[gpaw-users] How to set up atoms in serial and perform calculations in parallel

[Nichols A. Romero]

Alex,

The magic you need is called MPI broadcast.

from gpaw.mpi import world
from gpaw.mpi import broadcast

if world.rank == 0:
  AtomsObject = <foo>
else:
  AtomsObject = None

broadcast(AtomsObject, root=0, comm=world)

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441


----- Original Message -----
From: "Alex Eftimiades" <alexeftimiades at gmail.com>
To: gpaw-users at listserv.fysik.dtu.dk
Sent: Saturday, October 29, 2011 5:15:37 PM
Subject: [gpaw-users] How to set up atoms in serial and perform calculations	in parallel


	In short, how might I create an atoms object in serial and perform a  
calculation in parallel? I have some external programs working to set  
up the atoms, and it would just be very convenient to be able to  
separate my code as:


serial (if rank = 0 or something):
     set up atoms...

barrier()

magically distribute atoms object to all ranks

calc={
.....
parallel={....},
}
atoms.set_calculator(calc)

atoms.get_potential_energy()



How might I do this?

Alex Eftimiades
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