Script Example - GridChem GAMESS

#!/bin/sh

#PBS -m bae

#PBS -N butadienegeometry 

#PBS -q shared 

#PBS -M ccg-admin@ccg-mw2.ncsa.uiuc.edu

#PBS  -V

#PBS -j oe 

#PBS -l walltime=1:30:0,nodes=1:ppn=1

#PBS -A uic151

set -x

. /etc/profile.d/modules.sh;

module load globus;

module load uberftp;

module load gamess

export X509_USER_PROXY=/home/gridchem/moor1577/tempdirs/tempdirvT4JIpO/x509up_p15544.filelJWCyi.1

###2007/05/03 export LD_LIBRARY_PATH=/opt/gnu/gmp/lib:/opt/gnu/mpc/lib:/opt/gnu/gcc/lib64:/opt/gnu/mpfr/lib:/opt/gnu

/lib:/opt/gnu/lib64:/opt/mvapich2/pgi/ib/lib:/opt/pgi/linux86-64/13.2/libso   # NOT NEEDED

jobid=`echo $PBS_JOBID |sed 's/\..*//' `

jobdir="butadienegeometry.trestles.sdsc.teragrid.org.$jobid.140916"

export OutDir=/home/gridchem/moor1577/moor1577_proj/$jobdir

export OutDir0=/home/gridchem/moor1577/moor1577_proj

if [ ! -d $OutDir0 ] ; then

  echo "Making dir: $OutDir0"; 

  mkdir -p $OutDir0 || exit 1;  # let us stop if we can not make this dir - it is too important

fi

# we need to export SCRATCH_BATCH 

export HOME_BATCH=/home/gridchem/moor1577/moor1577_proj/$jobdir

export SCRATCH_BATCH=/oasis/scratch/trestles/$USER/$PBS_JOBID

if [ ! -d $HOME_BATCH ] ; then 

  echo "Linking HOME_BATCH to SCRATCH_BATH: $HOME_BATCH -> $SCRATCH_BATCH"   ; 

  ln -s $SCRATCH_BATCH $HOME_BATCH  || exit 1;

fi

# change directory to SCRATCH_BATCH

cd $SCRATCH_BATCH

pwd

# 2006/03/31 make a link of the Outdir into OutDir for convenience

#/bin/ln -s  /home/gridchem/moor1577/tempdirs/tempdirvT4JIpO $OutDir/

###which uberftp

###echo "DEBUG: TEMP01AAAAAA 20070301 skk ";  ls -l $X509_USER_PROXY

cp -p /home/gridchem/moor1577/tempdirs/tempdirvT4JIpO/butadieneinputfile.inp .

Diskoutputfile_with_dir=$SCRATCH_BATCH/butadienegeometry.out

trap ". /home/gridchem/moor1577/tempdirs/tempdirvT4JIpO/qsubin15549_cleanup ; exit 99 " XCPU INT TERM CHLD  

tmp=`echo $PATH | wc -c ` ; if [ $tmp -gt 750 ] ; then echo "YOU HAVE A PATH LENGTH OF $tmp CHARACTERS - SO YOU ARE 

APPROACHING OR YOU ARE OVER THE  GAMESS_STUPIDITY PATH LENGTH OF 846 - PLEASE CLEAN PATH "; fi

echo "length of path : \$tmp"

/home/diag/opt/gamess/rungms butadieneinputfile 00 1  > $Diskoutputfile_with_dir

. /home/gridchem/moor1577/tempdirs/tempdirvT4JIpO/qsubin15549_cleanup