Hi Chandan, g_tune_pme also finds the optimal number of PME cores if the cores are distributed on multiple nodes. Simply pass the total number of cores to the -np option. Depending on the MPI and queue environment that you use, the distribution of the cores over the nodes may have to be specified in a hostfile / machinefile. Check g_tune_pme -h on how to set that.
Best, Carsten On Aug 28, 2012, at 8:33 PM, Chandan Choudhury <iitd...@gmail.com> wrote: > Dear gmx users, > > I am using 4.5.5 of gromacs. > > I was trying to use g_tune_pme for a simulation. I intend to execute > mdrun at multiple nodes with 12 cores each. Therefore, I would like to > optimize the number of pme nodes. I could execute g_tune_pme -np 12 > md.tpr. But this will only find the optimal PME nodes for single nodes > run. How do I find the optimal PME nodes for multiple nodes. > > Any suggestion would be helpful. > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- 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://www3.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists