We are using mpich2-1.4.1p1. I can give a try with the latest version. My job script is as follows: #!/bin/sh #PBS -N asyn #PBS -q batch #PBS -l nodes=4:ppn=4 #PBS -l walltime=120:00:00 #PBS -V cd $PBS_O_WORKDIR mpirun -np 16 gmx_mpi mdrun -deffnm asyn_10ns Souparno Adhikary, CHPC Lab, Department of Microbiology, University of Calcutta. _______________________________________________ discuss mailing list [email protected] To manage subscription options or unsubscribe: https://lists.mpich.org/mailman/listinfo/discuss