I'm not sure if this is the right place to be asking this but I haven't been able to find an answer.
I'm using a pbs script to submit a parallel job of the water tutorial. So in my home file I have all of the files from the water tutorial and the output from grompp. If I submit my simulation on the head node: mdrun then I get all of the output files such as the trajectory. However, when I try to mpiexec with the pbs script I get nothing except stdout. My pbs script is this: #PBS -l walltime=1:00:00 #PBS -l nodes=1:ppn=12,mem=10GB:comp #PBS -N Gromacs_HelloWorld #PBS -o stdout #PBS -j oe module load gromacs-4.5.5 module load openmpi-intel pbsdcp -s $PBS_O_WORKDIR/* $TMPDIR cd $TMPDIR NPROCS=`wc -l < $PBS_NODEFILE` mpiexec -np $NPROCS mdrun_mpi_d pbsdcp -g -r '*' $PBS_O_WORKDIR cd $PBS_O_WORKDIR this is submitted like: qsub job.pbs This runs under 2 seconds and all the output I get is the "stdout". Any help would be greatly appreciated. -- 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