#!/bin/csh 
#  Request maximum wallclock time for job
#PBS -l walltime=01:00:00
#  select=<number nodes>,ncpus=<cores/node>,mpiprocs=<MPI procs/node>
#  Total cores requested = <number of nodes> X <MPI procs/node>
#PBS -l select=8:ncpus=8:mpiprocs=8
#PBS -l application=gamess
#  Specify how to distribute MPI procs. across nodes
#PBS -l place=scatter:excl
#  Request job name
#PBS -N linux_gamess
#  Request PBS job queue for job
#PBS -q standard
#  Specify to keep stdout/stderr job files
#PBS -k eo
#  Select Project ID
#PBS -A ARLAP96090PIO
#  Request environment variables be expported from script
#PBS -V
#
# Note:
# If this is your first time running GAMESS please read 
#   $SAMPLES_HOME/gamess/README_GAMESS.TXT
# for very important information to setup GAMESS !!!!
#
#############################################################
# change the below stub variable to your own filename prefix,
# ie, if "benzoquinone.inp", then stub is benzoquinone 
#############################################################
set stub=benzoquinone_L4
#
set JOBID=`echo $PBS_JOBID | cut -f1 -d.`
echo job $JOBID starting at `date` on `hostname`
cd ${HOME}/gamess/input
echo starting in `pwd`
#
# exports or setenv
#
setenv GMSPATH /usr/cta/gamess/opt/0+
# intel math kernal libraries and stuff
#setenv LD_LIBRARY_PATH /opt/compiler/intel/mkl81/lib/em64t:/opt/compiler/intel/compiler91/x86_64/lib:${LD_LIBRARY_PATH}
module load intel
cat /etc/passwd | grep `whoami` | cut -f7 -d: | grep csh 
if ( $status == 0 ) then
  if ( ! -e $HOME/.gamess.env ) then
   echo "module load compiler/intel11.1" > $HOME/.gamess.env
#     echo "module load ti06/intel9.1 ti06/openmpi-1.3" > $HOME/.gamess.env
#     echo 'setenv LD_LIBRARY_PATH /opt/compiler/intel/mkl81/lib/em64t:/opt/compiler/intel/compiler91/x86_64/lib:${LD_LIBRARY_PATH}' >> $HOME/.gamess.env
  endif
else
  if ( ! -e $HOME/.gamess.env ) then
   echo "module load compiler/intel11.1" > $HOME/.gamess.env
#     echo "module load ti06/intel9.1 ti06/openmpi-1.3" > $HOME/.gamess.env
#     echo 'export LD_LIBRARY_PATH=/opt/compiler/intel/mkl81/lib/em64t:/opt/compiler/intel/compiler91/x86_64/lib:${LD_LIBRARY_PATH}' >> $HOME/.gamess.env
  endif
endif

setenv PATH ${GMSPATH}:${PATH}
if ( ! -e ${stub}.inp ) then
   echo "**ERROR: Cannot find ${stub}.inp ...."
   exit 1
endif 
echo "PATH=${PATH}"
echo  "LD_LIBRARY_PATH=${LD_LIBRARY_PATH}"

unlimit
set jobhost=`hostname -s`
set jobid=$JOBID
set cdir=`pwd`
set outfile=out.dat
###set outdir=`pwd`/$JOBID
setenv TMPD /usr/var/tmp/$LOGNAME/${stub}$JOBID
setenv WORKDIR ${TMPD}
set scr=/usr/var/tmp/$LOGNAME/scr
if (! -e $scr ) mkdir -p $scr
if (! -e $TMPD ) mkdir -p $TMPD
#chmod -R 755 *${jobid}*

set exechost=`hostname -s`
set NSLOTS=`wc -l $PBS_NODEFILE | cut -f1 -d " "`
echo exechost is $exechost
echo NSLOTS is $NSLOTS

pwd
ls -l

#module load intel 
echo "MODULES LIST ------------------------------------------vvv"
module list
echo "------------------------------------^^^^^^^^^^^^^^^^^^^"

#========================================================================
set host=""
foreach new_host (`cat $PBS_NODEFILE`)
  if ($new_host != $host) then
    set host=$new_host
    echo "Working on $host ...."
    /usr/bin/ssh -o StrictHostKeyChecking=no $host pwd
  endif
end
#========================================================================

if ( ! -d $HOME/scr ) then
   mkdir $HOME/scr
   chmod 750 $HOME/scr
endif

rm -f ~/scr/${stub}.* $WORKDIR/${stub}.F*

cp ${stub}.inp ${WORKDIR}
cd ${WORKDIR}
if ( $status !=  0 ) then
   echo "*ERR: CANNOT CD INTO WORKDIR:$WORKDIR "
endif
#run gamess
rungms ${stub}.inp >& ${stub}.log
#rungms.ksh ${stub}.inp > ${stub}.log
set st=$status
echo execution ended at `date` with status $st
if (  -e $HOME/.gamess.env ) then
   rm -f $HOME/.gamess.env
endif

exit 0