GROMACS 2025.3 installation error

User discussions
1

GROMACS version: 2025.3
GROMACS modification: No
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Hello all,

I’ve been trying to update my gromacs version from 2025-rc to 2025.3. When compiling I run into the following error:

95% tests passed, 5 tests failed out of 94

Label Time Summary:
GTest              = 388.00 sec*proc (90 tests)
IntegrationTest    = 213.56 sec*proc (29 tests)
MpiTest            = 259.18 sec*proc (21 tests)
QuickGpuTest       =  66.48 sec*proc (23 tests)
SlowGpuTest        = 404.38 sec*proc (16 tests)
SlowTest           = 170.51 sec*proc (14 tests)
UnitTest           =   3.94 sec\*proc (47 tests)

Total Test time (real) = 300.72 sec

The following tests FAILED:
21 - PlumedAppliedForcesUnitTests (Failed)             GTest UnitTest
26 - NbnxmTests (Subprocess aborted)                   GTest UnitTest
30 - DomDecMpiTests (Subprocess aborted)               GTest MpiTest QuickGpuTest UnitTest
53 - GmxPreprocessTests (Failed)                       GTest SlowTest
67 - MdrunModulesTests (Failed)                        GTest IntegrationTest QuickGpuTest
Errors while running CTest
make\[3\]: \*\*\* \[CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys\] Error 8
make\[2\]: \*\*\* \[CMakeFiles/Makefile2:4297: CMakeFiles/run-ctest-nophys.dir/all\] Error 2
make\[1\]: \*\*\* \[CMakeFiles/Makefile2:4337: CMakeFiles/check.dir/rule\] Error 2
make: \*\*\* \[Makefile:628: check\] Error 2

The commands I provide for cmake are below:

../../cmake-3.31.7-linux-x86_64/bin/cmake .. \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-12 \
-DCMAKE_CUDA_ARCHITECTURES=native \
-DGMX_USE_PLUMED=ON -DCMAKE_PREFIX_PATH=/usr/local/cuda-12.9

I’m not entirely sure what’s going sideways here and can provide additional information if necessary. Does anyone have suggestions on troubleshooting this ?

2

Hi!

Please share the full output from make check, not just the last few lines.

3

I was able to address this, major user error on my part. I didn’t realize it was running a lot of the tests with a preexisting version of gmx (2025-rc)

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