GROMACS version: 2024.5
GROMACS modification: Yes/No
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_THREAD_MPI=ON -DCMAKE_INSTALL_PREFIX=/opt/gromacs-2024.5 -DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=“_24.5” -DGMX_LIBS_SUFFIX=“_24.5” -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc -DCMAKE_CUDA_ARCHITECTURES=native -DCMAKE_CXX_COMPILER=g+±11 -DCMAKE_C_COMPILER=gcc-11
Hi, I’m having trouble trying to install the newest update for the 2024 version (2024.5) for a system. I’ve compiled it using the command above, which worked for other computers at the lab. They are all Ubuntu 24.04 LTS, with CUDA upgraded to 12.8, and RTX gpus. However, it keeps failing to pass tests on make check (below).
93% tests passed, 6 tests failed out of 89
Label Time Summary:
GTest = 309.92 secproc (85 tests)
IntegrationTest = 168.10 secproc (28 tests)
MpiTest = 205.83 secproc (21 tests)
QuickGpuTest = 60.09 secproc (20 tests)
SlowGpuTest = 316.97 secproc (16 tests)
SlowTest = 133.79 secproc (13 tests)
UnitTest = 8.04 sec*proc (44 tests)
Total Test time (real) = 258.73 sec
The following tests FAILED:
3 - NbLibListedForcesTests (Subprocess aborted)
6 - NbLibUtilTests (Subprocess aborted)
7 - NbLibSetupTests (Subprocess aborted)
8 - NbLibTprTests (Subprocess aborted)
9 - NbLibIntegrationTests (Subprocess aborted)
10 - NbLibIntegratorTests (Subprocess aborted)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:3309: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3342: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2
Any ideas on how to overcome that?
Many thanks,
Mariana Ferreira