GROMACS version: 2023
GROMACS modification: Yes/No
Here post your question
I try to install the latest version of gromacs “gromacs 2023” on my mac pro having M1. I used the following command to perform cmake.
cmake -D CMAKE_C_COMPILER=/usr/local/bin/mpicc -D CMAKE_CXX_COMPILER=/usr/local/bin/mpicxx -D CMAKE_INSTALL_PREFIX=/usr/local/gromacs_new -D GMX_FFT_LIBRARY=fftw3 -D GMX_MPI=ON -D GMX_BUILD_OWN_FFTW=ON -D REGRESSIONTEST_DOWNLOAD=ON -D GMX_GPU=OpenCL …/
everything was fine and I could make it without any errors. However, when I perform a make check I get the following error.
command: GMX_DISABLE_GPU_DETECTION=1 make check
[ 1%] Built target options
[ 1%] Built target linearalgebra
[ 1%] Built target muparser
[ 1%] Built target pulling
[ 1%] Built target taskassignment
[ 2%] Built target tng_io_obj
[ 3%] Built target tng_io_zlib
[ 6%] Built target modularsimulator
[ 6%] Built target scanner
[ 6%] Generating release version information
[ 6%] Built target release-version-info
[ 6%] Built target fftwBuild
[ 6%] Built target thread_mpi
[ 6%] Built target lmfit_objlib
[ 58%] Built target libgromacs
[ 59%] Built target gtest
[ 59%] Built target gmock
Consolidate compiler generated dependencies of target testutils
[ 59%] Building CXX object src/testutils/CMakeFiles/testutils.dir//external/tinyxml2/tinyxml2.cpp.o
/var/tmp//ccRTSA87.s:20726:29: error: unexpected token in ‘.section’ directive
.section .data.rel.ro.local
^
make[3]: *** [src/testutils/CMakeFiles/testutils.dir//external/tinyxml2/tinyxml2.cpp.o] Error 1
make[2]: *** [src/testutils/CMakeFiles/testutils.dir/all] Error 2
make[1]: *** [CMakeFiles/check.dir/rule] Error 2
make: *** [check] Error 2
It is the case with or without
GMX_DISABLE_GPU_DETECTION=1
I also tried to run the make test and after the lengthy test process, the summary is as follows.
6% tests passed, 84 tests failed out of 89
Label Time Summary:
GTest = 0.89 secproc (83 tests)
IntegrationTest = 0.47 secproc (27 tests)
MpiTest = 0.89 secproc (21 tests)
QuickGpuTest = 0.29 secproc (17 tests)
SlowGpuTest = 161.01 secproc (18 tests)
SlowTest = 0.25 secproc (13 tests)
UnitTest = 0.16 sec*proc (43 tests)
Total Test time (real) = 161.72 sec
The following tests FAILED:
1 - GmxapiExternalInterfaceTests (Not Run)
2 - GmxapiMpiTests (Failed)
3 - GmxapiInternalInterfaceTests (Not Run)
4 - GmxapiInternalsMpiTests (Failed)
5 - NbLibListedForcesTests (Not Run)
8 - NbLibUtilTests (Not Run)
9 - NbLibSetupTests (Not Run)
10 - NbLibTprTests (Not Run)
11 - NbLibIntegrationTests (Not Run)
12 - NbLibIntegratorTests (Not Run)
13 - TestUtilsUnitTests (Not Run)
14 - TestUtilsMpiUnitTests (Failed)
15 - UtilityUnitTests (Not Run)
16 - UtilityMpiUnitTests (Failed)
17 - GmxlibTests (Not Run)
18 - MdlibUnitTest (Not Run)
19 - AwhTest (Not Run)
20 - DensityFittingAppliedForcesUnitTest (Not Run)
21 - QMMMAppliedForcesUnitTest (Not Run)
22 - AppliedForcesUnitTest (Not Run)
23 - ListedForcesTest (Not Run)
24 - NbnxmTests (Not Run)
25 - CommandLineUnitTests (Not Run)
26 - DomDecTests (Not Run)
27 - DomDecMpiTests (Failed)
28 - EwaldUnitTests (Not Run)
29 - FFTUnitTests (Not Run)
30 - GpuUtilsUnitTests (Not Run)
31 - HardwareUnitTests (Not Run)
32 - MathUnitTests (Not Run)
33 - MdrunUtilityUnitTests (Not Run)
34 - MdrunUtilityMpiUnitTests (Failed)
35 - MDSpanTests (Not Run)
36 - MdtypesUnitTest (Not Run)
37 - OnlineHelpUnitTests (Not Run)
38 - OptionsUnitTests (Not Run)
39 - PbcutilUnitTest (Not Run)
40 - RandomUnitTests (Not Run)
41 - RestraintTests (Not Run)
42 - TableUnitTests (Not Run)
43 - TaskAssignmentUnitTests (Not Run)
44 - GmxTimingTests (Not Run)
45 - TopologyTest (Not Run)
46 - PullTest (Not Run)
47 - SimdUnitTests (Not Run)
48 - CompatibilityHelpersTests (Not Run)
49 - GmxAnaTest (Not Run)
50 - GmxPreprocessTests (Not Run)
51 - Pdb2gmx1Test (Not Run)
52 - Pdb2gmx2Test (Not Run)
53 - Pdb2gmx3Test (Not Run)
54 - CorrelationsTest (Not Run)
55 - AnalysisDataUnitTests (Not Run)
56 - CoordinateIOTests (Not Run)
57 - TrajectoryAnalysisUnitTests (Not Run)
58 - EnergyAnalysisUnitTests (Not Run)
59 - ToolUnitTests (Not Run)
60 - FileIOTests (Not Run)
61 - SelectionUnitTests (Not Run)
62 - MdrunOutputTests (Not Run)
63 - MdrunModulesTests (Not Run)
64 - MdrunIOTests (Not Run)
65 - MdrunTestsOneRank (Failed)
66 - MdrunTestsTwoRanks (Failed)
67 - MdrunSingleRankAlgorithmsTests (Not Run)
68 - MdrunNonIntegratorTests (Not Run)
69 - MdrunTpiTests (Not Run)
70 - MdrunMpiTests (Failed)
71 - MdrunMultiSimTests (Failed)
72 - MdrunMultiSimReplexTests (Failed)
73 - MdrunMultiSimReplexEquivalenceTests (Failed)
74 - MdrunMpi1RankPmeTests (Failed)
75 - MdrunMpi2RankPmeTests (Failed)
76 - MdrunCoordinationBasicTests1Rank (Failed)
77 - MdrunCoordinationBasicTests2Ranks (Failed)
78 - MdrunCoordinationCouplingTests1Rank (Failed)
79 - MdrunCoordinationCouplingTests2Ranks (Failed)
80 - MdrunCoordinationConstraintsTests1Rank (Failed)
81 - MdrunCoordinationConstraintsTests2Ranks (Failed)
82 - MdrunFEPTests (Not Run)
83 - MdrunPullTests (Not Run)
84 - MdrunSimulatorComparison (Not Run)
85 - MdrunVirtualSiteTests (Failed)
86 - regressiontests/complex (Failed)
Errors while running CTest
Output from these tests are in: /usr/local/gromacs-2023/build/Testing/Temporary/LastTest.log
Use “–rerun-failed --output-on-failure” to re-run the failed cases verbosely.
make: *** [test] Error 8