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

[Berk Hess]

Hi,

I forgot to update one thing in a last change before the release.
This resulted in a too small PME communication range for DD grids like 1 x Ny x Nz.
I committed a fix for the next beta release.

Berk

From: gmx3 at hotmail.com
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] v4.5b2 error specifically on 16 cores with npme 6
Date: Tue, 3 Aug 2010 09:38:16 +0200








Hi,

Yes, please mail me the tpr.

Also, what is the error message exactly?

Berk

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

Chris,
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.


Roland
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


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