[gmx-users] v4.5b2 error specifically on 16 cores with npme 6

Berk Hess 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:

Dear all:

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

gmx-users mailing list    gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100803/86564ff9/attachment.html>

More information about the gromacs.org_gmx-users mailing list