Adf2006oninfi

go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, ADF, ADF 2006

#! /bin/bash
# queue system setup:
# pe request
#$ -pe n 4
#MPI stuff
export MPIDIR=/opt/mpi
export PATH=$MPIDIR:$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib
export P4_RSHCOMMAND=rsh
export SCM_MACHINEFILE=$TMPDIR/machines
export SCMWISH=""
export NSCM=4
export P4_GLOBMEMSIZE=16000000
export GFORTRAN_UNBUFFERED_ALL=y
#ADF environment
export TMPDIR=/scratch
export ADFHOME=/opt/adf2006.01
export ADFBIN=$ADFHOME/bin
export ADFRESOURCES=$ADFHOME/atomicdata
export SCMLICENSE=$ADFHOME/license
export SCM_TMPDIR=$TMPDIR
export SCM_USETMPDIR=yes
cd /home/username/subdirectory
$ADFBIN/adf -n $NSCM <  input.in  > output.out
mv TAPE21 input.t21
rm t21.*
rm logfile