Thank you - both - very much again. The "mpir_run -npx gmx -mdrun....." command was lifted from a Feb 2018 response from Szilard , to a multi gpu, user which he used as an example.
I'll crank on your pointers right now. Paul -----Original Message----- From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> On Behalf Of Justin Lemkul Sent: Wednesday, December 19, 2018 10:47 AM To: Discussion list for GROMACS users <gmx-us...@gromacs.org> Subject: Re: [gmx-users] error on opening gmx_mpi On Wed, Dec 19, 2018 at 11:44 AM p buscemi <pbusc...@q.com> wrote: > Shi, > > reinstalling the mpi version using gmx 18.4 did not help........any ideas ? > hms@rgb2 ~/Desktop/PVP20k $ mpirun -np 8 mdrun_mpi -deffnm PVP20k1.em > :-) GROMACS - mdrun_mpi, VERSION 5.1.2 (-: > > You're just calling the same (incorrect) command again. You installed "gmx_mpi" version 2018.4 but then your command uses "mdrun_mpi" instead. Apparently you have version 5.1.2 (perhaps from a package manager, based on the fact that it's installed in /usr/bin instead of /usr/local/gromacs/bin) that is being found in your PATH. If you've got multiple versions installed, either source GMXRC properly or use full PATH information in your commands. Above all, use the right binary name to start :) -Justin -- ========================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ========================================== -- 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. -- 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.
