Vasp.sh: Difference between revisions
New page: 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. '''Scri... |
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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. | The script '''''vasp.sh''''' is a very simple script that prepares and submits a ''.sub'' file to the queue where you want to run it. | ||
'''Script Syntax''': ''vasp | |||
'''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 (from ''tekla2''). | |||
== INSTALLATION STEPS == | |||
1) | 1) Download and uncompress the script: | ||
[[Image:vasp.tgz]] | |||
and the | 2) Edit the script vasp.sh and in lines 50 and 82 change ''maxgarcia'' by your ICIQ's e-mail account (I don't want to receive an e-mail every time you submit a job to the cluster!) | ||
3) If you want to run 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''). | |||
4) Now you can run the script typing: | |||
''vasp.sh job queue proc'' | |||
'''IMPORTANT NOTES:''' | |||
- This script uses ''vasp_4.6'' for jobs to be run in ''tekla'' and ''vasp_5.2'' for those to be run in ''tekla2''. | |||
- By default, this script removes the files WAVECAR, CHG and CHGCAR. If you need them, just remove from the line 66 and 103 of the script vasp.sh the following: ''rm CH* W*'' | |||
Latest revision as of 20:03, 25 September 2012
Go back to Main Page, Computational Resources, Scripts, Scripts for VASP
The script vasp.sh is a very simple script that 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 (from tekla2).
INSTALLATION STEPS[edit]
1) Download and uncompress the script:
File:Vasp.tgz
2) Edit the script vasp.sh and in lines 50 and 82 change maxgarcia by your ICIQ's e-mail account (I don't want to receive an e-mail every time you submit a job to the cluster!)
3) If you want to run 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).
4) Now you can run the script typing:
vasp.sh job queue proc
IMPORTANT NOTES:
- This script uses vasp_4.6 for jobs to be run in tekla and vasp_5.2 for those to be run in tekla2.
- By default, this script removes the files WAVECAR, CHG and CHGCAR. If you need them, just remove from the line 66 and 103 of the script vasp.sh the following: rm CH* W*