[gmx-users] Make check failed 2018 Gromacs on GPU workstation

Phuong Tran tranphuonguns at gmail.com
Thu Sep 13 20:48:03 CEST 2018

Hi all,

I have been trying to install Gromacs on our GPU workstation that has CUDA
It went well but 'make check' have failed so far on either 2018.3 or 2018.2
anybody know how to resolve it?
Please see the error below.
Thank you,

Test project /home/user/Softwares/gromacs-2018.3/build


 9/39 Test  #9: GpuUtilsUnitTests ................***Timeout  30.35 sec


35/39 Test #35: regressiontests/complex ..........***Failed  174.98 sec

GROMACS:      gmx mdrun, version 2018.3

Executable:   /home/user/Softwares/gromacs-2018.3/build/bin/gmx

Data prefix:  /home/user/Softwares/gromacs-2018.3 (source tree)

Working dir:

Command line:

  gmx mdrun -h

Thanx for Using GROMACS - Have a Nice Day

Mdrun cannot use the requested (or automatic) number of ranks, retrying
with 8.

Abnormal return value for ' gmx mdrun    -nb cpu   -notunepme >mdrun.out
2>&1' was 1

Retrying mdrun with better settings...

Abnormal return value for ' gmx mdrun       -notunepme >mdrun.out 2>&1' was

FAILED. Check mdrun.out, md.log file(s) in octahedron for octahedron

Re-running orientation-restraints using CPU-based PME

Re-running pull_geometry_angle using CPU-based PME

Re-running pull_geometry_angle-axis using CPU-based PME

Re-running pull_geometry_dihedral using CPU-based PME

1 out of 55 complex tests FAILED


95% tests passed, 2 tests failed out of 39

Label Time Summary:

GTest              = 133.55 sec (33 tests)

IntegrationTest    =  88.38 sec (3 tests)

MpiTest            =   2.82 sec (3 tests)

UnitTest           =  45.17 sec (30 tests)

Total Test time (real) = 810.78 sec

The following tests FAILED:

  9 - GpuUtilsUnitTests (Timeout)

 35 - regressiontests/complex (Failed)

Errors while running CTest

CMakeFiles/run-ctest-nophys.dir/build.make:57: recipe for target
'CMakeFiles/run-ctest-nophys' failed

make[3]: *** [CMakeFiles/run-ctest-nophys] Error 8

CMakeFiles/Makefile2:1160: recipe for target
'CMakeFiles/run-ctest-nophys.dir/all' failed

make[2]: *** [CMakeFiles/run-ctest-nophys.dir/all] Error 2

CMakeFiles/Makefile2:971: recipe for target 'CMakeFiles/check.dir/rule'

make[1]: *** [CMakeFiles/check.dir/rule] Error 2

Makefile:546: recipe for target 'check' failed

make: *** [check] Error 2

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