Coco.sh: Difference between revisions
Lbellarosa (talk | contribs) New page: go back to Main Page, Computational Resources, Scripts, Useful_scripts The script ''coco.sh'' starts its job with a POSCAR/CONTCAR input file, it changes it to a format t... |
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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[ | go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]] | ||
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''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 | ||
Latest revision as of 15:14, 22 June 2010
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
The script coco.sh starts its job with a POSCAR/CONTCAR input file, it changes it to a format that gaussview can read, runs gaussview so you can change the coordinates of the atoms as you like, and then translates back the .com file to a POSCAR/CONTCAR file, removing the old one.
Launching: coco.sh file queue proc
file: it's the input (and the output) file: POSCAR or CONTCAR
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 coco.sh CONTCAR c4m8 16 ==> the scripts creates a new file called CONTCAR and a job script called blabla.sub ready to be run with qsub on c4m8, 16 procs (tekla2).
Output file: file (where file can be either POSCAR or CONTCAR)
Used files/subprograms: pos2xcry.pl, xcr_gv.sh, gview, gv_vasp.sh, adjust.sh (in the Luca's version)
INSTALLATION STEPS[edit]
1) Download the program:
File:Coco.tgz
and uncompress it.
2) The file is ready to be run IF AND ONLY IF you have installed successfully all its subprograms/subfiles. If not, go back to Useful_scripts and download each of the scripts you need, and install each of them!!!!!