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How to start NEB job on quad-core processor

Posted: Mon Feb 16, 2009 3:40 am
by Jiaye Li
Dear All

I tend to start NEB job on my quad-core PC. I generated 4 new images (00-05) via nebmake.pl, but I don't know how to submit it? For a common optimization job, I used mpirun -np 2 ~/bin/vasp. After typing this commend, I found that only files in 01 and 02 folders have been updated. 03, 04 and 05 seems not running.

Could anybody tell me how to submit the job? Thanks.

How to start NEB job on quad-core processor

Posted: Mon Feb 16, 2009 6:13 am
by graeme
Use: mpirun -np 4 ~/bin/vasp , and specify IMAGES=4 in your INCAR file.

How to start NEB job on quad-core processor

Posted: Tue Feb 17, 2009 12:59 am
by Jiaye Li
Thank you graeme. At this time, all the images begin to calculate.

Could any body tell me how to visualise the images in folder of 01 02 03 and 04? I want to make sure whether nebmake.pl has generated right structures.
Thanks in advance.

How to start NEB job on quad-core processor

Posted: Tue Feb 17, 2009 5:48 am
by graeme
There are probably lots of ways to do this, but one is to use the nebmovie.pl script which is part of this collection: http://theory.cm.utexas.edu/vtsttools/scripts/
A program such as jmol can be used to visualize the resulting xyz movie file.

How to start NEB job on quad-core processor

Posted: Thu Feb 19, 2009 2:14 am
by Jiaye Li
Thanks a lot.