qmakegf

#!/bin/bash

echo "setting up PBS -t "
file=scratch/go_gsm_dft.qsh

rm -f scratch/gsmdone*
#rm -f scratch/paragsm*
#rm -f scratch/tsq*

cat scratch/go_gsm_dft > $file
echo " " >> $file
#echo "#PBS -l qos=flux -q flux" >> $file
#echo "#PBS -A paulzim_flux" >> $file
echo "#PBS -l nodes=1:ppn=2 -l pmem=2000MB -l walltime=96:00:00" >> $file
echo "#PBS -e `pwd`/scratch -o `pwd`/scratch" >> $file
echo "#PBS -q guest" >> $file
echo " " >> $file
echo 'ID=`printf "%0*d\n" 4 ${PBS_ARRAYID}`' >> $file
echo " " >> $file
echo "source /export/zimmerman/paulzim/qchem/qchemjan42013cg/paul.set.local" >> $file
#echo "source /export/zimmerman/paulzim/qchem/qchemjan42013c/paul.set.local" >> $file
echo " " >> $file
echo "cd `pwd`" >> $file
#echo "export QCTHREADS=6" >> $file
echo "export OMP_NUM_THREADS=2" >> $file
echo './gfstringq.exe ${PBS_ARRAYID} 1 > scratch/paragsm$ID' >> $file
echo " " >> $file
echo 'rm $QCSCRATCH' >>	$file
echo 'echo "done with paragsm$ID" > scratch/gsmdone${PBS_ARRAYID}' >> $file