On Fri, Nov 8, 2013 at 7:18 PM, Mark Abraham <mark.j.abra...@gmail.com>wrote:
> Hi, > > That shouldn't happen if your MPI library is working (have you tested it > with other programs?) and configured properly. It's possible this is a > known bug, so please let us know if you can reproduce it in the latest > releases. > > Mark > > > Hi, I installed different versions of gromacs with the same MPI library. Surprisingly, the problem doesn't occur in gromacs-4.5.1.. but still in the gromacs-4.6.3... The MPI version is MVAPICH2-1.9a for infinite band. Best, Qin On Fri, Nov 8, 2013 at 6:55 AM, Qin Qiao <qiaoqi...@gmail.com> wrote: > > > Dear all, > > > > I'm trying to continue a REMD simulation using gromacs4.5.5 under NPT > > ensemble, and I got the following errors when I tried to use 2 cores per > > replica: > > > > "[node-ib-4.local:mpi_rank_25][error_sighandler] Caught error: > Segmentation > > fault (signal 11) > > [node-ib-13.local:mpi_rank_63][error_sighandler] Caught error: > Segmentation > > fault (signal 11) > > ... > > " > > > > Surprisingly, it worked fine when I tried to use only 1 core per > replica.. > > I have no idea what caused the problem.. Could you give me some advice? > > > > ps. the command I used is > > "srun .../gromacs-4.5.5-mpi-slurm/bin/mdrun_infiniband -s remd_.tpr > -multi > > 48 -replex 1000 -deffnm remd_ -cpi remd_.cpt -append" > > > > Best > > Qin > > -- > > 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/Support/Mailing_Lists/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/Support/Mailing_Lists > > > -- > 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/Support/Mailing_Lists/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/Support/Mailing_Lists > -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
