[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.


-----Original Message-----
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:

> Shi,
> 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.

Assistant Professor

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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