ADF, the Amsterdam Density Functional program package, is available on the national compute cluster Lisa. To use ADF, your login must be added to the "adf" group. Contact email@example.com.
The ADF environment is defined with:
module load adf
# ADF example batch job on Lisa. # # Water Geometry Optimization with Delocalized Coordinates. # cf. http://www.scm.com/Doc/Doc2006.01/ADF/Examples/page6.html # #PBS -S /bin/bash #PBS -lnodes=2:ppn=8 #PBS -lwalltime=0:05:00 #PBS -j oe if [ -z "$PBS_NODEFILE" ] then >&2 echo ERROR: ADF should not be run interactively. >&2 echo ERROR: Please use \"qsub $0 \" to submit this script as a batch job. exit 1 fi # Load the appropriate modules for running ADF 2006. # paffinity is to ensure that processes are bound to cores module load adf module load paffinity # set the stacksize limit to 1 GB ulimit -s 1048576 # Compute the number of cores from the PBS nodefile # Set the ADF dependent environment variable NSCM to the number of tasks export NSCM=`wc -l < $PBS_NODEFILE` # ADF specific environment: export SCM_MACHINEFILE=$PBS_NODEFILE export SCM_TMPDIR="$TMPDIR" export SCM_USETMPDIR=yes # for the MPI environment: export NETWORK=ib export MPIVERS=hpmpi # Change the current directory to where the batch job was submitted. cd $PBS_O_WORKDIR # Remove previous intermediate and output files. rm -f TAPE21 t21.O t21.H t21.H2O # ADF example run. # To run ADF with input read from a file: adf < /dir/to/inputscript adf <<eor Title WATER Geometry Optimization with Delocalized Coordinates Atoms O 0.000000 0.000000 0.000000 H 0.000000 -0.689440 -0.578509 H 0.000000 0.689440 -0.578509 End Basis Type TZP Core Small End Geometry Optim Deloc End End Input eor # Rename the output file. mv TAPE21 t21.H2O