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

[Ask Hjorth Larsen]

Hi

On Fri, 30 Dec 2011, Alex Eftimiades wrote:

> 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

In the ase.visualize.view function there's an if statement which causes 
the view command to not do anything when run in parallel. The idea appears 
to be that most people wouldn't want to open viewers when running a 
'serious' calculation.

Regards
Ask