[ase-users] A possible bug in dftd3.py

[Jens Jørgen Mortensen]

On 08/24/2018 06:31 AM, MURAOKA Koki via ase-users wrote:
> Dear ASE developers,
>
> Hi,
> Thank you for developing such an amazing software.
>
> I’m currently trying to perform a DFT-D3 calculation using ASE and 
> GPAW on a cluster.
> I found that my parallel job occasionally fails with an error message 
> that claims the input file for dftd3 is empty.
> The cause seems to be line 262 (write_vasp(fname, atoms)) and line 265 
> (write_xyz(fname, atoms, plain=True)) in ase/calculators/dftd3.py 
> where all processes try to write input files for dftd3 at the same time.
> As a result, when the root process tries to execute dftd3, sometimes 
> the input file of dftd3 is being empty or broken because another 
> process is in the middle of processing the input file.
>
> Simply ensuring only the root process writes the input file for dftd3 
> by inserting `if world.rank == 0:` can resolve the issue.
> I guess the root of the problem discussed in a previous thread 
> (https://listserv.fysik.dtu.dk/pipermail/ase-users/2017-October/004006.html) 
> is similar.
>
> If my guess is correct, I’m ready to send a pull request to resolve 
> this issue.

Thanks! Sounds like the correct solution. Merge request very welcome.

Jens Jørgen

> Thanks!
>
> --
> Koki Muraoka
> UTokyo
> -- 
> ## --
> # 村岡 恒輝 / Koki MURAOKA
> ## --
>
>
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> ase-users at listserv.fysik.dtu.dk
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