Ada: ADF

Introduction

Quantum chemistry software entirely based on the DFT (Density Functional Theory) method.

ADF is the acronym of Amsterdam Density Functional.

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

Availability

The following versions are available:

  • 2012.01c
  • 2013.01c
  • 2014.05 (by default)
  • 2016.101
  • 2017.106

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

Important: The 2017.106 version is not compatible with the parallel environment. It is necessary to use mpich.

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

Version 2017.106 :

job2017.106.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

Versions prior to 2017.106 :

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

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

Version 2017.106 :

job2017.106.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/* .

Versions prior to 2017.106 :

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 mon_script_adf in the above examples. Details about the commands necessary for an ADF simulation are provided in the ADF documentation.

Documentation

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