[gmx-users] grompp results in Segmentation fault
Mark.Abraham at anu.edu.au
Mon Aug 31 08:25:49 CEST 2009
Itamar Kass wrote:
> I have installed GROMACS 4.0.5 on our cluster (gcc 4.2.1, Open MPI
> 1.2.3) whereas only mdrun was install with -enable-mpi flag. When I
> try to run it via a script (grompp -f pr_complex.mdp -c
> complex_from_EM.gro -p complex.top -n complex.ndx -po
> complex_from_PR.mdp -o complex_for_PR.tpr) I get this:
> /var/spool/torque/mom_priv/jobs/995. ... .SC: line 23: 5128
> Segmentation fault grompp ...
> When I run grompp out of the script it runs fine.
> Does someone has any idea about this?
Does your local machine have a different architecture from your cluster?
Executables are not necessarily transferable.
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