[gmx-users] tune_pme error with GROMACS 2018

[Daniel Kozuch]

Carsten,

I was hoping yo use tune_pme to optimize a REMD job across multiple nodes,
so I think I need it compiled with MPI (please let me know if that logic is
incorrect).
I am indeed running on GPU nodes (I tested mdrun on the nodes and and there
was no issue).

Best,
Dan

On Mon, Feb 12, 2018 at 8:32 AM, Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Hi Dan,
>
> > On 11. Feb 2018, at 20:13, Daniel Kozuch <dan.kozuch at gmail.com> wrote:
> >
> > Hello,
> >
> > I was recently trying to use the tune_pme tool with GROMACS 2018 with the
> > following command:
> >
> > gmx tune_pme -np 84 -s my_tpr.tpr -mdrun 'gmx mdrun’
> Maybe you need to compile gmx without MPI (so that gmx tune_pme
> is a serial executable), and a separate mdrun which naturally
> needs to be MPI-enabled (the latter you pass via -mdrun argument).
>
> >
> > but I'm getting the following error:
> >
> > "Fatal error:
> > Cannot execute mdrun. Please check benchtest.log for problems!"
> >
> > Unfortunately benchtest.log is an empty file. I saw that there were some
> > similar problems with GROMACS 5. Is this still an issue?
> What output is there on the command line?
>
> Are you running on GPU nodes? Are all shared libraries needed by
> mdrun actually found?
>
> Best,
>   Carsten
>
>
> >
> > Thanks,
> > Dan
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> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
>
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