Purpose: Density Functional Theory
Latest version: 2021.104
License: (warning) Must be provided by the user.
              Proprietary License _ext-link
Website: https://www.scm.com/ _ext-link

Amsterdam Density Functional (ADF) is a proprietary software suite for density functional theory (DFT) calculation of molecular systems, especially inorganic systems.

ADF implements Kohn-Sham-type DFT calculations to finite molecular systems, in gas phase or in solution. It applies LDA, GGA, and in some cases hybrid and meta-GGA functionals, including relativistic effects, to Slater-type orbitals.

SLURM Submit script example

More information about the submit script can be found using the Job Script Generator.


adf_example.slm
#!/bin/bash
#SBATCH -J adf_example
#SBATCH -e adf_example.%j.err
#SBATCH -o adf_example.%j.out
#SBATCH -p std
#SBATCH -n 1
#SBATCH -t 0-02:00
 
module load apps/adf/2019.103
 
##
#  Modify the input and output files!
INPUT_FILE=adf_example.inp
OUTPUT_FILE=adf_example.out
 
##
#  You don't need to modify nothing more
cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH}
cd ${SCRATCH}

adf ${INPUT_FILE} ${OUTPUT_FILE}
 
cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR}

Sbatch options:

The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.

  • -J: Name for the job's allocation.
  • -e: Name of the sterr redirection filename.
  • -o: Name of the stdout redirection filename.
  • -p: Name of the partition (queue) where the job will be submited.

  • -n: Number of tasks.

  • -t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.