[ase-users] MPI ASE

[Tristan Maxson]

​​
This formatting seems a bit strange, I have never seen the command as
"mpi".  Assuming this is the same as "mpirun" or "mpiexec" simply request
more nodes and use a higher "-n" (most systems call this np I think as
well).

# Assuming 2 nodes, 20 cores each
import os
exitcode = os.system('mpi -n 40 vasp')

Most systems will have enviroment variables you might be able to read as
well.  PBS_NP is a common one, which will give you this value.

Thank you,
Tristan Maxson


On Fri, Mar 31, 2017 at 1:25 AM, Jwala Parajuli via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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*
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20170331/a5179f20/attachment.html>