Adjust.sh: Difference between revisions

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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]]
go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]]




The script ''adjust.sh'' prepares a .sub file, ready to be run on the queue you want.
The script ''adjust.sh'' prepares a .sub file, ready to be run on the queue you want.


'''Launching''': ''adjust.sh queue proc comp''  
'''Launching''': ''adjust.sh queue proc''  
                 ''queue'' is the type of processor where I want to run the calculation
                 ''queue'' is the type of processor where I want to run the calculation
                 Available options: c0 q0 c4m8 c8m24
                 Available options: c0 q0 c4m8 c8m24
 
                 ''proc'' is the number of processors
                 ''proc'' is the number of processors
               


                ''comp'' is where we are running the calculation
'''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).
                Available options: tekla1|tek1|t1 for tekla and tekla2|tek2|t2 for tekla2


'''Output file''': ''dir.sub'' (where ''dir'' is the directory where you are)
'''Output file''': ''dir.sub'' (where ''dir'' is the directory where you are)
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       [[Image:adjust.tgz]]
       [[Image:adjust.tgz]]


and uncompress it.
and the files:
 
 
2) As soon as you have done it, get this:
 
      [[Image:mInv.tgz]]
 
uncompress it and compile it:  
'' g77 mInv.f -o x.mInv''
and put it in the directory you want (named, for simplicity, directory A).


      [[Image:proto1.tgz]], [[Image:proto2.tgz]]


3) CHANGE THE PATH THAT APPEARS IN LINE 12 of gv_vasp.sh
and uncompress them. Place the files proto1.sub and proto2.sub in a directory of your choice, named for simplicity directory A.


  /home/lbellarosa/src/complex/Cell  ===>  path of directory A


the path where you put your ''x.mInv'' program (i.e., /home/nlopez/Trabajo/directory A/x.mInv).
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




4) Now you can run the script typing:
3) Now you can run the script typing:


       gv_vasp.sh file
       adjust.sh queue processors

Latest revision as of 15:14, 22 June 2010

go back to Main Page, Computational Resources, Scripts, Scripts for VASP


The script adjust.sh prepares a .sub file, ready to be run on the queue you want.

Launching: adjust.sh queue proc 

                queue is the type of processor where I want to run 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[edit]

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
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