How to start NEB job on quad-core processor

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Jiaye Li · #1 Post by **Jiaye Li** » Mon Feb 16, 2009 3:40 am

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.

graeme · #2 Post by **graeme** » Mon Feb 16, 2009 6:13 am

Use: mpirun -np 4 ~/bin/vasp , and specify IMAGES=4 in your INCAR file.

Jiaye Li · #3 Post by **Jiaye Li** » Tue Feb 17, 2009 12:59 am

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.

graeme · #4 Post by **graeme** » Tue Feb 17, 2009 5:48 am

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.

Jiaye Li · #5 Post by **Jiaye Li** » Thu Feb 19, 2009 2:14 am

Thanks a lot.