[gpaw-users] Unable to view(atoms) with mpirun gpaw-python

Alex Eftimiades alexeftimiades at gmail.com
Fri Dec 30 22:15:32 CET 2011


I have ase, gpaw, mpi (openmpi), and python installed via aptitude on  
Ubuntu 11.10.
I did a simple set of tests:

I have two files:

File 1:
from ase import view
from ase.structure import nanotube
from gpaw.mpi import *

tube=nanotube(4,4)*(1,1,3)

view(tube)
___________________________________________

File 2:
from ase import view
from ase.structure import nanotube
from gpaw.mpi import *

tube=nanotube(4,4)*(1,1,3)

if world.rank==0:
     view(tube)
world.barrier()
____________________________________________

I do not see any reason for putting world.barrier() at the end of File  
2, but considering how little I know about how gpaw-python works with  
mpi, I thought I would be safe and leave it there.
I executed these two files with each of the following commands:

python
gpaw-python
mpirun -np 4 gpaw-python
_____________________________________________

I received the following results:

		python			gpaw-python		mpirun -np 4 gpaw-python
File 1:	correct result		correct result		nothing	
File 2:	correct result		correct result		nothing

So the question remains--how can I get a view of my atoms with mpirun  
gpaw-python? If you are still skeptical of the functionality of my mpi  
or gpaw-python, I can assure you I have been able to calculate the  
potential energy of a nanotube(4,4) using mpirun -np 4 gpaw-python

Thanks,
Alex









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