Gromacs 2022.1 installation, Mdrun Mpi Coordination Constraints test failed for make check

I’m trying to download GROMACS 2022.1 on my Windows machine using Windows Subsystem for Linux. I’m wondering if the test I’m failing is because my machine isn’t powerful enough. I fail two tests when running make check.

My system specs are an AMD Ryzen 5 5600H CPU with 6 cores, 16GB RAM, and an RTX3060 GPU.

My cmake flags are cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=ON

These are the failed 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”) }, 0x560ce6437890)
[ 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”) }, 0x560ce6437890)

2 FAILED TESTS

  Start 81: MdrunFEPTests

81/84 Test #81: MdrunFEPTests … Passed 1.06 sec
Start 82: MdrunPullTests
82/84 Test #82: MdrunPullTests … Passed 1.13 sec
Start 83: MdrunSimulatorComparison
83/84 Test #83: MdrunSimulatorComparison … Passed 0.04 sec
Start 84: MdrunVirtualSiteTests
84/84 Test #84: MdrunVirtualSiteTests … Passed 0.70 sec

99% tests passed, 1 tests failed out of 84

Label Time Summary:
GTest = 79.14 secproc (81 tests)
IntegrationTest = 24.38 sec
proc (25 tests)
MpiTest = 48.46 secproc (19 tests)
SlowTest = 51.53 sec
proc (13 tests)
UnitTest = 3.23 sec*proc (43 tests)

Total Test time (real) = 79.41 sec

The following tests FAILED:
80 - 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/Makefile2:2804: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2784: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:249: check] Error 2

Anyone know what might be causing this? Thanks!

Hello!

We have several similar reports of such issues with GCC and AMD Zen 2 CPUs which we are still investigating.

Are you using GCC compiler? You can try using Clang or setting -DGMX_SIMD=SSE4.1. The latter will impair CPU performance somewhat.