Vasp.sh

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The script vasp.sh prepares and submits a .sub file to the queue where you want to run it.

Script Syntax: vasp.sh job queue proc

job is the name of the job you want to run with VASP.

queue is the type of processor where you want to run the job.
      (Available Options: c0:mono; q0:quad; c4m8:4cores with 8GB; c8m24:8cores with 24GB; c12m48ib:12cores with 48GB and Infini Band).

proc is the number of processors you want to use for the calculation.                 

Example: vasp.sh example c4m8 16 ==> the script prepares and submits a file called example.sub to the c4m8 queue using 16 procs (tekla2).

INSTALLATION STEPS

1) Download and uncompress the script:

File:Vasp.tgz

2) If you want to use this script from whatever directory you are working on, save it into a directory that exists in your $PATH (check it by typing: echo $PATH).

3) Run the script

IMPORTANT NOTES:

- If you want to use this script from whatever directory you are working on, save it into a directory that exists in your $PATH (check it by typing: echo $PATH).

- This script uses vasp_4.6 for jobs to be run in tekla and vasp_5.2 for those to be run in tekla2.