Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

#!/bin/csh
#PBS -l nodes=1:ppn=8
#PBS -l walltime=30:00
#PBS -N alanin.namd
#PBS -j oe 
#PBS -q	debug 

set echo 

cd $PBS_O_WORKDIR

 source /usr/share/modules/init/csh
source /etc/csh.cshrc.psc
module load namd/2.7b1

ja
mpirun -np $PBS_PPN dplace -s1  namd2 alanin.namd > alanin.log 
ja -chlst

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