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. | ''job'' is the name of the job you want to run. | ||
''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). | ||
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1) First of all, download the | 1) First of all, download the script: | ||
[[Image:vasp.tgz]] | [[Image:vasp.tgz]] | ||
and uncompress | and uncompress it. | ||
'''NOTE:''' 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). | |||
Revision as of 14:36, 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 you want to run it.
Script Syntax: vasp.sh job queue proc
job is the name of the job you want to run.
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.
NOTE: 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).