Ada: ADF

Introduction

ADF (Amsterdam Density Functional) is a quantum chemistry software entirely based on the DFT (Density Functional Theory) method.

The ADF suite also contains the NMR program (prediction of NMR properties).

Availability

The following versions are available:

  • 2012.01c
  • 2013.01c (Default version)
  • 2014.05

This software is available on Ada in parallel MPI mode.

IDRIS users can access all the files of this software (binaries, documentation and test batteries, …).

Launching script

Here is an example of a launching script for a calculation executed in the WORKDIR :

job.ll
# @ job_name         = ADF
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ job_type         = parallel
# @ total_tasks      = 64
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisation ###
module load adf
 
### Command echoes ###
set -x
 
### Run the calculation ###
./mon_script_adf > data.out

Here is an example of a launching script for a calculation executed in the TMPDIR :

job.ll
# @ job_name         = run_adf
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ job_type         = parallel
# @ total_tasks      = 4
# @ wall_clock_limit = 1:00:00
# @ queue
 
### Module initialisation ###
module load adf
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
./mon_script_adf > data.out
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

This job is submitted by using the llsubmit command :

llsubmit job.ll

Specific software parameters

An ADF calculation consists of several steps which are generally grouped together in a script called here mon_script_adf. Details about the commands necessary for an ADF simulation are provided in the ADF documentation.

Documentation

The ADF official site is: http://www.scm.com/