Hi! I've just realized that my reply stayed in drafts.
This worked for me, thanks a lot! Btw. if anyone else encounters such a problem: tune_pme works out of the box only if a shared filesystem is present. Otherwise, the modified tpr files need to be copied manually between the nodes. Regards, Marcin On 22.11.2019 13:00, Kutzner, Carsten wrote: > Hi, > >> Am 21.11.2019 um 17:15 schrieb Marcin Mielniczuk <marcin@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-requ...@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 > -- 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-requ...@gromacs.org.
