Installation failed test 70/78

User discussions
,
1

GROMACS version: 2022
GROMACS modification: No

I am installing gromacs 2022 in a computer booting UBUNTU 20.04 LTS from a SSD.

For the compilation I used:
cmake … -DGMX_BUILD_OWN-FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_BUILD_TYPE=Release -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.6 -DGMX_OPENMP=ON -DGMX_PREFER_STATIC_LIBS=ON -DGMX_BUILD_SHARED_EXE=OFF

Then:

make -j 8 (No error)

Finally:

make check (With error)

Error summary:
(Test 70)
[ PASSED ] 11 tests.
[ FAILED ] 2 tests, listed below:
[ FAILED ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9, where GetParam() = ({ (“comm-mode”, “linear”), (“integrator”, “md-vv”), (“maxGromppWarningsTolerated”, “0”), (“nstcomm”, “5”), (“nstpcouple”, “3”), (“nsttcouple”, “2”), (“pcoupl”, “no”), (“simulationName”, “tip3p5”), (“tcoupl”, “no”) }, 0x5655412bc780)
[ FAILED ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10, where GetParam() = ({ (“comm-mode”, “linear”), (“integrator”, “md-vv”), (“maxGromppWarningsTolerated”, “0”), (“nstcomm”, “5”), (“nstpcouple”, “3”), (“nsttcouple”, “2”), (“pcoupl”, “C-rescale”), (“simulationName”, “tip3p5”), (“tcoupl”, “no”) }, 0x5655412bc780)

2 FAILED TESTS

99% tests passed, 1 tests failed out of 78 (General)

Label Time Summary:
GTest = 282.52 secproc (73 tests)
IntegrationTest = 144.94 secproc (19 tests)
MpiTest = 156.71 secproc (19 tests)
SlowTest = 93.02 secproc (13 tests)
UnitTest = 44.56 sec*proc (41 tests)

Total Test time (real) = 963.22 sec

The following tests FAILED:
70 - MdrunMpiCoordinationConstraintsTestsTwoRanks (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:58: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:2618: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2597: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:249: check] Error 2

I hope some of you could help me to understand the problem and troubleshooting.

Thank you in advance!

2

I just encountered the same issue when trying to install Gromacs on my own system, also with CUDA. For me, the problem was caused by the fact that my GPU driver did not yet support the cuda toolkit version (11.6 for you). I solved it by compiling with an older toolkit version (11.5 for me).

3

Could you please tell which CPU you have and what compiler you were using?

We have seen similar issues on AMD Zen 2 CPUs.

4

Could you solve the issue? I have faced the same problem and I am looking for a solution.