[ase-users] NEB parallel with Abinit parallel

[Offermans Willem]

Dear ASE friends,

I like to do a NEB calculation with 3 images in parallel.

The calculator is abinit, which can run in parallel as well.

How do I specify this in the python script.

I have used the following example as basis:

https://wiki.fysik.dtu.dk/gpaw/tutorials/neb/neb.html#neb-calculations-parallelized-over-images

I like to replace the calc definition from the python script:

<snip>
…

        calc = GPAW(h=0.3,
                    kpts=(2, 2, 1),
                    txt='neb%d.txt' % j,
                    communicator=ranks)

…
</snip>

with corresponding settings for abinit.

Is this possible?

Can you provide an example for abinit?


I expect something like:

<snip>
….

execAbinit = 'mpirun -np ' + torqueTasks + ' -machinefile machinefile.' + pbsJobID + ' ~/bin/abinit < PREFIX.files > pd.log’
...
 calc = Abinit(command=execAbinit,
                autoparal=1,
                communicator=ranks,
                ecut=intEcut * Ha,
                ixc=11,
                kpts=[intKpoints, intKpoints, 1],
                label='pd',
                nstep=400,
                occopt=7,
                pawecutdg=intPawEcut * Ha,
                pawovlp=6,
                pps='pawxml',
                toldfe=1.0e-6,
                tsmear=0.02*eV,
                txt='neb%d.txt' % j,
                xc='PBE')


Can you comment on the Abinit specification?



Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

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