[gmx-users] mpi segmentation error in continuation of REMD simulation with gromacs 4.5.5

[Mark Abraham]

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


On Fri, Nov 8, 2013 at 6:55 AM, Qin Qiao <qiaoqin47 at 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
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