder. For con-
venience, 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 indi-
vidually, 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:

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-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 Intel oneAPI Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_
,→Fortran_COMPILER=ifx

# Building with LLVM/Clang Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_
,→Fortran_COMPILER=flang

# Building with PGI/Nvidia Compilers:

cmake ../cmake -DCMAKE_C_COMPILER=pgcc -DCMAKE_CXX_COMPILER=pgc++ -DCMAKE_
,→Fortran_COMPILER=pgfortran

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 compiler
toolchain to the legacy Intel compilers, -C ../cmake/presets/oneapi.cmake will switch to the LLVM based
oneAPI Intel compilers, and -C ../cmake/presets/pgi.cmake will switch the compiler to the PGI compilers.
In addition you can set CMAKE_TUNE_FLAGS to specifically add compiler flags to tune for optimal perfor-
mance 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.

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
(continues on next page)

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(continued from previous page)

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 or GCC 5.4.x shipped with Ubuntu16.04. For
those compilers, you need to add the -std=c++11 flag. If there is no compiler that supports this flag (or
equivalent), 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 compiler or linker
flags that are either required or recommended to enable required features and to achieve optimal perfor-
mance. You need to include these in the CCFLAGS and LINKFLAGS settings above. For details, see the
documentation for the individual packages listed on the Accelerator packages 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 # OPENMP package
Makefile.intel_cpu # INTEL package for CPUs
Makefile.intel_coprocessor # 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)

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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
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 li-
braries will be changed to either liblammps_name.a or liblammps_name.so, respectively and the ex-
ecutable 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 in-
stead 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.

Additional information

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:

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./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 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 Including 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 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)

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

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

Traditional make

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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

cd lammps/tools/lammps-shell
make # build LAMMPS shell

3.4.6 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.

CMake build

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

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

During the installation process CMake will by default remove any runtime path settings for loading shared
libraries. Because of this you may have to set or modify the LD_LIBRARY_PATH (or DYLD_LIBRARY_PATH)
environment variable, if you are installing LAMMPS into a non-system location and/or are linking to li-
braries in a non-system location that depend on such runtime path settings. As an alternative you may
set the CMake variable LAMMPS_INSTALL_RPATH to on and then the runtime paths for any linked shared
libraries and the library installation folder for the LAMMPS library will be embedded and thus the require-
ment to set environment variables is avoided. The off setting is usually preferred for packaged binaries
or when setting up environment modules, the on setting is more convenient for installing software into a
non-system or personal folder.

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 integer types and size limits

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• Read or write compressed files

• Output of JPG, PNG, and move files via the dump image or dump movie commands
• Memory allocation alignment
• Workaround for long long integers
• Exception handling when using LAMMPS as a library to capture errors
• Trigger selected floating-point exceptions

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

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 OPENMP is used. If CMake cannot detect the FFT
library, you can set these variables to assist:

-D FFTW3_INCLUDE_DIR=path # path to FFTW3 include files

-D FFTW3_LIBRARY=path # path to FFTW3 libraries
-D FFTW3_OMP_LIBRARY=path # path to FFTW3 OpenMP wrapper libraries
-D FFT_FFTW_THREADS=on # enable using OpenMP threaded FFTW3 libraries
-D MKL_INCLUDE_DIR=path # ditto for Intel MKL library
-D FFT_MKL_THREADS=on # enable using threaded FFTs with MKL libraries
-D MKL_LIBRARY=path # path to MKL libraries

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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

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.

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 Screen and logfile output 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 command
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

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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.

3.5.3 Size of LAMMPS integer types and size limits

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. This has an impact on the size of a system that can be simulated or how large counters can become
before “rolling over”. The default setting of “smallbig” is almost always adequate.

CMake build
With CMake the choice of integer types is made via setting a variable during configuration.

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

If the variable is not set explicitly, “smallbig” is used.

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

LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL

The default setting is -DLAMMPS_SMALLBIG if nothing is specified

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LAMMPS system size restrictions

smallbig bigbig smallsmall

Total atom count 2 atoms (= 9.223 · 10 )
63 18
2 atoms (= 9.223 · 10 )
63 18
231 atoms (= 2.147 · 109 )
Total timesteps 263 steps (= 9.223 · 1018 ) 263 steps (= 9.223 · 1018 ) 231 steps (= 2.147 · 109 )
Atom ID values 1 ≤ i ≤ 231 (= 2.147 · 109 ) 1 ≤ i ≤ 263 (= 9.223 · 1018 ) 1 ≤ i ≤ 231 (= 2.147 · 109 )
Image flag values −512 ≤ i ≤ 511 −1 048 576 ≤ i ≤ 1 048 575 −512 ≤ i ≤ 511

The “bigbig” setting increases the size of image flags and atom IDs over “smallbig” and the “smallsmall” setting is
only needed if your machine does not support 64-bit integers or incurs performance penalties when using them.
These are limits for the core of the LAMMPS code, specific features or some styles may impose additional limits. The
ATC package cannot be compiled with the “bigbig” setting. Also, there are limitations when using the library interface
where some functions with known issues have been replaced by dummy calls printing a corresponding error message
rather than crashing randomly or corrupting data.
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). Similarly, some force or compute or fix styles require atom IDs. Thus if
you model a molecular system or use one of those styles with more than 2 billion atoms, you need the “bigbig” setting.
Regardless of the total system size limits, the maximum number of atoms per MPI rank (local + ghost atoms) is limited
to 2 billion for atomic systems and 500 million for systems with bonds (the additional restriction is due to using the 2
upper bits of the local atom index in neighbor lists for storing special bonds info).
Image flags store 3 values per atom in a single integer which count the number of times an atom has moved through the
periodic box in each dimension. See the dump manual 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.
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 a variety of movie formats. 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:

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

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

Traditional make

LMP_INC = -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG <other LMP_INC settings>

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 in their default system locations. You must specify JPG_LIB with a list of graphics libraries to
include in the link. You must make certain that the ffmpeg executable (or ffmpeg.exe on Windows) is in a
directory where LAMMPS can find it at runtime; that is usually a directory list in your PATH environment
variable.

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 compression by gzip or similar tools by several
LAMMPS commands, including read_data, rerun, and dump. Currently supported compression tools are: gzip,
bzip2, zstd, and lzma.

CMake build

-D WITH_GZIP=value # yes or no
# default is yes if CMake can find the gzip program,␣
,→else no

Traditional make

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LMP_INC = -DLAMMPS_GZIP <other LMP_INC settings>

This option requires that your operating system fully supports the “popen()” function in the standard runtime library
and that a gzip or other executable can be found by LAMMPS in the standard search path during a run.

Note: On 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. Vector instructions on CPUs may become more efficient, if dynamically allocated memory is
aligned on larger-than-default byte boundaries. On most current operating 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.

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 “mal-
loc()” C-library function instead. When compiling LAMMPS for Windows systems, “malloc()” will al-
ways be used and this setting is 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 Windows different function calls with
different semantics for allocating aligned memory, that are not compatible with how LAMMPS manages
its dynamical memory.

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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 <other LMP_INC settings>

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)

Traditional make

LMP_INC = -DLAMMPS_EXCEPTIONS <other LMP_INC settings>

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.

3.5.9 Trigger selected floating-point exceptions

Many kinds of CPUs have the capability to detect when a calculation results in an invalid math operation like a division
by zero or calling the square root with a negative argument. The default behavior on most operating systems is to
continue and have values for NaN (= not a number) or Inf (= infinity). This allows software to detect and recover from
such conditions. This behavior can be changed, however, often through use of compiler flags. On Linux systems (or
more general on systems using the GNU C library), these so-called floating-point traps can also be selectively enabled
through library calls. LAMMPS supports that by setting the -DLAMMPS_TRAP_FPE pre-processor define. As it is done
in the main() function, this applies only to the standalone executable, not the library.

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CMake build

-D CMAKE_TUNE_FLAGS=-DLAMMPS_TRAP_FPE

Traditional make

LMP_INC = -DLAMMPS_TRAP_FPE <other LMP_INC settings>

After compilation with this flag set, the LAMMPS executable will stop and produce a core dump when a division by
zero, overflow, illegal math function argument or other invalid floating point operation is encountered.

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 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 page.
These links take you to the extra instructions for those select packages:

ADIOS ATC AWPMD COLVARS COMPRESS ELECTRODE

GPU H5MD INTEL KIM KOKKOS LATTE
MACHDYN MDI MESONT ML-HDNNP ML-IAP ML-PACE
ML-QUIP MOLFILE MSCG NETCDF OPENMP OPT
PLUMED POEMS PYTHON QMMM SCAFACOS VORONOI
VTK

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

CMake build

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

Examples:

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-D PKG_MANYBODY=yes
-D PKG_INTEL=yes

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

Note: If you switch between building with CMake and make builds, 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.

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-intel

All 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. The included dependency tracking will make certain only files that are required to be
rebuilt are recompiled.

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 com-
mand. You can include or exclude multiple packages in a single make command, e.g. make yes-colloid
no-manybody.

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3.6.1 Information for both build systems

Almost all packages can be included or excluded in a LAMMPS build, independent of the 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.

Note: By default no packages are installed. Prior to August 2018, however, if you downloaded a tarball, 3 packages
(KSPACE, MANYBODY, MOLECULE) were pre-installed via the traditional make procedure in the src directory.
That is no longer the case, so that CMake will build as-is without needing to un-install those packages.

3.6.2 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/basic.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/gcc.cmake [OPTIONS] ../cmake # change settings to use␣

,→the GNU compilers by default

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

,→the Intel compilers by default

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

,→the PGI 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

Presets that have names starting with “windows” are specifically for compiling LAMMPS natively on Windows and
presets that have names starting with “kokkos” are specifically for selecting configurations for compiling LAMMPS
with KOKKOS.

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.
If you use a present for selecting a set of compilers, it will reset all settings from previous CMake runs.

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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/all_off.cmake .

3.6.3 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 # check for changes and uninstall all packages
make no-installed # only check and uninstall installed packages
make yes-basic # install a few commonly used packages'
make no-basic # remove a few commonly used packages'
make yes-most # install most packages w/o libs'
make no-most # remove most packages w/o libs'
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/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 updating LAMMPS via
git.
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 the checkout has been updated or changed withy git, this will only update
the files in the package sub-directories, but not the copies in the src folder.
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 build Traditional make

cmake -D PKG_NAME=yes make yes-name

as described on the Build_package 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.

ADIOS ATC AWPMD COLVARS COMPRESS ELECTRODE

GPU H5MD INTEL KIM KOKKOS LATTE
MACHDYN MDI MESONT ML-HDNNP ML-IAP ML-PACE
ML-QUIP MOLFILE MSCG NETCDF OPENMP OPT
PLUMED POEMS PYTHON QMMM SCAFACOS VORONOI
VTK

3.7.1 COMPRESS package

To build with this package you must have the zlib compression library available on your system to build dump styles
with a ‘/gz’ suffix. There are also styles using the Zstandard library which have a ‘/zstd’ suffix. The zstd library version
must be at least 1.4. Older versions use an incompatible API and thus LAMMPS will fail to compile.

CMake build
If CMake cannot find the zlib library or include files, you can set these variables:

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

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

Support for Zstandard compression is auto-detected and for that CMake depends on the pkg-config tool
to identify the necessary flags to compile with this library, so the corresponding libzstandard.pc file

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must be in a folder where pkg-config can find it, which may require adding it to the PKG_CONFIG_PATH
environment variable.

Traditional make
To include support for Zstandard compression, -DLAMMPS_ZSTD must be added to the compiler flags. If
make cannot find the libraries, you can edit the file lib/compress/Makefile.lammps to specify the
paths and library names. This must be done before the package is installed.

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 HIP_PATH # path to HIP installation. Must be set if GPU_API=HIP
-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=amd 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 # use GPU binning on with CUDA (should be off for modern␣
,→GPUs)

# enables CUDA Performance Primitives, must be "no" for␣

,→CUDA_MPS_SUPPORT=yes

# value = yes or no (default)

-D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-
,→cuda-mps daemon

# value = yes or no (default)

-D USE_STATIC_OPENCL_LOADER=value # downloads/includes OpenCL ICD loader library, no␣
,→local OpenCL headers/libs needed

# value = yes (default) or no

GPU_ARCH settings for different GPU hardware is as follows:

• sm_30 for Kepler (supported since CUDA 5 and until CUDA 10.x)
• sm_35 or sm_37 for Kepler (supported since CUDA 5 and until CUDA 11.x)
• sm_50 or sm_52 for Maxwell (supported since CUDA 6)
• sm_60 or sm_61 for Pascal (supported since CUDA 8)

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• sm_70 for Volta (supported since CUDA 9)

• sm_75 for Turing (supported since CUDA 10)
• sm_80 or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1)
• sm_89 for Lovelace (supported since CUDA 11.8)
• sm_90 for Hopper (supported since CUDA 12.0)
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 will try to include support for all major GPU
architectures 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.
When compiling for CUDA or HIP with CUDA, version 8.0 or later of the CUDA toolkit is required and a GPU
architecture of Kepler or later, which must also be supported by the CUDA toolkit in use and the CUDA driver in use.
When compiling for OpenCL, OpenCL version 1.2 or later is required and the GPU must be supported by the GPU
driver and OpenCL runtime bundled with the driver.
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 for OpenCL, the default setting is to download, build, and link with a static OpenCL ICD
loader library and standard OpenCL headers. This way no local OpenCL development headers or library needs to
be present and only OpenCL compatible drivers need to be installed to use OpenCL. If this is not desired, you can set
USE_STATIC_OPENCL_LOADER to no.
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 (for ROCm <= 4.0) or CUDA_PATH are necessary for hipcc and the
linker to work correctly.

# AMDGPU target (ROCm <= 4.0)

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

# AMDGPU target (ROCm >= 4.1)

export HIP_PLATFORM=amd
cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
make -j 4

# CUDA target (not recommended, use GPU_ARCH=cuda)

# !!! 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

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Traditional make

Before building LAMMPS, you must build the GPU library in lib/gpu. You can do this manually if you prefer;
follow 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 invokes
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 conve-
nience, 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.cuda 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.
To enable GPU binning via CUDA performance primitives set the Makefile variable CUDPP_OPT = -DUSE_CUDPP
-Icudpp_mini. This should not be used with most modern GPUs.
To support the CUDA multiprocessor server you can set the define -DCUDA_PROXY. Please note that in this case you
must not use the CUDA performance primitives and thus set the variable CUDPP_OPT to empty.
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 the set-
tings 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.

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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 development
headers and the curl-config tool.
If you would like to use the kim property command, you need to build LAMMPS with the PYTHON package installed
and linked to Python 3.6 or later. See the PYTHON package build info for more details on this. After successfully
building LAMMPS with Python, you also 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

-D KIM_EXTRA_UNITTESTS=value # enables extra unit tests, value = no␣

,→(default) or yes

If DOWNLOAD_KIM is set to yes (or on), the KIM API library will be downloaded and built inside the CMake
build directory. If the KIM library is already installed on your system (in a location where CMake cannot
find it), you may need to set the PKG_CONFIG_PATH environment variable so that libkim-api can be found,
or run the command source kim-api-activate.
Extra unit tests can only be available if they are explicitly requested (KIM_EXTRA_UNITTESTS is set to yes
(or on)) and the prerequisites are met. See KIM Extra unit tests for more details on this.

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 this in one step from the lammps/src directory, using a command like these,
which simply invokes 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␣
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,→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

When using the “-b ” option, the KIM library is built using its native cmake build system. The lib/kim/
Install.py script supports a CMAKE environment variable if the cmake executable is named other than
cmake on your system. Additional environment variables may be provided on the command line for use
by cmake. For example, to use the cmake3 executable and tell it to use the gnu version 11 compilers to
build KIM, one could use the following command line.

CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " #␣

,→(re-)install KIM API lib using cmake3 and gnu v11 compilers with only␣

,→example models

Settings for debugging OpenKIM web queries discussed below 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

Debugging OpenKIM web queries in LAMMPS

If LMP_DEBUG_CURL is set, the libcurl verbose mode will be turned 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 library performs peer SSL certificate verification by default. This verification is done using a CA cer-
tificate store that the SSL library can use to make sure the peer’s server certificate is valid. If SSL reports an error
(“certificate verify failed”) during the handshake and thus refuses further communicate with that server, you can set
LMP_NO_SSL_CHECK to override that behavior. When LAMMPS is compiled with LMP_NO_SSL_CHECK set, libcurl does
not verify the peer and connection attempts will succeed regardless of the names in the certificate. This option is inse-
cure. 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 environment variable.

KIM Extra unit tests (CMake only)

During development, testing, or debugging, if unit testing is enabled in LAMMPS, one can also enable extra tests on
KIM commands by setting the KIM_EXTRA_UNITTESTS to yes (or on).
Enabling the extra unit tests have some requirements,
• It requires to have internet access.
• It requires to have libcurl installed with the matching development headers and the curl-config tool.
• It requires to build LAMMPS with the PYTHON package installed and linked to Python 3.6 or later. See the
PYTHON package build info for more details on this.
• It requires to have kim-property Python package installed, 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.
• It is also necessary to install EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000,
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005, and LennardJones612_UniversalShifted__MO_9592

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KIM models. See Obtaining KIM Models to learn how to install a pre-built binary of the OpenKIM Repository
of Models or see Installing KIM Models to learn how to install the specific KIM models.

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)
ZEN HOST AMD Zen class CPU (AVX 2)
ZEN2 HOST AMD Zen2 class CPU (AVX 2)
ZEN3 HOST AMD Zen3 class CPU (AVX 2)
ARMV80 HOST ARMv8.0 Compatible CPU
ARMV81 HOST ARMv8.1 Compatible CPU
ARMV8_THUNDERX HOST ARMv8 Cavium ThunderX CPU
ARMV8_THUNDERX2 HOST ARMv8 Cavium ThunderX2 CPU
A64FX HOST ARMv8.2 with SVE Support
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
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Table 1 – continued from previous page

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
AMPERE80 GPU NVIDIA Ampere generation CC 8.0 GPU
AMPERE86 GPU NVIDIA Ampere generation CC 8.6 GPU
VEGA900 GPU AMD GPU MI25 GFX900
VEGA906 GPU AMD GPU MI50/MI60 GFX906
VEGA908 GPU AMD GPU MI100 GFX908
VEGA90A GPU AMD GPU
INTEL_DG1 GPU Intel Iris XeMAX GPU
INTEL_GEN9 GPU Intel GPU Gen9
INTEL_GEN11 GPU Intel GPU Gen11
INTEL_GEN12LP GPU Intel GPU Gen12LP
INTEL_XEHP GPU Intel GPUs Xe-HP

This list was last updated for version 3.5.0 of the Kokkos library.

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 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.

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

For AMD or NVIDIA GPUs using HIP, 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_HIP=yes
-D Kokkos_ENABLE_OPENMP=yes

This will enable FFTs on the GPU, either by the internal KISSFFT library or with the hipFFT wrapper
library, which will call out to the platform-appropriate vendor library: rocFFT on AMD GPUs or cuFFT
on NVIDIA GPUs.
To simplify compilation, five preset files are included in the cmake/presets folder, kokkos-serial.
cmake, kokkos-openmp.cmake, kokkos-cuda.cmake, kokkos-hip.cmake, and kokkos-sycl.
cmake. They will enable the KOKKOS package and enable some hardware choice. So to compile with
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/basic.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 set-
tings. 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.

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# 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

For AMD or NVIDIA GPUs using HIP:

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

# GPUARCH = GPU from list above

FFT_INC = -DFFT_HIPFFT # enable use of hipFFT (optional)
FFT_LIB = -lhipfft # link to hipFFT library

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 individual 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 printing 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 recommended 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.

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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 direc-
tory. 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.

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 ML-IAP package

Building the ML-IAP package requires including the ML-SNAP package. There will be an error message if this re-
quirement is not satisfied. Using the mliappy model also requires enabling Python support, which in turn requires to
include the PYTHON package and requires to have the cython software installed and with it a working cythonize
command. This feature requires compiling LAMMPS with Python version 3.6 or later.

CMake build

-D MLIAP_ENABLE_PYTHON=value # enable mliappy model (default is autodetect)

Without this setting, CMake will check whether it can find a suitable Python version and the cythonize
command and choose the default accordingly. During the build procedure the provided .pyx file(s) will
be automatically translated to C++ code and compiled. Please do not run cythonize manually in the

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src/ML-IAP folder, as that can lead to compilation errors if Python support is not enabled. If you did it
by accident, please remove the generated .cpp and .h files.

Traditional make
The build uses the lib/python/Makefile.mliap_python file in the compile/link process to add a rule
to update the files generated by the cythonize command in case the corresponding .pyx file(s) were
modified. You may need to modify lib/python/Makefile.lammps if the LAMMPS build fails.
To enable building the ML-IAP package with Python support enabled, you need to add -DMLIAP_PYTHON
to the LMP_INC variable in your machine makefile. You may have to manually run the cythonize com-
mand on .pyx file(s) in the src folder, if this is not automatically done during installing the ML-IAP
package. Please do not run cythonize in the src/ML-IAP folder, as that can lead to compilation errors
if Python support is not enabled. If you did this by accident, please remove the generated .cpp and .h files.

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 invokes 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

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# 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

Traditional make
The compiler flag -restrict must be used to build LAMMPS with the OPT package when using In-
tel 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 invokes 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

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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
POEMS 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 the Python development headers and library available on your
system, which needs to be a Python 2.7 version or a Python 3.x version. Since support for Python 2.x has ended, using
Python 3.x is strongly recommended. See lib/python/README for additional details.

CMake build

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

Without this setting, CMake will guess the default Python version 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.

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 or install a binary package provided by
your operating system.

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.

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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 invokes 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.

3.7.12 ADIOS package

The 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 up-
dated 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_ADIOS=yes

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

make yes-adios

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

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

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3.7.13 ATC package

The ATC package requires the MANYBODY package also be installed.

CMake build
No additional settings are needed besides -D PKG_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 invokes 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.
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 C++ compiler (settings as␣
,→with "make serial")

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

make lib-linalg args="-m g++" # build with GNU Fortran compiler

3.7.14 AWPMD package

CMake build
No additional settings are needed besides -D PKG_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

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lammps/src dir, using a command like these, which simply invokes 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
latter 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 C++ compiler (settings as␣
,→with "make serial")

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

make lib-linalg args="-m g++" # build with GNU C++ compiler

3.7.15 COLVARS package

This package enables the use of the Colvars module included in the LAMMPS source distribution.

CMake build
This is the recommended build procedure for using Colvars in LAMMPS. No additional settings are nor-
mally needed besides -D PKG_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 invokes the lib/colvars/
Install.py script with the specified args:

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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 Lep-
ton objects if enabled) and the specification file lib/colvars/Makefile.lammps. The latter is auto-
generated, and normally does not need to be edited.

3.7.16 ELECTRODE package

This package depends on the KSPACE package.

CMake build
No additional settings are needed besides -D PKG_KSPACE=yes and -D PKG_ELECTRODE=yes.

Traditional make
Before building LAMMPS, you must configure the ELECTRODE support libraries and settings in lib/
electrode. You can do this manually, if you prefer, or do it in one step from the lammps/src dir, using
a command like these, which simply invokes the lib/electrode/Install.py script with the specified
args:

make lib-electrode # print help message

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

make lib-electrode args="-m mpi" # build with default MPI compiler␣

,→(settings as with "make mpi")

Note that the Makefile.lammps file has settings for the BLAS and LAPACK linear algebra libraries.
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:

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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

The package itself is activated with make yes-KSPACE and make yes-ELECTRODE

3.7.17 ML-PACE package

This package requires a library that can be downloaded and built in lib/pace or somewhere else, which must be done
before building LAMMPS with this package. The code for the library can be found at: https://github.com/ICAMS/
lammps-user-pace/

CMake build
By default the library will be downloaded from the git repository and built automatically when the ML-
PACE package is enabled with -D PKG_ML-PACE=yes. The location for the sources may be customized by
setting the variable PACELIB_URL when configuring with CMake (e.g. to use a local archive on machines
without internet access). Since CMake checks the validity of the archive with md5sum you may also need
to set PACELIB_MD5 if you provide a different library version than what is downloaded automatically.

Traditional make
You can download and build the ML-PACE library in one step from the lammps/src dir, using these
commands, which invoke the lib/pace/Install.py script.

make lib-pace # print help message

make lib-pace args="-b" # download and build the default␣
,→version in lib/pace

You should not need to edit the lib/pace/Makefile.lammps file.

3.7.18 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
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

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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 libplumed-
Kernel.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_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 re-
lease 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 li-
brary 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”. If you want to switch the linkage mode, just re-run
CMake with a different setting. For a discussion of PLUMED linkage modes, please see above. When
DOWNLOAD_PLUMED is enabled the static linkage mode is recommended.

Traditional make
PLUMED needs to be installed before the 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␣

(continues on next page)

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(continued from previous page)

,→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 PLUMED package and compile LAMMPS in the usual manner:

make yes-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 PLUMED package with “make yes-plumed” to update the required makefile settings
with the changes in the lib/plumed folder.

3.7.19 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.

CMake build
No additional settings are needed besides -D PKG_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 invokes 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

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for your system, which should define an EXTRAMAKE variable to specify a corresponding Makefile.
lammps.<machine> file.

3.7.20 ML-HDNNP package

To build with the ML-HDNNP package it is required to download and build the external n2p2 library v2.1.4 (or
higher). The LAMMPS build process offers an automatic download and compilation of n2p2 or allows you to choose
the installation directory of n2p2 manually. Please see the boxes below for the CMake and traditional build system for
detailed information.
In case of a manual installation of n2p2 you only need to build the n2p2 core library libnnp and interface library
libnnpif. When using GCC it should suffice to execute make libnnpif in the n2p2 src directory. For more details
please see lib/hdnnp/README and the n2p2 build documentation.

CMake build

-D DOWNLOAD_N2P2=value # download n2p2 for build, value = no (default) or␣

,→yes

-D N2P2_DIR=path # n2p2 base directory (only needed if a custom␣

,→location)

If DOWNLOAD_N2P2 is set, the n2p2 library will be downloaded and built inside the CMake build directory.
If the n2p2 library is already on your system (in a location CMake cannot find it), set the N2P2_DIR to
path where n2p2 is located. If n2p2 is located directly in lib/hdnnp/n2p2 it will be automatically found
by CMake.

Traditional make
You can download and build the n2p2 library manually if you prefer; follow the instructions in lib/
hdnnp/README. You can also do it in one step from the lammps/src dir, using a command like these,
which simply invokes the lib/hdnnp/Install.py script with the specified args:

make lib-hdnnp # print help message

make lib-hdnnp args="-b" # download and build in lib/hdnnp/n2p2-...
make lib-hdnnp args="-b -v 2.1.4" # download and build specific version
make lib-hdnnp args="-p /usr/local/n2p2" # use the existing n2p2 installation␣
,→in /usr/local/n2p2

Note that 3 symbolic (soft) links, includelink, liblink and Makefile.lammps, will be created in lib/
hdnnp to point to n2p2/include, n2p2/lib and n2p2/lib/Makefile.lammps-extra, respectively.
When LAMMPS is built in src it will use these links.

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3.7.21 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 OPENMP package, as it can be used in tandem with the INTEL
package to good effect, as explained on the INTEL package 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 OPENMP 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 INTEL
package.

CMake build

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

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

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/INTEL/README for
additional 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

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. How-
ever, the code also compiles, links, and runs with other compilers / hardware and without TBB and MKL.

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3.7.22 MDI package

CMake build

-D DOWNLOAD_MDI=value # download MDI Library for build, value = no␣

,→(default) or yes

Traditional make
Before building LAMMPS, you must build the MDI Library in lib/mdi. You can do this by executing a
command like one of the following from the lib/mdi directory:

python Install.py -m gcc # build using gcc compiler

python Install.py -m icc # build using icc compiler

The build should produce two files: lib/mdi/includelink/mdi.h and lib/mdi/liblink/libmdi.

so.

3.7.23 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_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 invokes 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 nec-
essary, 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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3.7.24 MOLFILE package

CMake build

-D MOLFILE_INCLUDE_DIR=path # (optional) path where VMD molfile plugin␣

,→headers are installed

-D PKG_MOLFILE=yes

Using -D PKG_MOLFILE=yes enables the package, and setting -D MOLFILE_INCLUDE_DIR allows to pro-
vide 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 typ-
ically 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 com-
patible 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.

3.7.25 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_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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3.7.26 OPENMP package

CMake build
No additional settings are required besides -D PKG_OPENMP=yes. If CMake detects OpenMP compiler
support, the OPENMP code will be compiled with multi-threading support enabled, otherwise as opti-
mized serial code.

Traditional make
To enable multi-threading support in the OPENMP 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.

Adding OpenMP support on macOS

Apple offers the Xcode package and IDE for compiling software on macOS, so you have likely installed it to compile
LAMMPS. Their compiler is based on Clang <https://clang.llvm.org/>, but while it is capable of processing OpenMP
directives, the necessary header files and OpenMP runtime library are missing. The R developers <https://www.r-
project.org/> have figured out a way to build those in a compatible fashion. One can download them from https:
//mac.r-project.org/openmp/. Simply adding those files as instructed enables the Xcode C++ compiler to compile
LAMMPS with -D BUILD_OMP=yes.

3.7.27 QMMM package

For using LAMMPS to do QM/MM simulations via the 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 QMMM
would be:

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cmake -C ../cmake/presets/basic.cmake -D PKG_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.

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 invokes 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
latter 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 corresponding 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.

3.7.28 ML-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.
The automatic download will from within CMake will download the non-commercial use version.

CMake build

-D DOWNLOAD_QUIP=value # download QUIP library for build, value = no␣

,→(default) or yes

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

,→location)

CMake will try to download and build the QUIP library from GitHub, if it is not found on the local machine.
This requires to have git installed. It will use the same compilers and flags as used for compiling LAMMPS.

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Currently this is only supported for the GNU and the Intel compilers. Set the QUIP_LIBRARY variable if
you want to use a previously compiled and installed QUIP library and CMake cannot find it.

Traditional make
The download/build procedure for the QUIP library, described in lib/quip/README file requires set-
ting two environment 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.

3.7.29 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),
SCAFACOS_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 invokes 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.

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3.7.30 MACHDYN 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 direc-
tory. If the Eigen3 library is already on your system (in a location where CMake cannot find it), set
EIGEN3_INCLUDE_DIR to the directory the Eigen3 include file is in.

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 invokes
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.

3.7.31 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_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

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of the provided files work, you will need to edit the Makefile.lammps file. See lib/vtk/README for
details.

3.8 Build the LAMMPS documentation

Depending on how you obtained LAMMPS and whether you have built the manual yourself, this directory has a number
of sub-directories and files. Here is a list with descriptions:

README # brief info about the documentation

src # content files for LAMMPS documentation
html # HTML version of the LAMMPS manual (see html/Manual.html)
utils # tools and settings for building the documentation
lammps.1 # man page for the lammps command
msi2lmp.1 # man page for the msi2lmp command
Manual.pdf # large PDF version of entire manual
LAMMPS.epub # Manual in ePUB e-book format
LAMMPS.mobi # Manual in MOBI e-book format
docenv # virtualenv folder for processing the manual sources
doctrees # temporary data from processing the manual
doxygen # doxygen configuration and output
.gitignore # list of files and folders to be ignored by git
doxygen-warn.log # logfile with warnings from running doxygen
github-development-workflow.md # notes on the LAMMPS development workflow

If you downloaded LAMMPS as a tarball from the LAMMPS website, the html folder and the PDF files should be
included.
If you downloaded LAMMPS from the public git repository, then the HTML and PDF files are not included. You can
build the HTML or PDF files yourself, by typing make html or make pdf in the doc folder. This requires various
tools and files. Some of them have to be installed (see below). For the rest the build process will attempt to download
and install them into a python virtual environment and local folders.
A current version of the manual (latest patch release, that is the state of the release branch) is is available online at: https:
//docs.lammps.org/. A version of the manual corresponding to the ongoing development (that is the state of the develop
branch) is available online at: https://docs.lammps.org/latest/ A version of the manual corresponding to the latest stable
LAMMPS release (that is the state of the stable branch) is available online at: https://docs.lammps.org/stable/

3.8.1 Build using GNU make

The LAMMPS manual is written in reStructuredText format which can be translated to different output format using
the Sphinx document generator tool. It also incorporates programmer documentation extracted from the LAMMPS
C++ sources through the Doxygen program. Currently the translation to HTML, PDF (via LaTeX), ePUB (for many
e-book readers) and MOBI (for Amazon Kindle readers) are supported. For that to work a Python 3 interpreter, the
doxygen tools and internet access to download additional files and tools are required. This download is usually only
required once or after the documentation folder is returned to a pristine state with make clean-all.
For the documentation build a python virtual environment is set up in the folder doc/docenv and various python
packages are installed into that virtual environment via the pip tool. For rendering embedded LaTeX code also the
MathJax JavaScript engine needs to be downloaded. If you need to pass additional options to the pip commands to work
(e.g. to use a web proxy or to point to additional SSL certificates) you can set them via the PIP_OPTIONS environment
variable or uncomment and edit the PIP_OPTIONS setting at beginning of the makefile.
The actual translation is then done via make commands in the doc folder. The following make commands are available:

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make html # generate HTML in html dir using Sphinx

make pdf # generate PDF as Manual.pdf using Sphinx and PDFLaTeX
make epub # generate LAMMPS.epub in ePUB format using Sphinx
make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert

make fasthtml # generate approximate HTML in fasthtml dir using Sphinx

# some Sphinx extensions do not work correctly with this

make clean # remove intermediate RST files created by HTML build

make clean-all # remove entire build folder and any cached data

make anchor_check # check 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

3.8.2 Build using CMake

It is also possible to create the HTML version (and only 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 cmake --build . --target install. The documentation build is
included in the default build target, but can also be requested independently with cmake --build . --target doc.
If you need to pass additional options to the pip commands to work (e.g. to use a web proxy or to point to additional
SSL certificates) you can set them via the PIP_OPTIONS environment variable.

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

3.8.3 Prerequisites for HTML

To run the HTML documentation build toolchain, python 3, git, doxygen, and virtualenv have to be installed locally.
Here are instructions for common setups:

Ubuntu

sudo apt-get install git doxygen

RHEL or CentOS (Version 7.x)

sudo yum install git doxygen

Fedora or RHEL/CentOS (8.x or later)

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sudo dnf install git doxygen

macOS
Python 3
If Python 3 is not available on your macOS system, you can download the latest Python 3 macOS package
from https://www.python.org and install it. This will install both Python 3 and pip3.

3.8.4 Prerequisites for PDF

In addition to the tools needed for building the HTML format manual, a working LaTeX installation with support for
PDFLaTeX and a selection of LaTeX styles/packages are required. To run the PDFLaTeX translation the latexmk
script needs to be installed as well.

3.8.5 Prerequisites for ePUB and MOBI

In addition to the tools needed for building the HTML format manual, a working LaTeX installation with a few add-
on LaTeX packages as well as the dvipng tool are required to convert embedded math expressions transparently into
embedded images.
For converting the generated ePUB file to a MOBI format file (for e-book readers, like Kindle, that cannot read ePUB),
you also need to have the ebook-convert tool from the “calibre” software installed. https://calibre-ebook.com/ Typing
make mobi will first create the ePUB file and then convert it. On the Kindle readers in particular, you also have support
for PDF files, so you could download and view the PDF version as an alternative.

3.8.6 Instructions for Developers

When adding new styles or options to the LAMMPS code, corresponding documentation is required and either existing
files in the src folder need to be updated or new files added. These files are written in reStructuredText markup for
translation with the Sphinx tool.
Before contributing any documentation, please check that both the HTML and the PDF format documentation can
translate without errors. During testing the html translation, you may use the make fasthtml command which does
an approximate translation (i.e. not all Sphinx features and extensions will work), but runs very fast because it will
only translate files that have been changed since the last make fasthtml command.
Please also check the output to the console for any warnings or problems. There will be multiple tests run automatically:
• A test for correctness of all anchor labels and their references
• A test that all LAMMPS packages (= folders with sources in lammps/src) are documented and listed. A typical
warning shows the name of the folder with the suspected new package code and the documentation files where
they need to be listed:

Found 88 packages
Package NEWPACKAGE missing in Packages_list.rst
Package NEWPACKAGE missing in Packages_details.rst

• A test that only standard, printable ASCII text characters are used. This runs the command env LC_ALL=C grep
-n '[^ -~]' src/*.rst and thus prints all offending lines with filename and line number prepended to the

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screen. Special characters like Greek letters (α σ ε), super- or subscripts (x2 ULJ ), mathematical expressions
( 12 N x → ∞), or the Angstrom symbol (Å) should be typeset with embedded LaTeX (like this :math:`\
alpha \sigma \epsilon`, :math:`x^2 \mathrm{E}_{LJ}`, :math:`\frac{1}{2}\mathrm{N} x\to\
infty`, or :math:`\AA`).
• Embedded LaTeX is rendered in HTML output with MathJax and in PDF output by passing the embedded text
to LaTeX. Some care has to be taken, though, since there are limitations which macros and features can be used
in either mode, so it is recommended to always check whether any new or changed documentation does translate
and render correctly with either output.
• A test whether all styles are documented and listed in their respective overview pages. A typical output with
warnings looks like this:

Parsed style names w/o suffixes from C++ tree in ../src:

Angle styles: 21 Atom styles: 24
Body styles: 3 Bond styles: 17
Command styles: 41 Compute styles: 143
Dihedral styles: 16 Dump styles: 26
Fix styles: 223 Improper styles: 13
Integrate styles: 4 Kspace styles: 15
Minimize styles: 9 Pair styles: 234
Reader styles: 4 Region styles: 8
Compute style entry newcomp is missing or incomplete in Commands_compute.rst
Compute style entry newcomp is missing or incomplete in compute.rst
Fix style entry newfix is missing or incomplete in Commands_fix.rst
Fix style entry newfix is missing or incomplete in fix.rst
Pair style entry new is missing or incomplete in Commands_pair.rst
Pair style entry new is missing or incomplete in pair_style.rst
Found 6 issue(s) with style lists

In addition, there is the option to run a spellcheck on the entire manual with make spelling. This requires a library
called enchant. To avoid printing out false positives (e.g. keywords, names, abbreviations) those can be added to the
file lammps/doc/utils/sphinx-config/false_positives.txt.

3.9 Notes for building LAMMPS on Windows

• General remarks
• Running Linux on Windows
• Using GNU GCC ported to Windows
• Using Visual Studio
• Using Intel oneAPI compilers and libraries
• Using a cross-compiler

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3.9.1 General remarks

LAMMPS is developed and tested primarily on Linux machines. The vast majority of HPC clusters and supercomputers
today run on Linux as well. While portability to other platforms is desired, it is not always achieved. That is sometimes
due to non-portable code in LAMMPS itself, but more often due to portability limitations of external libraries and tools
required to build a specific feature or package. The LAMMPS developers are dependent on LAMMPS users giving
feedback and providing assistance in resolving portability issues. This is particularly true for compiling LAMMPS
on Windows, since this platform has significant differences in some low-level functionality. As of LAMMPS version
14 December 2021, large parts of LAMMPS can be compiled natively with the Microsoft Visual C++ Compilers. As
of LAMMPS version 31 May 2022, also the Intel oneAPI compilers can compile large parts of LAMMPS natively
on Windows. This is mostly facilitated by using the Platform abstraction functions in the platform namespace and
CMake.
Before trying to build LAMMPS on Windows yourself, please consider the pre-compiled Windows installer packages
and see if they are sufficient for your needs.

3.9.2 Running Linux on Windows

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 sufficiently up-to-date Windows 10 or Windows 11 installation - consider using the Windows subsystem for
Linux. This optional Windows feature allows you to run the bash shell of a Linux system (Ubuntu by default) from
within Windows and from there on, you can pretty much use that shell like you are running on a regular Ubuntu Linux
machine (e.g. installing software via apt-get and more). For more details on that, please see this tutorial.

3.9.3 Using a GNU GCC ported to Windows

One option for compiling LAMMPS on Windows natively is to install a Bash shell, Unix shell utilities, Perl, Python,
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 forum at MatSci, or file them as an issue or pull request on the LAMMPS GitHub project.

3.9.4 Using Microsoft Visual Studio

Following the integration of the platform namespace into the LAMMPS code base, portability of LAMMPS for native
compilation on Windows using Visual Studio has been significantly improved. This has been tested with Visual Studio
2019 (aka version 16) and Visual Studio 2022 (aka version 17). We strongly recommend using Visual Studio 2022
version 17.1 or later. Not all features and packages in LAMMPS are currently supported out of the box, but a preset
cmake/presets/windows.cmake is provided that contains the packages that have been compiled successfully so far.
You must use the CMake based build procedure, since there is no support for GNU make or the Unix shell utilities
required for the GNU make build procedure.

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It is possible to use both the integrated CMake support of the Visual Studio IDE or use an external CMake installation
(e.g. downloaded from cmake.org) to create build files and compile LAMMPS from the command line.
Compilation via command line and unit tests are checked automatically for the LAMMPS development branch through
GitHub Actions.

Note: Versions of Visual Studio before version 17.1 may scan the entire LAMMPS source tree and likely miss the
correct master CMakeLists.txt and get confused since there are multiple files of that name in different folders but
none in top level folder.

Please note, that for either approach CMake will create a so-called “multi-configuration” build environment, and the
command lines for building and testing LAMMPS must be adjusted accordingly.
The LAMMPS cmake folder contains a CMakeSettings.json file with build configurations for MSVC compilers and
the MS provided Clang compiler package in Debug and Release mode.
To support running in parallel you can compile with OpenMP enabled using the OPENMP package or install Microsoft
MPI (including the SDK) and compile LAMMPS with MPI enabled.

Note: This is work in progress and you should contact the LAMMPS developers via GitHub or the LAMMPS forum
at MatSci, if you have questions or LAMMPS specific problems.

3.9.5 Using Intel oneAPI Compilers and Libraries

New in version 31May2022.

After installing the Intel oneAPI base toolkit and the HPC toolkit, it is also possible to compile large parts of LAMMPS
natively on Windows using Intel compilers. The HPC toolkit provides two sets of C/C++ and Fortran compilers: the
so-called “classic” compilers (icl.exe and ifort.exe) and newer, LLVM based compilers (icx.exe and ifx.
exe). In addition to the compilers and their dependent modules, also the thread building blocks (TBB) and the math
kernel library (MKL) need to be installed. Two presets (cmake/presets/windows-intel-llvm.cmake and cmake/
presets/windows-intel-classic.cmake) are provided for selecting the LLVM based or classic compilers, respec-
tively. The preset cmake/presets/windows.cmake enables compatible packages that are not dependent on additional
features or libraries. You must use the CMake based build procedure and use Ninja as build tool. For compiling from
the command prompt, thus both CMake and Ninja-build binaries must be installed. It is also possible to use Visual
Studio, if it is started (devenv.exe) from a command prompt that has the Intel oneAPI compilers enabled. The Visual
Studio settings file in the cmake folder contains configurations for both compiler variants in debug and release settings.
Those will use the CMake and Ninja binaries bundled with Visual Studio, thus a separate installation is not required.

Known Limitations
In addition to portability issues with several packages and external libraries, the classic Intel compilers are currently
not able to compile the googletest libraries and thus enabling the -DENABLE_TESTING option will result in compilation
failure. The LLVM based compilers are compatible.

Note: This is work in progress and you should contact the LAMMPS developers via GitHub or the LAMMPS forum
at MatSci, if you have questions or LAMMPS specific problems.

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3.9.6 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 cre-
ated by the LAMMPS developers. Because of that, this is probably the currently best tested and supported way to build
LAMMPS executables for Windows. A CMake preset selecting all packages compatible with this cross-compilation
build is provided. The GPU package can only be compiled with OpenCL support. To compile with MPI support, a pre-
compiled library and the corresponding header files are required. When building with CMake the matching package
will be downloaded automatically, but MPI support has to be explicitly enabled with -DBUILD_MPI=on.
Please keep in mind, though, that this only applies to compiling LAMMPS. Whether the resulting binaries do work
correctly is rarely 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.

3.10 Notes for saving disk space when building LAMMPS from
source

LAMMPS is a large software project with a large number of source files, extensive documentation, and a large collection
of example files. When downloading LAMMPS by cloning the git repository from GitHub this will by default also
download the entire commit history since September 2006. Compiling LAMMPS will add the storage requirements of
the compiled object files and libraries to the tally.
In a user account on an HPC cluster with filesystem quotas or in other environments with restricted disk space capacity
it may be needed to reduce the storage requirements. Here are some suggestions:
• Create a so-called shallow repository by cloning only the last commit instead of the full project history by
using git clone [email protected]:lammps/lammps --depth=1 --branch=develop. This reduces the
downloaded size to about half. With --depth=1 it is not possible to check out different versions/branches of
LAMMPS, using --depth=1000 will make multiple recent versions available at little extra storage needs (the
entire git history had nearly 30,000 commits in fall 2021).
• Download a tar archive from either the download section on the LAMMPS homepage or from the LAMMPS
releases page on GitHub these will not contain the git history at all.
• Build LAMMPS without the debug flag (remove -g from the machine makefile or use
-DCMAKE_BUILD_TYPE=Release) or use the strip command on the LAMMPS executable when no
more debugging would be needed. The strip command may also be applied to the LAMMPS shared library.
The static library may be deleted entirely.
• Delete compiled object files and libraries after copying the LAMMPS executable to a permanent location. When
using the traditional build process, one may use make clean-<machine> or make clean-all to delete object
files in the src folder. For CMake based builds, one may use make clean or just delete the entire build folder.
• The folders containing the documentation tree (doc), the examples (examples) are not needed to build and run
LAMMPS and can be safely deleted. Some files in the potentials folder are large and may be deleted, if not
needed. The largest of those files (occupying about 120 MBytes combined) will only be downloaded on demand,
when the corresponding package is installed.
• When using the CMake build procedure, the compilation can be done on a (local) scratch storage that will not
count toward the quota. A local scratch file system may offer the additional benefit of speeding up creating
object files and linking with libraries compared to a networked file system. Also with CMake (and unlike with
the traditional make) it is possible to compile LAMMPS executables with different settings and packages included
from the same source tree since all the configuration information is stored in the build folder. So it is not necessary
to have multiple copies of LAMMPS.

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3.11 Development build options

The build procedures in LAMMPS offers a few extra options which are useful during development, testing or debugging.

3.11.1 Monitor compilation flags (CMake only)

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

3.11.2 Enable static code analysis with clang-tidy (CMake only)

The clang-tidy tool is a static code analysis tool to diagnose (and potentially fix) typical programming errors or coding
style violations. It has a modular framework of tests that can be adjusted to help identifying problems before they
become bugs and also assist in modernizing large code bases (like LAMMPS). It can be enabled for all C++ code with
the following CMake flag

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

With this flag enabled all source files will be processed twice, first to be compiled and then to be analyzed. Please note
that the analysis can be significantly more time consuming than the compilation itself.

3.11.3 Report missing and unneeded ‘#include’ statements (CMake only)

The conventions for how and when to use and order include statements in LAMMPS are documented in LAMMPS
programming style and requirements for contributions. To assist with following these conventions one can use the
Include What You Use tool. This tool is still under development and for large and complex projects like LAMMPS
there are some false positives, so suggested changes need to be verified manually. It is recommended to use at least
version 0.16, which has much fewer incorrect reports than earlier versions. To install the IWYU toolkit, you need to
have the clang compiler and its development package installed. Download the IWYU version that matches the version
of the clang compiler, configure, build, and install it.
The necessary steps to generate the report can be enabled via a CMake variable during CMake configuration.

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

This will check if the required binary (include-what-you-use or iwyu) and python script script (iwyu-tool or iwyu_tool
or iwyu_tool.py) can be found in the path. The analysis can then be started with:

make iwyu

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This may first run some compilation, as the analysis is dependent on recording all commands required to do the com-
pilation.

3.11.4 Address, Undefined Behavior, and Thread Sanitizer Support (CMake only)

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). 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

3.11.5 Code Coverage and Unit Testing (CMake only)

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 scripts and inputs for integration, run, and regression testing are maintained in a separate repository of the
LAMMPS project on GitHub.
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 (if those are not found locally a recent version will be downloaded and compiled
along with LAMMPS and the test program) to compile and will download and compile a specific recent version of the
Googletest C++ test framework for implementing the tests.

Software version requirements for testing

The compiler and library version requirements for the testing framework are more strict than for the main part of
LAMMPS. For example the default GNU C++ and Fortran compilers of RHEL/CentOS 7.x (version 4.8.x) are not
sufficient. The CMake configuration will try to detect incompatible versions and either skip incompatible tests or
stop with an error. Also the number of tests will depend on installed LAMMPS packages, development environment,
operating system, and configuration settings.

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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: RunLammps
1/563 Test #1: RunLammps .......................................... Passed 0.28␣
,→sec

Start 2: HelpMessage
2/563 Test #2: HelpMessage ........................................ Passed 0.06␣
,→sec

Start 3: InvalidFlag
3/563 Test #3: InvalidFlag ........................................ Passed 0.06␣
,→sec

Start 4: Tokenizer
4/563 Test #4: Tokenizer .......................................... Passed 0.05␣
,→sec

Start 5: MemPool
5/563 Test #5: MemPool ............................................ Passed 0.05␣
,→sec

Start 6: ArgUtils
6/563 Test #6: ArgUtils ........................................... Passed 0.05␣
,→sec

[...]
Start 561: ImproperStyle:zero
561/563 Test #561: ImproperStyle:zero ................................. Passed 0.07␣
,→sec

Start 562: TestMliapPyUnified

562/563 Test #562: TestMliapPyUnified ................................. Passed 0.16␣
,→sec

Start 563: TestPairList

563/563 Test #563: TestPairList ....................................... Passed 0.06␣
,→sec

100% tests passed, 0 tests failed out of 563

Label Time Summary:

generated = 0.85 sec*proc (3 tests)
noWindows = 4.16 sec*proc (2 tests)
slow = 78.33 sec*proc (67 tests)
unstable = 28.23 sec*proc (34 tests)

Total Test time (real) = 132.34 sec

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

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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>
-L <regex> run subset of tests with a label matching the regular expression <regex>
-LE <regex> exclude subset of tests with a label 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. The tests will adapt to the compilation settings of LAMMPS, so that tests will be skipped if prerequisite
features are not available in LAMMPS.

Work in Progress
The unit test framework was added in spring 2020 and is under active development. The coverage is not complete and
will be expanded over time. Preference is given to parts of the code base that are easy to test or commonly used.

Tests for styles of the same kind of style (e.g. pair styles or bond styles) are performed with the same test executable
using different input files in YAML format. So to add a test for another style of the same kind it may be sufficient to add
a suitable YAML file. Detailed instructions for adding tests are provided in the Programmer Guide part of the manual.

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 command,
and kspace_style command. Since these all share common interfaces, it is possible to write generic test programs 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:

$ 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)
(continues on next page)

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(continued from previous page)

[ 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

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.
Some of the force style tests are rather slow to run and some are very sensitive to small differences like CPU architecture,
compiler toolchain, compiler optimization. Those tests are flagged with a “slow” and/or “unstable” label, and thus those
tests can be selectively excluded with the -LE flag or selected with the -L flag.

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, OPENMP and 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

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(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 OPENMP 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.
• 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.

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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.

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

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3.11.6 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 properly on Unix-like operating and file systems.
The following options are available.

make check-whitespace # search for files with whitespace issues

make fix-whitespace # correct whitespace issues in files
make check-homepage # search for files with old LAMMPS homepage URLs
make fix-homepage # correct LAMMPS homepage URLs in files
make check-errordocs # search for deprecated error docs in header files
make fix-errordocs # remove error docs in header files
make check-permissions # search for files with permissions issues
make fix-permissions # correct permissions issues in files
make check # run all check targets from above

These should help to make source and documentation files conforming to some the coding style preferences of the
LAMMPS developers.

3.11.7 Clang-format support

For the code in the unittest and src trees we are transitioning to use the clang-format tool to assist with having
a consistent source code formatting style. The clang-format command bundled with Clang version 8.0 or later is
required. The configuration is in files called .clang-format in the respective folders. Since the modifications from
clang-format can be significant and - especially for “legacy style code” - they are not always improving readability, a
large number of files currently have a // clang-format off at the top, which will disable the processing. As of fall
2021 all files have been either “protected” this way or are enabled for full or partial clang-format processing. Over
time, the “protected” files will be refactored and updated so that clang-format may be applied to them as well.
It is recommended for all newly contributed files to use the clang-format processing while writing the code or do the
coding style processing (including the scripts mentioned in the previous paragraph)
If clang-format is available, files can be updated individually with commands like the following:

clang-format -i some_file.cpp

The following target are available for both, GNU make and CMake:

make format-src # apply clang-format to all files in src and the package folders
make format-tests # apply clang-format to all files in the unittest tree

3.11.8 GitHub command line interface

GitHub is developing a tool for the command line that interacts with the GitHub website via a command called gh.
This can be extremely convenient when working with a Git repository hosted on GitHub (like LAMMPS). It is thus
highly recommended to install it when doing LAMMPS development.
The capabilities of the gh command is continually expanding, so please see the documentation at https://cli.github.
com/manual/

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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 (see note below). The name of the LAMMPS executable is either
lmp or lmp_<machine> with <machine> being the machine string used when compiling LAMMPS. This is required
when compiling LAMMPS with the traditional build system (e.g. with make mpi), but optional when using CMake
to configure and build LAMMPS:

lmp_serial -in in.file

lmp_serial < in.file
lmp -in in.file
lmp < in.file
/path/to/lammps/src/lmp_serial -i in.file
mpirun -np 4 lmp_mpi -in in.file
mpiexec -np 4 lmp -in in.file
mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file
mpiexec -n 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 or mpiexec; 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
screen and logfile output 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 Common Problems 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

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floating-point math can cause slight differences and an eventual divergence of molecular dynamics trajectories. See
the Errors common 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.
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 com-
mand. 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
• -mdi
• -m or -mpicolor
• -c or -cite
• -nc or -nocite
• -pk or -package
• -p or -partition
• -pl or -plog

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• -ps or -pscreen
• -ro or -reorder
• -r2data or -restart2data
• -r2dump or -restart2dump
• -sc or -screen
• -sr or skiprun
• -sf or -suffix
• -v or -var
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 but recommended 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. With many MPI implementations I/O redirection also works in parallel, but using
the -in flag will always work.
Note that this is a required switch when running LAMMPS in multi-partition mode, since multiple processors cannot
all read from stdin concurrently. The file name may be “none” for starting multi-partition calculations without reading
an initial input file from the library interface.

-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 the the KOKKOS package page, 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 OPENMP packages, for testing or
benchmarking purposes.
Additional optional keyword/value pairs can be specified which determine how Kokkos will use the underlying hardware
on your platform. These settings apply to each MPI task you launch via the mpirun or mpiexec command. You may

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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 KOKKOS package doc page.
• d or device
• g or gpus
• t or threads
• n or numa

device Nd

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.

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-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.

-mdi ‘multiple flags’

This flag is only recognized and used when LAMMPS has support for the MolSSI Driver Interface (MDI) included as
part of the MDI package. This flag is specific to the MDI library and controls how LAMMPS interacts with MDI. There
are usually multiple flags that have to follow it and those have to be placed in quotation marks. For more information
about how to launch LAMMPS in MDI client/server mode please refer to the MDI Howto.

-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 ex-
ecutable (another application may set this value in a different way). LAMMPS and the other executable(s) perform
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.

-cite style or file name

Select how and where to output a reminder about citing contributions to the LAMMPS code that were used during the
run. Available keywords for styles are “both”, “none”, “screen”, or “log”. Any other keyword will be considered a
file name to write the detailed citation info to instead of logfile or screen. Default is the “log” style where there is a
short summary in the screen output and detailed citations in BibTeX format in the logfile. The option “both” selects
the detailed output for both, “none”, the short output for both, and “screen” will write the detailed info to the screen
and the short version to the log file. If a dedicated citation info file is requested, the screen and log file output will be
in the short format (same as with “none”).
See the citation page for more details on how to correctly reference and cite LAMMPS.

-nocite
Disable generating a citation reminder (see above) at all.

-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 INTEL and OPENMP 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.

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-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 proces-
sors 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 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
(-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 General tips 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

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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
file command for how to output info on the final assignment of physical processors to the LAMMPS simulation domain.

-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 page for details. This includes its optional key-
word/value settings.

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-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 documentation 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 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 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.

-skiprun
Insert the command timer timeout 0 every 1 at the beginning of an input file or after a clear command. This has the
effect that the entire LAMMPS input script is processed without executing actual run or minimize and similar commands
(their main loops are skipped). This can be helpful and convenient to test input scripts of long running calculations for
correctness to avoid having them crash after a long time due to a typo or syntax error in the middle or at the end.

-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 INTEL package, the “kk” style to the KOKKOS package, the
“opt” style to the OPT package, and the “omp” style to the OPENMP 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 INTEL package if they are installed and available, but
styles for the OPENMP 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.

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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 style, pair style, 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 INTEL package, using this command-line switch also invokes the default 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 OPENMP 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 INTEL package. It will also invoke the default OPENMP 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 com-
mand “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.
See the variable command for more info on defining index and other kinds of variables and the Parsing rules 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.

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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
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

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• 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 pairwise 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 pairwise neighbors and special neighbors that
LAMMPS keeps track of (see the special_bonds command). The number of times neighbor lists were rebuilt is tal-
lied, 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 move-
ment 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.

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

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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 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 -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 OPENMP
packages. To run with 4 threads, you can type this:

lmp -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
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 you can run the executable in serial like in the example above or in parallel using MPI with one of the following
commands:

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mpiexec -localonly 4 lmp -in in.file

mpiexec -np 4 lmp -in in.file

where in.file is the name of your LAMMPS input script. For the latter case, you may be prompted to enter the password
that you set during installation of the MPI library software.
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 -in in.lj

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

mpiexec -localonly 2 lmp -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 calculations by reading commands from a input script (text file), one line at a time. When the input
script ends, LAMMPS exits. This is different from programs that read and process the entire input before starting a
calculation.
Each command causes LAMMPS to take some immediate action without regard for any commands that may be pro-
cessed later. Commands may set an internal variable, read in a file, or run a simulation. These actions can be grouped
into three categories:
a) commands that change a global setting (examples: timestep, newton, echo, log, thermo, restart),
b) commands that add, modify, remove, or replace “styles” that are executed during a “run” (examples: pair_style,
fix, compute, dump, thermo_style, pair_modify), and
c) commands that execute a “run” or perform some other computation or operation (examples: print, run, minimize,
temper, write_dump, rerun, read_data, read_restart)
Commands in category a) have default settings, which means you only need to use the command if you wish to change
the defaults.
In many cases, the ordering of commands in an input script is not important, but can have consequences when the
global state is changed between commands in the c) category. 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

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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 initial-
izes 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
page gives more information on what errors mean. The documentation for each command lists restrictions on how the
command can be used.
You can use the -skiprun command line flag to have LAMMPS skip the execution of any “run”, “minimize”, or similar
commands to check the entire input for correct syntax to avoid crashes on typos or syntax errors in long runs.

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 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.

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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 entire “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 format.
This can be useful for formatting print output to a desired precision:

print "Final energy per atom: $(v_ke_per_atom+v_pe_per_atom:%10.3f) eV/atom"

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 in 1 above. When the lines are concatenated together by LAMMPS (and the
“&” characters and line breaks removed), the combined 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 and do not function as line continuation character. 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
"""

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In each of these cases, the single, double, or triple quotes are removed and the enclosed text stored internally as
a single argument.
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