support
HPC School 2012
A funded eight-day graduate course for South African students who wish to advance their expertise in high performance computing (HPC), parallel programming and related research topics which would potentially rely on HPC techniques. 1 to 8 July 2012
gromacs
Gromacs (Blue Gene/P)
#/usr/bin/ksh
##These lines are for Moab
#MSUB -l nodes=2:ppn=4
#MSUB -l walltime=01:00:00
#MSUB -m be
#MSUB -o /CHPC/work/username/moabtest/moabtes.out
#MSUB -e /CHPC/work/username/moabtest/moabtes.err
#MSUB -d /CHPC/work/username/moabtest
#MSUB -mb
#MSUB -M user@e-mail.co.za
##### Running commands
nproc=`cat $PBS_NODEFILE | wc -l`
cd /CHPC/work/username/moabtest
-cwd /CHPC/home/nmonama/work/gromacs \
-exe /CHPC/usr/local/BGP/gromacs-4.0.7/bin/mdrun_mpi_bg \
-args "-v -pd topol.tpr"