Vasp.sh: Difference between revisions
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'''Script Syntax''': ''vasp.sh job queue proc'' | '''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). | '''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 == | |||
== INSTALLATION STEPS == | |||
1) First of all, download the script: | 1) First of all, download the script: | ||
[[Image:vasp.tgz]] | |||
and uncompress it. | and uncompress it. | ||
''' | |||
'''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''. | |||
Revision as of 15:02, 25 September 2012
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
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) First of all, download the script:
File:Vasp.tgz
and uncompress it.
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.