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

[Jernej Zidar]

Hello,
  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:
665

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?

Jernej

> 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