[gmx-users] v4.5b2 error specifically on 16 cores with npme 6
gmx3 at hotmail.com
Tue Aug 3 09:38:16 CEST 2010
Yes, please mail me the tpr.
Also, what is the error message exactly?
From: roland at utk.edu
Date: Mon, 2 Aug 2010 19:24:11 -0400
Subject: Re: [gmx-users] v4.5b2 error specifically on 16 cores with npme 6
To: gmx-users at gromacs.org
do you mind to send Berk and me the tpr file (off-list)? There seems to be a problem with the new 2D PME. I probably won't have time to fix it till Thursday though.
On Mon, Aug 2, 2010 at 6:12 PM, <chris.neale at utoronto.ca> wrote:
I have an explicit solvent peptide-in-bilayer system taht also used the pull-code.
This system runs fine on 8 cores in a single box with v4.0.7 and 4.5b2. It also runs fine on 16 cores IB for v4.0.7 but not 4.5b2. In the later case, I get an exit from mdrun (see below). I have also attached also the .mdp options. The strange thing is that I can the system run fine on 56 cores IB.
In table form:
8 cores v4.0.7 ok
8 cores v4.5b2 ok
16 cores v4.0.7 ok
16 cores v4.5b2 <--- failure
56 cores v4.0.7 ok
56 cores v4.5b2 ok
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