[gmx-users] How to properly use tune_pme?

[Kutzner, Carsten]

Hi,

> Am 21.11.2019 um 17:15 schrieb Marcin Mielniczuk <marcin at golem.network>:
> 
> Hi,
> 
> I'm trying to make use of tune_pme to find out the optimal number of PME
> ranks. My command line is:
> UCX_LOG_LEVEL=info MPIRUN="mpirun" ./gmx_mpi tune_pme -v -s
> ../tip4p_min2 -mdrun "./gmx_mpi mdrun" -np 4
> When started in such a way, Gromacs exits with a fatal error, as shown
> in the attached log file, `tune_pme.txt`. OTOH, benchtest.log is empty.
> While these logs were created using Gromacs 2019.3, the same issue
> persists with 2019.4.
> 
> Manually executing the command `mpirun -np 4 ./gmx_mpi mdrun -version
> -maxh 0.001` succeeds, as in the attached log file `mpirun.txt`.
> 
> What's the correct way to use tune_pme then?
Try compiling tune_pme without MPI, but then call the MPI-enabled mdrun:

gmx tune_pme -s ../tip4p_min2 -mdrun "./gmx_mpi mdrun" -np 4

Regards,
  Carsten


> It looks to me that what I'm doing is exactly what the documentation
> says to.
> 
> Thanks,
> Marcin
> <tune_pme.txt><mpirun.txt>-- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

--
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