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: g...@hotmail.com To: gmx-users@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: rol...@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@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.ne...@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@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users 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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users 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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users 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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
