[ase-users] disabling parallel I/O

[Ask Hjorth Larsen]

Hi Noam,

2017-06-27 16:49 GMT+02:00 Noam Bernstein via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi - is there any way to disable the automatically parallelized I/O in ASE
> (ideally on a per-call basis)?  I’d like to read a trajectory file into a
> parallel program, have each process operate on a subset of the
> configurations, and write its results to a separate file for each input
> configuration.  The simplest way to code this is to have the parallel input
> in ase.io.read, but not in ase.io.write.  Is there any way to achieve that?
>
> The documentation seems to imply that if mpi4py is available it’ll be used
> automagically.

I am not quite sure what your situation is.  In which way is your
program parallel?

That being said, you make all the cores write by calling Trajectory
directly and giving the 'master' flag on all cores:

  fd = Trajectory(filename, 'w', master=True)

Best regards
Ask

>
> thanks,
> Noam
>
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