GROMACS version: 2022.2
GROMACS modification: No
Hello all,
I have been trying to download Gromacs onto my computer (Ubuntu) and it succeeded at first; however I quickly realised that GPU support was disabled.
I then wiped the entire storage medium and started over; all steps until the make check succeeded.
My cmake code was as follows: cmake … -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON
and my make check error was this:
0% tests passed, 84 tests failed out of 84
Label Time Summary:
GTest = 0.06 secproc (81 tests)
IntegrationTest = 0.02 secproc (25 tests)
MpiTest = 0.01 secproc (19 tests)
QuickGpuTest = 0.01 secproc (17 tests)
SlowTest = 0.01 secproc (13 tests)
UnitTest = 0.03 secproc (43 tests)
Total Test time (real) = 0.07 sec
The following tests FAILED:
1 - GmxapiExternalInterfaceTests (Failed)
2 - GmxapiInternalInterfaceTests (Failed)
3 - NbLibListedForcesTests (Failed)
4 - NbLibSamplesTestArgon (Failed)
5 - NbLibSamplesTestMethaneWater (Failed)
6 - NbLibUtilTests (Failed)
7 - NbLibSetupTests (Failed)
8 - NbLibTprTests (Failed)
9 - NbLibIntegrationTests (Failed)
10 - NbLibIntegratorTests (Failed)
11 - TestUtilsUnitTests (Failed)
12 - TestUtilsMpiUnitTests (Failed)
13 - UtilityUnitTests (Failed)
14 - UtilityMpiUnitTests (Failed)
15 - GmxlibTests (Failed)
16 - MdlibUnitTest (Failed)
17 - AwhTest (Failed)
18 - DensityFittingAppliedForcesUnitTest (Failed)
19 - QMMMAppliedForcesUnitTest (Failed)
20 - AppliedForcesUnitTest (Failed)
21 - ListedForcesTest (Failed)
22 - NbnxmTests (Failed)
23 - CommandLineUnitTests (Failed)
24 - DomDecTests (Failed)
25 - DomDecMpiTests (Failed)
26 - EwaldUnitTests (Failed)
27 - FFTUnitTests (Failed)
28 - GpuUtilsUnitTests (Failed)
29 - HardwareUnitTests (Failed)
30 - MathUnitTests (Failed)
31 - MdrunUtilityUnitTests (Failed)
32 - MdrunUtilityMpiUnitTests (Failed)
33 - MDSpanTests (Failed)
34 - MdtypesUnitTest (Failed)
35 - OnlineHelpUnitTests (Failed)
36 - OptionsUnitTests (Failed)
37 - PbcutilUnitTest (Failed)
38 - RandomUnitTests (Failed)
39 - RestraintTests (Failed)
40 - TableUnitTests (Failed)
41 - TaskAssignmentUnitTests (Failed)
42 - GmxTimingTests (Failed)
43 - TopologyTest (Failed)
44 - PullTest (Failed)
45 - SimdUnitTests (Failed)
46 - CompatibilityHelpersTests (Failed)
47 - GmxAnaTest (Failed)
48 - GmxPreprocessTests (Failed)
49 - Pdb2gmx1Test (Failed)
50 - Pdb2gmx2Test (Failed)
51 - Pdb2gmx3Test (Failed)
52 - CorrelationsTest (Failed)
53 - AnalysisDataUnitTests (Failed)
54 - CoordinateIOTests (Failed)
55 - TrajectoryAnalysisUnitTests (Failed)
56 - EnergyAnalysisUnitTests (Failed)
57 - ToolUnitTests (Failed)
58 - FileIOTests (Failed)
59 - SelectionUnitTests (Failed)
60 - ParserTest (Failed)
61 - MdrunOutputTests (Failed)
62 - MdrunModulesTests (Failed)
63 - MdrunIOTests (Failed)
64 - MdrunTestsOneRank (Failed)
65 - MdrunTestsTwoRanks (Failed)
66 - MdrunSingleRankAlgorithmsTests (Failed)
67 - MdrunNonIntegratorTests (Failed)
68 - MdrunTpiTests (Failed)
69 - MdrunMpiTests (Failed)
70 - MdrunMultiSimTests (Failed)
71 - MdrunMultiSimReplexTests (Failed)
72 - MdrunMultiSimReplexEquivalenceTests (Failed)
73 - MdrunMpi1RankPmeTests (Failed)
74 - MdrunMpi2RankPmeTests (Failed)
75 - MdrunMpiCoordinationBasicTestsOneRank (Failed)
76 - MdrunMpiCoordinationBasicTestsTwoRanks (Failed)
77 - MdrunMpiCoordinationCouplingTestsOneRank (Failed)
78 - MdrunMpiCoordinationCouplingTestsTwoRanks (Failed)
79 - MdrunMpiCoordinationConstraintsTestsOneRank (Failed)
80 - MdrunMpiCoordinationConstraintsTestsTwoRanks (Failed)
81 - MdrunFEPTests (Failed)
82 - MdrunPullTests (Failed)
83 - MdrunSimulatorComparison (Failed)
84 - 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/Makefile2:3293: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3327: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:641: check] Error 2
Any help would be appreciated; been grappling with this for weeks.