NEB parallel

Message

Jiaye Li · #1 Post by **Jiaye Li** » Mon Oct 15, 2007 11:57 am

Hi

I am trying to do NEB calculations. Now I have 5 nodes (individual PCs), and the ip is from 192.168.0.1-192.168.0.5.

I have compile the NEB code and divided the structure between start and end POSCAR into 5 images. I want to submit a parallel job to calculate five image via the five PCs simultaneously, say one image on one PC. How can I achieve this? Should I add NPAR to INCAR?

Thanks.

#2 Post by **admin** » Tue Oct 16, 2007 2:32 pm

the exact way how you have to write your submit script depends on the queuing system (PBS,SGE,...), please ask your system administrator how to setup such a script.
In principle you have to do the following to run a NEB calculation:
1) copy vasp (parallel executable) to the master node
2) transfer the structure of the subdirectories 00 - 06 to the master node and copy a POSCAR in each of these subdirectories, KPOINTS, POTCAR and INCAR have to be in the parent directory, like the vasp executable
3) run vasp, the distribution of the images to the nodes is done automatically by vasp.
4) copy back the files from the subdirectories into the corresponding subdirectories on your disk.

Jiaye Li · #3 Post by **Jiaye Li** » Wed Oct 17, 2007 1:29 am

Dear admin

Thanks for your reply.

I don't have any queing system on my PC clusters. Thus is it possible to write a script to submit these jobs? Or copy 01 to 192.168.1.1, copy 02 to 192.168.1.2 ... then submit the jobs individually and manually, do you think it reasonable?