ADF

Description

ADF is a quantum chemistry software from the company AMS originating from the Vrije Universiteit Amsterdam.

Getting access to ADF

The license for ADF is financed by the D-CHAB and therefore restricted to members of certain institutes. Please check

https://scicomp.ethz.ch/wiki/AMS_(ADF)_License

other institutes can get access by contributing to the financing of the licenses. They can contact the IT support group of D-CHAB through the email address listed on the wiki page linked above.

Available versions on Euler

Version	Module load command
2017.114	module load stack/2024-06 openmpi/4.1.6 adf/2017.114
2022.105	module load stack/2024-06 openmpi/4.1.6 adf/2022.105
2023.101	module load stack/2024-06 openmpi/4.1.6 adf/2023.101
2024.102	module load stack/2024-06 openmpi/4.1.6 adf/2024.102

How to submit a job

ADF input files are usually written as shell or bash scripts.

sbatch [Slurm options] my_ADF_script.sh

alternatively, you can use a jobscript

Parallel jobs

Work in progress.

Example input file

#!/bin/bash

$AMSBIN/ams <<eor

   Task GeometryOptimization

   System
      Atoms
         H 0.0 0.0 0.0
         H 0.9 0.0 0.0
      End
   End

   Engine ADF
      Basis
         Type DZP
      End
 
      XC
        GGA PBE
      End
   EndEngine
eor