[gmx-users] problem of parallel run in gromacs-4.5.1

Mark Abraham mark.abraham at anu.edu.au
Tue Oct 12 06:56:00 CEST 2010

----- Original Message -----
From: fancy2012 <fancy2012 at yeah.net>
Date: Tuesday, October 12, 2010 15:12
Subject: [gmx-users] problem of parallel run in gromacs-4.5.1
To: gmx-users <gmx-users at gromacs.org>

> Dear GMX users, > I did some MD in parallel using gromacs-4.5.1, but it failed to work! But it worked successfully when didn't use parallel version! It showed like this: Will use 12 particle-particle and 4 PME only nodes
> I searched the archive, and I found that someone also have this problem using gromacs-4.0.7. But I still don't find a effective way to solve it. Could someone give me some suggestion? Thanks very much in advance!

If that's the last thing reported by mdrun, then you have a gross MPI problem. If not, tell us the actual error message - "failed to work" is a useless diagnostic.


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