ADF

General Information

Home pageVersionModule dependencies
MPT
www.scm.com2014.01mpt/2.10
2016.102mpt/2.14

ADF is computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT).

Usage on Vilje

Load one the adf and the corresponding mpt modules to use ADF on Vilje, e.g.:

$ module load mpt/2.14 adf/2016.102

Sample ADF Job Script

#!/bin/bash
###################################################
#
#  ADF test job
#
###################################################
#
#PBS -N test
#PBS -A nn1234k
#PBS -l select=2:ncpus=32:mpiprocs=16
#PBS -l walltime=24:00:00
#
 
module load mpt/2.14
module load adf/2016.102
 
case=$PBS_JOBNAME
 
cd $PBS_O_WORKDIR
 
# Create (if necessary) the working directory
w=/work/$PBS_O_LOGNAME/adf/$case
if [ ! -d $w ]; then mkdir -p $w/tmp; fi

export SCM_TMPDIR=$w/tmp

# Copy inputfile and move to working directory
cp $case.inp $w
cd $w

export SCM_IOBUFFERSIZE=512

procs=`cat $PBS_NODEFILE | wc -l`
 
adf -n $procs < $case.inp

Test case: H2O Geometry Optimization

This example describes geometry optimization of the water molecule, using the (default) localdensity functional approximation (LDA).

See the ADF Examples web page for a description of this test case.

  1. Unpack the test case files$ tar xf /sw/sdev/Modules/adf/adf-2016.102/share/H2O.tar
  2. Replace nn1234k with your project account number in the adf.pbs job script, and submit the job to the queuing system$ qsub adf.pbs
  3. When the job has finished, check the output file and compare with the output H2O.outincluded in test case.

Further Information

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