GROMACS version: 2024.1
GROMACS modification: No
Hi, I’ve been trying to install on my MBP and my make check is not passing at 100%, and I’m not sure what’s going on. I’m trying to set this up to also utilize the GPU.
I constructed the build using this command:
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DGMX_MPI=no -DGMX_OPENMP=ON -DOpenMP_{C,CXX}FLAGS=“-Xpreprocessor -fopenmp -l/opt/libomp/includ” -DOpenMP{C,CXX}_LIB_NAMES=omp -DOpenMP_omp_LIBRARY=/opt/homebrew/opt/libomp/libomp.dylib -DREGRESSIONTEST_PATH=/Users/caracallynx/MD/regressiontests-2024.1
The end of my make check states this:
Label Time Summary:
GTest = 25.73 secproc (83 tests)
IntegrationTest = 7.89 secproc (26 tests)
MpiTest = 14.86 secproc (19 tests)
QuickGpuTest = 2.74 secproc (18 tests)
SlowGpuTest = 49.10 secproc (17 tests)
SlowTest = 15.80 secproc (13 tests)
UnitTest = 2.04 sec*proc (44 tests)
Total Test time (real) = 58.01 sec
The following tests FAILED:
1 - GmxapiExternalInterfaceTests (Subprocess aborted)
7 - NbLibSetupTests (Subprocess aborted)
11 - TestUtilsUnitTests (Subprocess aborted)
13 - UtilityUnitTests (Subprocess aborted)
16 - MdlibUnitTest (Subprocess aborted)
17 - AwhTest (Subprocess aborted)
18 - DensityFittingAppliedForcesUnitTest (Subprocess aborted)
19 - QMMMAppliedForcesUnitTest (Subprocess aborted)
20 - ColvarsAppliedForcesUnitTest (Subprocess aborted)
24 - CommandLineUnitTests (Subprocess aborted)
31 - MathUnitTests (Subprocess aborted)
36 - OnlineHelpUnitTests (Subprocess aborted)
37 - OptionsUnitTests (SEGFAULT)
39 - RandomUnitTests (Subprocess aborted)
41 - TableUnitTests (Subprocess aborted)
42 - TaskAssignmentUnitTests (Subprocess aborted)
45 - PullTest (Subprocess aborted)
47 - CompatibilityHelpersTests (Subprocess aborted)
53 - CorrelationsTest (Subprocess aborted)
54 - AnalysisDataUnitTests (Subprocess aborted)
55 - CoordinateIOTests (Subprocess aborted)
56 - TrajectoryAnalysisUnitTests (Subprocess aborted)
59 - FileIOTests (Subprocess aborted)
60 - SelectionUnitTests (Subprocess aborted)
62 - MdrunModulesTests (Failed)
63 - MdrunIOTests (Subprocess aborted)
I also tried doing a barebones build (only accounting for the switch in using the GNU GCC compilers instead of Apple’s Clang) and still get the same failed tests.
Any help would be greatly appreciated.
Thanks!