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

Mark Abraham mark.j.abraham at gmail.com
Fri Aug 16 10:43:40 CEST 2013

It's trying to run a test MPI mdrun (with -version -maxh 0.001) to
check that things work, before you get error messages that confuse the
issue with doing actual PME run testing. So maybe you need to sort out
the run-time working directories to match. See what you need to do to
run such an mdrun "by hand."

You should only get one such error per run of g_tune_pme, not "myriads."


On Fri, Aug 16, 2013 at 7:38 AM, Jernej Zidar <jernej.zidar at gmail.com> wrote:
> 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
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