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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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'''Script Syntax''': ''vasp-job.sh jobname queuename number_of_processors''  
'''Script Syntax''': ''vasp-job.sh jobname queuename number_of_processors''  
                 ''queue'' is the type of processor where you want to run the job
                 ''queue'' is the type of processor where you want to run the job
                 ('''c0''':mono; q0:quad; c4m8:4cores with 8GB; c8m24:8cores with 24GB; c12m48ib:12cores with 48GB and Infini Band).
                 ('''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 do you want to use for the calculation.
                 ''proc'' is the number of processors do you want to use for the calculation.
                Available options: c0 q0 c4m8 c8m24
                ''proc'' is the number of processors
                  
                  


'''Example''':  you are in the directory ~/Trabajo/blabla and run  ''adjust.sh q0 16 ''  ==> the scripts prepares a file called ''blabla.sub'' ready to be run with qsub on q0, 16 procs (tekla1).
'''Example''':  ''vasp.sh example c4m8 16 ''  ==> the script prepares and submits a file called ''example.sub'' to the c4m8 queu using 16 procs (tekla2).
 
'''Output file''': ''dir.sub'' (where ''dir'' is the directory where you are)
 
'''Used files/subprograms''': ''proto1.sub, proto2.sub''
 






== INSTALLATION STEPS ==
== INSTALLATION STEPS ==




1) First of all, download the program:
1) First of all, download the program:


       [[Image:adjust.tgz]]
       [[Image:vasp.tgz]]
 
and the files:
 
      [[Image:proto1.tgz]], [[Image:proto2.tgz]]


and uncompress them. Place the files proto1.sub and proto2.sub in a directory of your choice, named for simplicity directory A.
and uncompress them. Place the files proto1.sub and proto2.sub in a directory of your choice, named for simplicity directory A.
2) Go to line 35 of adjust.sh and change the path with the path of the directory A. For example:
 
dir=/hombe/lbellarosa/bin/scripts/VASP ===> dir=/home/nlopez/Trabajo/abracadabra/VASP
3) Now you can run the script typing:
      adjust.sh queue processors

Revision as of 14:22, 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-job.sh jobname queuename number_of_processors 

                queue is the type of processor where you want to run the job
                (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 do 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 queu using 16 procs (tekla2).


INSTALLATION STEPS

1) First of all, download the program: 

      File:Vasp.tgz

and uncompress them. Place the files proto1.sub and proto2.sub in a directory of your choice, named for simplicity directory A.

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