Hi Erik,
That's good news! But i've got problems using more than one node per simulation (24 cores per node in my cluster). I don't know if it's a parallelization script problem or anything else. I'm using PBS scripts like this: *#!/bin/bash #PBS -N Gromacs #PBS -lselect=1:ncpus=24 #PBS -m ae #PBS -M marcelo@xxxxx date cd $PBS_O_WORKDIR source /usr/share/modules/init/bash source $HOME/gromacs module load mpi-lam7 HOSTLIST=`cat $PBS_NODEFILE |paste -s -d ","` cat $PBS_NODEFILE lamboot $PBS_NODEFILE mpirun -np 24 $HOME/bin/mdrun -e prt.edr -v -s prt.tpr -o prt.trr -c prt.gro -g date* I have tried to raise the number of nodes, of cores and both. I've got nothing. Do you have any suggestions? -- Marcelo Depólo Polêto Departamento de Bioquímica e Biologia Molecular Universidade Federal de Viçosa - UFV *Website: http://opensourcebioinformatics.com/site/* -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
