[gmx-users] error on opening gmx_mpi
pbuscemi at q.com
pbuscemi at q.com
Wed Dec 19 18:08:45 CET 2018
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.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
<gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Justin
Sent: Wednesday, December 19, 2018 10:47 AM
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Subject: Re: [gmx-users] error on opening gmx_mpi
On Wed, Dec 19, 2018 at 11:44 AM p buscemi <pbuscemi at q.com> wrote:
> reinstalling the mpi version using gmx 18.4 did not help........any ideas
> hms at 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 A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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