Crystal

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Sample PBS Script

#!/bin/csh -f
#
#PBS -N c06
#PBS -o c06.out
#PBS -e c06.err
#PBS -j oe
#PBS -m abe
#PBS -r n
#PBS -l nodes=4:ppn=1
#PBS -l pmem=1024mb

#
set path = (/opt/intel/mpich/bin $path )
#1. You "MUST" copy the executable /apps/crystal/v1_0_2/bin/Pcrystal to the current working directory
set EXE = ./Pcrystal
set CPUS = 4


setenv LD_LIBRARY_PATH /opt/intel/mkl/8.1/lib/em64t
setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/opt/intel/fce/9.1.037/lib
setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/opt/intel/mpich/lib

echo "LD_LIBRARY_PATH=$LD_LIBRARY_PATH" > $HOME/.ssh/environment
echo "PATH=$PATH" >> $HOME/.ssh/environment

cd /scratch/ufhpc/agapito/crystal06/test_au_chain_parallel_2
echo '#' > ./machines.LINUX
cat $PBS_NODEFILE >> ./machines.LINUX
echo "Running $EXE:t"
/opt/intel/mpich/bin/mpirun -np $CPUS -machinefile machines.LINUX $EXE >& test2.out
echo "Done."
rm $HOME/.ssh/environment
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