Intel oneapi/2024.2.0: config/meson.build:78:4: ERROR: Problem encountered: MKL not supported for this compiler. #252
Description
On Ubuntu 22.04.4 LTS, I tried to compile dftd4 main branch using intel oneapi/2024.2.0 and I noticed that the lapack package shipped with MKL cannot be used, so I must do the compilation as below:
$ module load oneapi/2024.2.0
$ sudo apt -y install liblapack-dev
$ pyenv shell dftd4
$ pip list
Package Version
-------------------- -------
beautifulsoup4 4.12.3
cffi 1.16.0
FORD 7.0.5
graphviz 0.20.1
iniconfig 2.0.0
Jinja2 3.1.3
Markdown 3.4.4
markdown-include 0.7.2
markdown-it-py 3.0.0
MarkupSafe 2.1.5
mdurl 0.1.2
meson 1.5.1
packaging 24.1
pcpp 1.30
pip 24.2
pluggy 1.5.0
pycparser 2.21
Pygments 2.17.2
pytest 8.3.2
python-markdown-math 0.8
rich 13.7.0
setuptools 65.5.0
soupsieve 2.5
toposort 1.7
tqdm 4.64.1
# The following steps are run from the top level root directory of the local dftd4 repository
$ CC=icx CXX=icpx FC=ifx MPICC=mpiicx MPICXX=mpiicpx MPIFC=mpiifx proxychains-ng-socks5 meson setup _build -Dapi_v2=true -Dpython=true -Dpython_version=$(pyenv which python)
Version: 1.5.1
Source dir: /home/werner/Public/repo/github.com/dftd4/dftd4.git
Build dir: /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build
Build type: native build
Project name: dftd4
Project version: 3.6.0
Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
Fortran linker for the host machine: ifx ld.bfd 2.38
Host machine cpu family: x86_64
Host machine cpu: x86_64
C compiler for the host machine: icx (intel-llvm 2024.2.0 "Intel(R) oneAPI DPC++/C++ Compiler 2024.2.0 (2024.2.0.20240602)")
C linker for the host machine: icx ld.bfd 2.38
Run-time dependency OpenMP found: YES 5.1
Found pkg-config: YES (/usr/bin/pkg-config) 0.29.2
Run-time dependency lapack found: YES 3.10.0
Library blas found: YES
Found CMake: /home/werner/.pyenv/shims/cmake (3.22.1)
Run-time dependency mctc-lib found: NO (tried pkgconfig and cmake)
Looking for a fallback subproject for the dependency mctc-lib
Executing subproject mctc-lib
mctc-lib| Project name: mctc-lib
mctc-lib| Project version: 0.3.0
mctc-lib| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
mctc-lib| Fortran linker for the host machine: ifx ld.bfd 2.38
mctc-lib| Dependency openmp found: YES 5.1 (cached)
mctc-lib| Run-time dependency json-fortran found: NO (tried pkgconfig and cmake)
mctc-lib| Looking for a fallback subproject for the dependency json-fortran
mctc-lib| Building fallback subproject with default_library=static
mctc-lib| Using subprojects/mctc-lib/subprojects/json-fortran-8.2.5.wrap
mctc-lib| Downloading json-fortran-8.2.5 source from https://github.com/jacobwilliams/json-fortran/archive/refs/tags/8.2.5.tar.gz
Downloading file of unknown size.
Executing subproject mctc-lib:json-fortran-8.2.5
json-fortran-8.2.5| Project name: jsonfortran
json-fortran-8.2.5| Project version: 8.2.5
json-fortran-8.2.5| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
json-fortran-8.2.5| Fortran linker for the host machine: ifx ld.bfd 2.38
json-fortran-8.2.5| Build targets in project: 1
json-fortran-8.2.5| Subproject json-fortran-8.2.5 finished.
mctc-lib| Dependency json-fortran from subproject subprojects/json-fortran-8.2.5 found: YES 8.2.5
mctc-lib| Build targets in project: 4
mctc-lib| Subproject mctc-lib finished.
Dependency mctc-lib from subproject subprojects/mctc-lib found: YES 0.3.0
Run-time dependency multicharge found: NO (tried pkgconfig and cmake)
Looking for a fallback subproject for the dependency multicharge
Executing subproject multicharge
multicharge| Project name: multicharge
multicharge| Project version: 0.2.0
multicharge| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
multicharge| Fortran linker for the host machine: ifx ld.bfd 2.38
multicharge| Dependency openmp found: YES 5.1 (cached)
multicharge| Dependency lapack found: YES 3.10.0 (cached)
multicharge| Run-time dependency blas found: YES 3.10.0
multicharge| Dependency mctc-lib found: YES 0.3.0 (cached)
multicharge| Run-time dependency mstore found: NO (tried pkgconfig and cmake)
multicharge| Looking for a fallback subproject for the dependency mstore
Executing subproject multicharge:mstore
mstore| Project name: mstore
mstore| Project version: 0.2.0
mstore| Fortran compiler for the host machine: ifx (intel-llvm 2024.2.0 "ifx (IFX) 2024.2.0 20240602")
mstore| Fortran linker for the host machine: ifx ld.bfd 2.38
mstore| Dependency openmp found: YES 5.1 (cached)
mstore| Dependency mctc-lib found: YES 0.3.0 (cached)
mstore| Build targets in project: 9
mstore| Subproject mstore finished.
multicharge| Dependency mstore from subproject subprojects/mstore found: YES 0.2.0
multicharge| Build targets in project: 10
multicharge| Subproject multicharge finished.
Dependency multicharge from subproject subprojects/multicharge found: YES 0.2.0
Program tester.py found: YES (/home/werner/Public/repo/github.com/dftd4/dftd4.git/app/tester.py)
Program config/install-mod.py found: YES (/home/werner/Public/repo/github.com/dftd4/dftd4.git/config/install-mod.py)
Program asciidoctor found: YES (/usr/local/bin/asciidoctor)
Configuring dftd4.1 with command
Dependency mstore found: YES 0.2.0 (cached)
Program /home/werner/.pyenv/versions/dftd4/bin/python (cffi) found: YES (/home/werner/.pyenv/versions/dftd4/bin/python) modules: cffi
Run-time dependency python found: YES 3.11
Configuring _libdftd4.h with command
Configuring _libdftd4.c with command
Build targets in project: 17
dftd4 3.6.0
Subprojects
json-fortran-8.2.5: YES (from mctc-lib)
mctc-lib : YES
mstore : YES (from multicharge)
multicharge : YES
User defined options
api_v2 : true
python : true
python_version : /home/werner/.pyenv/versions/dftd4/bin/python
Found ninja-1.10.1 at /usr/bin/ninja
$ meson test -C _build --print-errorlogs
ninja: Entering directory `/home/werner/Public/repo/github.com/dftd4/dftd4.git/_build'
[1/159] Compiling C object test/api/api-tester.p/example.c.o
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
[113/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_data_en.f90.o
../src/dftd4/data/en.f90(68): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_electronegativity_sym
--------------------^
../src/dftd4/data/en.f90(83): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_electronegativity_num
--------------------^
[117/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_data_covrad.f90.o
../src/dftd4/data/covrad.f90(72): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_covalent_rad_sym
--------------------^
../src/dftd4/data/covrad.f90(87): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_covalent_rad_num
--------------------^
[119/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_version.f90.o
../src/dftd4/version.f90(38): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dftd4_version
--------------------^
[121/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_charge.f90.o
../src/dftd4/charge.f90(35): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_charges
--------------------^
[123/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_utils.f90.o
../src/dftd4/utils.f90(29): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: wrap_to_central_cell
--------------------^
[124/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_cutoff.f90.o
../src/dftd4/cutoff.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_lattice_points_cutoff
--------------------^
[126/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_ncoord.f90.o
../src/dftd4/ncoord.f90(45): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_coordination_number
--------------------^
[130/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_damping_rational.f90.o
../src/dftd4/damping/rational.f90(61): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion2
--------------------^
../src/dftd4/damping/rational.f90(282): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion3
--------------------^
../src/dftd4/damping/rational.f90(332): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion2
--------------------^
../src/dftd4/damping/rational.f90(397): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion3
--------------------^
[133/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_model.f90.o
../src/dftd4/model.f90(115): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: d4_ref
--------------------^
../src/dftd4/model.f90(128): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_with_checks
--------------------^
../src/dftd4/model.f90(278): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_no_checks
--------------------^
../src/dftd4/model.f90(417): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: weight_references
--------------------^
../src/dftd4/model.f90(548): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_atomic_c6
--------------------^
../src/dftd4/model.f90(645): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_polarizibilities
--------------------^
[136/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_disp.f90.o
../src/dftd4/disp.f90(40): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion
--------------------^
../src/dftd4/disp.f90(129): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_properties
--------------------^
../src/dftd4/disp.f90(173): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion
--------------------^
[137/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_numdiff.f90.o
../src/dftd4/numdiff.f90(36): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion_hessian
--------------------^
[138/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_param.f90.o
../src/dftd4/param.f90(99): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_functionals
--------------------^
../src/dftd4/param.f90(244): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_rational_damping_name
--------------------^
../src/dftd4/param.f90(265): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_rational_damping_id
--------------------^
[139/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_output.f90.o
../src/dftd4/output.f90(39): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_radii
--------------------^
../src/dftd4/output.f90(72): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_references
--------------------^
../src/dftd4/output.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_system_properties
--------------------^
../src/dftd4/output.f90(173): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_results
--------------------^
../src/dftd4/output.f90(225): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_pairwise
--------------------^
../src/dftd4/output.f90(277): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: ascii_damping_param
--------------------^
../src/dftd4/output.f90(312): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: turbomole_gradlatt
--------------------^
../src/dftd4/output.f90(402): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: turbomole_gradient
--------------------^
../src/dftd4/output.f90(514): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: json_results
--------------------^
../src/dftd4/output.f90(630): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: tagged_result
--------------------^
[142/159] Compiling Fortran object libdftd4.so.3.6.0.p/src_dftd4_api.f90.o
../src/dftd4/api.f90(92): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_version_api
--------------------^
../src/dftd4/api.f90(106): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_error_api
--------------------^
../src/dftd4/api.f90(121): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: delete_error_api
--------------------^
../src/dftd4/api.f90(140): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: check_error_api
--------------------^
../src/dftd4/api.f90(165): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_error_api
--------------------^
../src/dftd4/api.f90(195): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_structure_api
--------------------^
../src/dftd4/api.f90(244): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: delete_structure_api
--------------------^
../src/dftd4/api.f90(263): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: update_structure_api
--------------------^
../src/dftd4/api.f90(306): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_d4_model_api
--------------------^
../src/dftd4/api.f90(342): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: custom_d4_model_api
--------------------^
../src/dftd4/api.f90(380): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: delete_model_api
--------------------^
../src/dftd4/api.f90(400): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: new_rational_damping_api
--------------------^
../src/dftd4/api.f90(434): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: load_rational_damping_api
--------------------^
../src/dftd4/api.f90(471): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: delete_param_api
--------------------^
../src/dftd4/api.f90(491): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion_api
--------------------^
../src/dftd4/api.f90(571): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_numerical_hessian_api
--------------------^
../src/dftd4/api.f90(627): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_pairwise_dispersion_api
--------------------^
../src/dftd4/api.f90(682): remark #7841: DLL IMPORT/EXPORT is not supported on this platform. [DLLEXPORT]
!DEC$ ATTRIBUTES DLLEXPORT :: get_properties_api
--------------------^
[149/159] Linking target test/api/api-tester
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
icx: warning: Use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
[159/159] Linking target test/unit/tester
1/49 dftd4 / app-version OK 0.23s
2/49 dftd4 / app-help OK 0.23s
3/49 dftd4 / app-help-run OK 0.22s
4/49 dftd4 / app-help-param OK 0.21s
5/49 dftd4 / app-param-list OK 0.20s
6/49 dftd4 / app-license OK 0.19s
7/49 dftd4 / app-citation OK 0.18s
8/49 mctc-lib / math OK 0.45s
9/49 mctc-lib / read OK 0.45s
10/49 mctc-lib / read-aims OK 0.44s
11/49 mctc-lib / read-ctfile OK 0.43s
12/49 mctc-lib / read-gaussian OK 0.43s
13/49 mctc-lib / read-genformat OK 0.42s
14/49 mctc-lib / read-pdb OK 0.41s
15/49 mctc-lib / read-qchem OK 0.40s
16/49 mctc-lib / read-qcschema OK 0.40s
17/49 mctc-lib / read-turbomole OK 0.39s
18/49 mctc-lib / read-vasp OK 0.38s
19/49 mctc-lib / read-xyz OK 0.38s
20/49 mctc-lib / symbols OK 0.37s
21/49 mctc-lib / write OK 0.37s
22/49 mctc-lib / write-aims OK 0.36s
23/49 mctc-lib / write-ctfile OK 0.35s
24/49 mctc-lib / write-gaussian OK 0.35s
25/49 mctc-lib / write-genformat OK 0.34s
26/49 mctc-lib / write-pdb OK 0.34s
27/49 mctc-lib / write-qchem OK 0.33s
28/49 mctc-lib / write-turbomole OK 0.32s
29/49 mctc-lib / write-vasp OK 0.31s
30/49 mctc-lib / write-xyz OK 0.31s
31/49 multicharge / wignerseitz OK 0.28s
32/49 dftd4 / app-noargs EXPECTEDFAIL 0.20s exit status 128
33/49 dftd4 / api-test OK 0.19s
34/49 multicharge / ncoord OK 0.45s
35/49 dftd4 / pairwise OK 0.35s
36/49 dftd4 / app-r2scan3c-mod OK 0.42s
37/49 dftd4 / app-r2scan3c-cli OK 0.42s
38/49 dftd4 / app-gradient OK 0.51s
39/49 dftd4 / model OK 0.45s
40/49 dftd4 / app-pair-analysis OK 0.51s
41/49 dftd4 / app-r2scan3c OK 0.55s
42/49 dftd4 / app-properties OK 0.59s
43/49 dftd4 / ncoord OK 0.95s
44/49 multicharge / pbc OK 1.35s
45/49 multicharge / model OK 1.96s
46/49 dftd4 / app-energy OK 1.91s
47/49 dftd4 / param OK 1.80s
48/49 dftd4 / periodic OK 1.98s
49/49 dftd4 / dftd4 FAIL 2.62s exit status 1
>>> MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 LD_LIBRARY_PATH=/home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/:/opt/intel/oneapi/2024.2.0/tbb/2021.13/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/2024.2.0/mpi/2021.13/opt/mpi/libfabric/lib:/opt/intel/oneapi/2024.2.0/mpi/2021.13/lib:/opt/intel/oneapi/2024.2.0/mkl/2024.2/lib:/opt/intel/oneapi/2024.2.0/ippcp/2021.12/lib:/opt/intel/oneapi/2024.2.0/ipp/2021.12/lib:/opt/intel/oneapi/2024.2.0/dpl/2022.6/lib:/opt/intel/oneapi/2024.2.0/dnnl/2024.2/lib:/opt/intel/oneapi/2024.2.0/debugger/2024.2/opt/debugger/lib:/opt/intel/oneapi/2024.2.0/dal/2024.5/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/opt/oclfpga/host/linux64/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/opt/compiler/lib:/opt/intel/oneapi/2024.2.0/compiler/2024.2/lib MESON_TEST_ITERATION=1 MALLOC_PERTURB_=10 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/test/unit/tester dftd4
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stdout:
-2.438100727380593E-003
-0.181515174569810
stderr:
# Testing: dftd4
Starting PBE-D4 ... (1/19)
... PBE-D4 [PASSED]
Starting B97-D4 ... (2/19)
... B97-D4 [PASSED]
Starting TPSS-D4 ... (3/19)
... TPSS-D4 [PASSED]
Starting PWPB95-D4 ... (4/19)
... PWPB95-D4 [PASSED]
Starting B2PLYP-D4 ... (5/19)
... B2PLYP-D4 [PASSED]
Starting PW6B95-D4 ... (6/19)
... PW6B95-D4 [PASSED]
Starting OLYP-D4 ... (7/19)
... OLYP-D4 [PASSED]
Starting PBE0-D4 ... (8/19)
... PBE0-D4 [PASSED]
Starting RPBE-D4-ATM ... (9/19)
... RPBE-D4-ATM [PASSED]
Starting B2GPPLYP-D4-ATM ... (10/19)
... B2GPPLYP-D4-ATM [PASSED]
Starting LH14t-calPBE-D4-ATM ... (11/19)
... LH14t-calPBE-D4-ATM [PASSED]
Starting B1B95-D4-ATM ... (12/19)
... B1B95-D4-ATM [PASSED]
Starting M06L-D4-ATM ... (13/19)
... M06L-D4-ATM [PASSED]
Starting TPSSh-D4-ATM ... (14/19)
... TPSSh-D4-ATM [PASSED]
Starting TPSSh-D4-ATM-AmF3 ... (15/19)
... TPSSh-D4-ATM-AmF3 [FAILED]
Message: Floating point value missmatch
Starting HF-D4-ATM ... (16/19)
... HF-D4-ATM [PASSED]
Starting CAM-B3LYP-D4-ATM ... (17/19)
... CAM-B3LYP-D4-ATM [PASSED]
Starting r2SCAN-3c ... (18/19)
... r2SCAN-3c [PASSED]
Starting Actinides ... (19/19)
... Actinides [FAILED]
Message: Floating point value missmatch
2 test(s) failed!
1
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Summary of Failures:
49/49 dftd4 / dftd4 FAIL 2.62s exit status 1
Ok: 47
Expected Fail: 1
Fail: 1
Unexpected Pass: 0
Skipped: 0
Timeout: 0
Full log written to /home/werner/Public/repo/github.com/dftd4/dftd4.git/_build/meson-logs/testlog.txtSo, I wonder how to solve the following problems:
- How do we let dftd4 pick the lapack package shipped with MKL?
- There is a failed test, and I would like to know how to fix it.
Any suggestions or comments you might have for fixing these problems will be helpful.
Regards,
Zhao