[ase-users] MPI ASE

[Jwala Parajuli]

Dear ase users,
I am running vasp calculator in ase-python interface. I submit my job in
HPC using pbs script. I specified 2 nodes with 20 ppn on each node in my
pbs script. But my vasp calculation is not using specified nodes and ppn.

Then i went back and checked my vasp script (run_vasp.py) which i created
to run vasp, which is as follows:-

import os
exitcode = os.system('vasp')

If i modify this to:
 import os
exitcode = os.system('mpi -n 20 vasp')

I can run my job using 20 cores. But the probelm is i want to use multiple
nodes. My program is using only one node with 20 cores. How do i make my
program run on multiple nodes ?
-- 
Jwala Parajuli
*BS Nanosystems Engineer*
*Graduate Research Assistant*
*College of Engineering & Science*
*Louisiana Tech University*
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