Regression tests fail on multiple cores, pass on one core

User discussions
1

GROMACS version: 2016.5
GROMACS modification: No

I am trying to run GROMACS 2016.5 with mdrun built with MPI enabled. After I build, I download the regression tests and run them. On one node, everything works, but when I try the regression tests on two nodes I get the following test failures: 1 Complex Test fails (Orientation Restraints) and 5 Essential Dynamics tests fail.

FailedTestsCombinedImage
FailedTestsCombinedImage1278×891 391 KB

I’ve combined both sets of failed tests into one image because new users are only allowed one image per post.

I looked into downloading a new version but the shared supercomputer I’m running this on only has cmake version 2.8.12.2. Newer versions require later versions of cmake to compile, with the exception of GROMACS 2016.6. I checked GROMACS 2016.6’s changelog but none of the changes in it look like they relate to mpi, so I don’t think that would help.

Does anyone know why I’m getting these test failures and if there’s anything I can do about it? Any help is greatly appreciated.

2

I was able to upgrade GROMACS after all. Sadly it didn’t make my problems go away. Here’s my new error, but this particular error is resolved Gmx_mpi doesn't run