GROMACS installation and Link with GPU

User discussions
1

GROMACS version: 2023.1
GROMACS modification: Yes/No
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Hi, I am running MD simulation and trying to install GROMACS and link it with GPU when I run command make check I am getting the following error. Can anyone please help me to resolve this error?

8% tests passed, 19 tests failed out of 85

Label Time Summary:
GTest = 378.98 secproc (83 tests)
IntegrationTest = 127.03 secproc (27 tests)
MpiTest = 231.53 secproc (21 tests)
QuickGpuTest = 59.70 secproc (17 tests)
SlowGpuTest = 214.30 secproc (14 tests)
SlowTest = 195.13 secproc (13 tests)
UnitTest = 56.82 sec*proc (43 tests)

Total Test time (real) = 379.17 sec

The following tests FAILED:
3 - GmxapiInternalInterfaceTests (SEGFAULT)
9 - NbLibSetupTests (SEGFAULT)
10 - NbLibTprTests (SEGFAULT)
18 - MdlibUnitTest (SEGFAULT)
28 - EwaldUnitTests (SEGFAULT)
62 - MdrunOutputTests (SEGFAULT)
64 - MdrunIOTests (SEGFAULT)
65 - MdrunTestsOneRank (Failed)
66 - MdrunTestsTwoRanks (Failed)
67 - MdrunSingleRankAlgorithmsTests (SEGFAULT)
70 - MdrunMpiTests (Failed)
71 - MdrunMultiSimTests (Failed)
72 - MdrunMultiSimReplexTests (Failed)
73 - MdrunMultiSimReplexEquivalenceTests (Failed)
76 - MdrunCoordinationBasicTests1Rank (Failed)
77 - MdrunCoordinationBasicTests2Ranks (Failed)
78 - MdrunCoordinationCouplingTests1Rank (Failed)
82 - MdrunFEPTests (SEGFAULT)
85 - MdrunVirtualSiteTests (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:3249: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3283: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2

2

I can say that you may be successful in these ways (just to try),

Check that the CUDA version is compatible with the GPU. Also as I know Gromacs need CUDA 11 or newer. Try a newer version of CUDA that is compatible with the GPU version also. (I assume the GPU is Nvidia GPU)
Install a newer version of GCC. Here is a method.
Try a newer Cmake version. (You could try pip install or snap install to get a recent version of Cmake)
Update GPU drivers.
Try a different version of Gromacs (2024 versions)
Update the system
…
and try again…

Also, people who trying to help you in this case will need more information about your system, such as what kind of GPU you use, OS, Gcc compiler version, Cmake version, the Cmake command you used etc.

3

First and foremost, since you are using an outdated version 2023.1, try the latest release in the 2023 series.