[gmx-users] tune_pme error with GROMACS 2018
ckutzne at gwdg.de
Mon Feb 12 14:32:17 CET 2018
> On 11. Feb 2018, at 20:13, Daniel Kozuch <dan.kozuch at gmail.com> wrote:
> 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?
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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
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