Vasp.sh

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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.
                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).

Output file: dir.sub (where dir is the directory where you are)

Used files/subprograms: proto1.sub, proto2.sub

INSTALLATION STEPS

1) First of all, download the program:

      File:Adjust.tgz

and the files:

      File:Proto1.tgz, File:Proto2.tgz

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