Hi, I don't know the specific cluster you mentioned.
but when I met such problems, I used to check the .log which usually gave me very helpful information. and I used to use some script to submit job, I post one as example, please set the proper one according to your cluster. more openmpi_parallel.sh #!/bin/bash #PBS -N jobname #PBS -j oe #PBS -V #PBS -l nodes=2:ppn=8 ## pre-processing script cd $PBS_O_WORKDIR NCPUS=`cat $PBS_NODEFILE | wc -l` echo $NCPUS # ########################################### # PATH for Intel Compiler and OpenMPI # ############################################ export PATH=/opt/intel/composerxe-2011.2.137/bin/intel64:/usr/local/mpi/intel/bi n:/usr/local/fftw/bin:/usr/local/gromacs/bin:i${PATH} export LD_LIBRARY_PATH=/usr/local/fftw/lib:/opt/intel/composerxe-2011.2.137/mkl/ lib/intel64:/opt/intel/lib/intel64:/usr/local/mpi/intel/lib:${LD_LIBRARY_PATH} # ################################ # commands to launch OpenMPI jobs # ################################ /usr/local/mpi/intel/bin/mpirun -np $NCPUS -machinefile $PBS_NODEFILE $PBS_O_WOR KDIR/$file # ############################# # PATH for GNU Compiler and OpenMPI # ############################## # export PATH=/usr/local/mpi/gnu/bin:/usr/local/fftw/bin:/usr/local/gromacs/bin: ${PATH} # export LD_LIBRARY_PATH=/usr/local/fftw/lib:/usr/lib64:${LD_LIBRARY_PATH} # ############################## # Using GNU Compiler and OpenMPI # ############################## # /usr/local/mpi/gnu/bin/mpirun -np $NCPUS -machinefile $PBS_NODEFILE $PBS_O_WOR KDIR/$file # ######################################### # Optional LD_LIBRARY_PATH if not using MKL # ######################################### # export LD_LIBRARY_PATH=/usr/local/atlas/lib:${LD_LIBRARY_PATH} # export LD_LIBRARY_PATH=/usr/local/blacs/lib:${LD_LIBRARY_PATH} # export LD_LIBRARY_PATH=/usr/local/lapack/lib:${LD_LIBRARY_PATH} # export LD_LIBRARY_PATH=/usr/local/salapack/lib:${LD_LIBRARY_PATH} You are welcome, -- Best Regards, lina -- 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