ADF
From Vd
General information
The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. On titan there is both a serial version and parallel version in /site/ADF and /site/pADF respectively.
For the serial version, you need to load the intel module.
module load intel
There is also a adf-module that sets the environment variables needed by adf (ADFHOME, ADFBIN...).
The parallel version uses HP-mpi, which comes with the program. An example of a parallel runscript for Titan is:
#!/bin/sh
#$ -S /bin/bash
#$ -N ADF-parallel
. /site/bin/jobsetup
cd $HOME/ADF
# Set ADF environment :
export ADFHOME=/site/pADF/adf2007.01
export ADFBIN=$ADFHOME\/bin
export ADFRESOURCES=$ADFHOME\/atomicdata
export SCMLICENSE=$ADFHOME\/license
export SCM_MACHINEFILE=$TMP\/machines
export SCM_TMPDIR=$ADFHOME\/tmp
export SCM_USETMPDIR=yes
export MPIDIR=$ADFHOME\/bin/hpmpi/lib/linux_amd64/
# Are we using Ethernet og InfiniBand ?
NOIB=$(for n in $(uniq $TMP/machines); do qconf -se $n | grep infiniband=false; done|wc -l)
if [ $NOIB == 0 ] ; then
#
# Set HPMPI interconnect :
#
# InfiniBand
export MPI_IC_ORDER="psm"
echo "All nodes have InfiniBand, Infiniband selected"
else
# Gigabit Ethernet/tcp
export MPI_IC_ORDER="tcp"
echo "Not all nodes have InfiniBand, Ethernet/tcp selected"
fi
# What did we get to run on :
echo "Got $NSLOTS processors."
echo "Machines:"
cat $TMPDIR/machines
echo "HPMPI interconnect MPI_IC_ORDER : " $MPI_IC_ORDER
# Start the ADF job :
$ADFBIN/adf < test-1-adf2007_n1.inp > test-1-adf2007_n1.out
exit 0
Edit this runscript to fit your input and output files