Adjust.sh: Difference between revisions

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

@@ Line 1: / Line 1: @@
-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.
-'''Launching''': ''adjust.sh queue proc comp''
+'''Launching''': ''adjust.sh queue proc''
-           ''queue'' is the type of processor where I want to run the calculation; acceptable options: c0 q0 c4m8 c8m24
+                 ''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
-           ''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).
-           ''comp'' is where we are running the calculation; available options: tekla1|tek1|t1 for tekla and tekla2|tek2|t2 for tekla2
-'''Output file''': ''file'' (without the ''.com'' extension; ready to be read with p4v, for example)
+'''Output file''': ''dir.sub'' (where ''dir'' is the directory where you are)
-'''Used files/subprograms''': ''x.mInv''
+'''Used files/subprograms''': ''proto1.sub, proto2.sub''
@@ Line 23: / Line 26: @@
 ) First of all, download the program:
-        [[Image:gv_vasp.tgz]]
+        [[Image:adjust.tgz]]
-and uncompress it.
+and the files:
+       [[Image:proto1.tgz]], [[Image:proto2.tgz]]
-) As soon as you have done it, get this:
+and uncompress them. Place the files proto1.sub and proto2.sub in a directory of your choice, named for simplicity directory A.
-       [[Image:mInv.tgz]]
-uncompress it and compile it:
+) Go to line 35 of adjust.sh and change the path with the path of the directory A. For example:
-'' g77 mInv.f -o x.mInv''
-and put it in the directory you want (named, for simplicity, directory A).
+dir=/hombe/lbellarosa/bin/scripts/VASP ===> dir=/home/nlopez/Trabajo/abracadabra/VASP
-) CHANGE THE PATH THAT APPEARS IN LINE 12 of gv_vasp.sh
+) Now you can run the script typing:
-   /home/lbellarosa/src/complex/Cell  ===>  path of directory A
+        adjust.sh queue processors
-the path where you put your ''x.mInv'' program (i.e., /home/nlopez/Trabajo/directory A/x.mInv).
-) Now you can run the script typing:
-        gv_vasp.sh file

Adjust.sh: Difference between revisions

Latest revision as of 15:14, 22 June 2010

INSTALLATION STEPS[edit]

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