[gmx-users] New beta release: 4.5-beta3
mark.abraham at anu.edu.au
Wed Aug 11 06:59:13 CEST 2010
----- 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>
> 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.
> 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
> 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
> > --
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