ADF
From ScientificComputing
Contents
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