Infi

11 Dual Intel Xeon processor at 3.06GHz

Avaliable Programs

DLPOLY 2

NWCHEM

ADF 2006

Script

#! /bin/bash
# queue system setup:
# pe request
#$ -pe n0 6

#ADF environment
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

#MPI
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=6
export P4_GLOBMEMSIZE=32000000
export GFORTRAN_UNBUFFERED_ALL=y

cd /home/pmiro/Water/

$ADFBIN/adf -n $NSCM < aigua.in > aigua.out