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 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