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

[Da-Wei Li]

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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