----- Original Message ----- From: Da-Wei Li <lida...@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@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.aposto...@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@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-requ...@gromacs.org. > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > gmx-users mailing list gmx-users@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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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