[ase-users] MPI ASE

[Zeyuan Tang]

Sorry, I saw your cores wrongly.
If you specified 2 nodes with 20 ppn on each node in your pbs script,
then exitcode = os.system('mpirun -r ssh -n 40 vasp')

Zeyuan Tang

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From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Zeyuan Tang via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Saturday, April 1, 2017 8:47 PM
To: Jwala Parajuli; ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] MPI ASE



It's not ase's problem. I guess you can't use multiple nodes without ase.
The problem is probably resulted by the communication between nodes.
Try to add "-r ssh" to your vasp script (using ssh instead of rsh for node communication).
Then exitcode = os.system('mpirun -r ssh -n 20 vasp').

Hope it helps
Zeyuan Tang
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Jwala Parajuli via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Friday, March 31, 2017 1:25 PM
To: ase
Subject: [ase-users] MPI ASE

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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