GROMACS modification: No
Hi, can somone help me in order to resolve those failing tests that gromacs is giving me at the end of the “make check”?
The build that i’m trying to do is for an Arm arch64 cluster, in particular it has 7 nodes, 1 front-end, for each node there’s a ThunderX2 99xx 64 cores, 8 tesla V100 and 2 Tesla T4.
So what i’m trying to do is building my gromacs with this command:
cmake … -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DGMX_MPI=on -DGMX_GPU=CUDA -DGMX_SIMD=ARM_NEON_ASIMD -DBUILD_SHARED_LIBS=on -DCMAKE_INSTALL_PREFIX=/opt/share/gromacs-2021.1-gmx -DFFTWF_LIBRARY=/opt/share/fftw-3.3.9-gromacs-2021.1/lib/libfftw3f.so -DFFTWF_INCLUDE_DIR=/opt/share/fftw-3.3.9-gromacs-2021.1/include -DGMX_USE_LMFIT=internal
This build use: Cuda-11.1 - fftw 3.3.9 - gcc-9.3 - openmpi-4.1.1 - cmake-3.18.4
This is the end of my make check
88% tests passed, 9 tests failed out of 73
Label Time Summary:
GTest = 118.93 secproc (67 tests)
IntegrationTest = 29.67 secproc (20 tests)
MpiTest = 62.30 secproc (10 tests)
SlowTest = 77.24 secproc (8 tests)
UnitTest = 12.02 sec*proc (39 tests)
Total Test time (real) = 175.14 sec
The following tests FAILED:
56 - MdrunTests (ILLEGAL)
57 - MdrunPmeTests (ILLEGAL)
60 - MdrunMpiTests (Failed)
61 - MdrunMpiPmeTests (Failed)
64 - MdrunFEPTests (ILLEGAL)
70 - regressiontests/complex (Failed)
71 - regressiontests/freeenergy (Failed)
72 - regressiontests/rotation (Failed)
73 - regressiontests/essentialdynamics (Failed)
another thing that i’ve noticed is that when i do make install it generates gmx_mpi and if i launch: “gmx_mpi --version” it gives me this warning:
WARNING: There was an error initializing an OpenFabrics device.
Any suggestion or extra advice about my building are also appreciated.
Kind regards, Federico.