Actually, I was incorrect about the use of MPI commands. As a matter of fact, if you don't have your default hostfile set up properly, you will get incorrect results since g_tune_pme will only look at the one node on which you started it.
Jim > -----Original Message----- > From: gmx-users-boun...@gromacs.org > [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Jim Kress > Sent: Monday, June 08, 2009 7:20 PM > To: 'Discussion list for GROMACS users' > Subject: [gmx-users] Suggestion for g_tune_pme > > A small suggested change to g_tune_pme. Allowing the > specification of the executable on all the nodes would be > appreciated since I (at least) follow the suggestion in the > installation directions and suffix my parallel version of > mdrun with _mpi, so the executable is mdrun_mpi, not mdrun. > > You might also want to point out, in the documentation, that > one can include the normal mpi commands in the g_tune_pme > command. For example, ./g_tune_pme -np 24 -hostfile > ethfile24 -s cpeptide_md_PME.tpr works just fine. > > Jim > > _______________________________________________ > 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/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/mailing_lists/users.php _______________________________________________ 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/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/mailing_lists/users.php