[gmx-users] New beta release: 4.5-beta3

[Mark Abraham]

----- Original Message -----
From: Da-Wei Li <lidawei at gmail.com>
Date: Wednesday, August 11, 2010 6:23
Subject: Re: [gmx-users] New beta release: 4.5-beta3
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi,all
> 
> Unfortunately, it still crash. Here it is the output of mdrun. Both
> Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use
> mvapich2 and intel compiler.

MPICH variants are known to cause problems. Try OpenMPI.

Mark
 
> ***************************
> Getting Loaded...
> Reading file em.tpr, VERSION 4.5-beta3 (single precision)
> Loaded with Money
> 
> 
> Will use 9 particle-particle and 7 PME only nodes
> This is a guess, check the performance at the end of the log file
> Making 1D domain decomposition 9 x 1 x 1
> 
> Back Off! I just backed up em.trr to ./#em.trr.4#
> 
> Back Off! I just backed up em.edr to ./#em.edr.4#
> 
> Steepest Descents:
>    Tolerance (Fmax)   =  1.00000e+03
>    Number of steps    
> =        50000
> rank 9 in job 1  hpc-8-6.local_58777   caused 
> collective abort of all ranks
>   exit status of rank 9: killed by signal 9
> 
> *******************************
> 
> dawei
> 
> On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov
> <rossen.apostolov at cbr.su.se> wrote:
> >
> > New beta release of gromacs is available for testing:
> > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz.
> >
> > Many bugs have been fixed in this release, mainly double 
> precision support
> > with icc compilers, SSE2. Have a look at the release note on 
> the website for
> > more details. There are still some issues on Windows platofrms 
> that will be
> > resolved before the final release.
> >
> > Please try it out and see if it works as expected! Hopefully 
> there won't be
> > many more betas :))
> >
> > Rossen
> > --
> > gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> >
> -- 
> gmx-users mailing list    gmx-users at 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-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/20100811/8ba87152/attachment.html>