Re: [gmx-users] grompp results in Segmentation fault

2009-08-30 Thread Mark Abraham
Itamar Kass wrote: 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 compl

Re: [gmx-users] grompp results in Segmentation fault

2009-08-30 Thread David van der Spoel
Itamar Kass wrote: 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 compl

[gmx-users] grompp results in Segmentation fault

2009-08-30 Thread Itamar Kass
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