[gmx-users] Re: Running g_tune_pme on a BlueGene/Q cluster

Jernej Zidar jernej.zidar at gmail.com
Fri Aug 16 07:38:40 CEST 2013

  I tried as you suggested but the utility still fails. The job output
file contains a myriad of errors like this:
Program g_tune_pme, VERSION 4.6.3
Source code file:
/home/ihpczidj/scratch/gromacs-4.6.3/src/tools/gmx_tune_pme.c, line:

Fatal error:
Output from test run could not be found.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

- - -

  What kind of output does g_tune_pme try to read if there's no output
at that time?


> export MPIRUN=$(which srun) should be all you need to help g_tune_pme
> to understand how to start an MPI calc. g_tune_pme runs in serial, but
> it needs to *call* srun.
> Mark

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