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

[Roland Schulz]

MVAPICH2 >=1.4.1 should be fine. Did you use a version <1.4.1?

On Wed, Aug 11, 2010 at 2:45 PM, Da-Wei Li <lidawei at gmail.com> wrote:

> Yes it is. Now everything is fine with openmpi instead of mvapich2.
>
> dawei
>
> On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham <mark.abraham at anu.edu.au>
> wrote:
> >
> >
> > ----- 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
> >> > --
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