Hi, 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? Best, Itamar _______________________________________________ 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
