Submit VASP calculations to Irdis5
This container submits VASP calculations to Iridis5.
Configuration
Environment variables
The process is configured through environment variables
| Variable | Default | Description |
|---|---|---|
JOB_NAME |
vasp |
The name of the job. Used to find jobs in the queue |
JOB_EMAIL |
n/a | The email address to send notification of finished calculations |
USERNAME |
n/a | The Iridis5 account used for this calculation |
Volumes
The container expects some externally mounted volumes to provide information
| Mount point | Content |
|---|---|
/data/vasp |
Contains the VASP input files (INCAR,POSCAR,POTCAR,KPOINTS) |
/ssh |
Should mount the users private RSA key for password-less login |
The container expects the private key to reside in
/ssh/id_rsawith appropriate permissions.