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

[Qin Qiao]

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