[ase-users] Running vibration & infrared in parallel ?

[Jonas Björk]

Hi Markus,

Yes, there is A quite simple way of doing this:

Lets say your working directory for the infrared/vibrations calculation
is
/directory/infrared

Begin with creating a bunch of sub-directories, one for each process, so
that you end up with something like

/directory/infrared/1
/directory/infrared/2
/direcrory/infrared/3
etc...

In each sub-directory put you script for running the infrared/vibrations
calculation, what you need to be careful is when defining the
infrared/vibrations class:

ir = InfraRed(atoms, name='../ir')
or
vib = Vibrations(atoms, name='../vibrations')

The name parameter will define the beginning of the file names of the
pickle files written for each displacement. As an empty pickl file is
written in the beginning of each displacement, this way each
sub-directory will work on different displacement.

This is how I do it for VASP where it's necessary to have different
directories for different jobs. Anyone have a better way of doing this?

Cheers,
Jonas


On Fri, 2009-09-11 at 08:32 +0100, Markus Kaukonen wrote:
> Dear Ase,
> 
> Is it somehow possible to get infrared spectrum in a parallel fashion?
> (that is doing the atomic displacements in parallel)
> 
> Terveisin, Markus
>