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

Da-Wei Li lidawei at gmail.com
Tue Aug 10 22:21:52 CEST 2010


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.

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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