[ase-users] Problems with dftd3 and multiple nodes.

[Eric Hermes]

On Thu, 2017-10-26 at 11:11 +0200, Sascha Thinius via ase-users wrote:
> Good morning,
> 
> I am happy that dftd3 is available in the ASE from version ase-
> 3.15.0b1.
> Using a single node everything works fine for me.
> Using two or more nodes the code get stuck.
> Attached you find out-File, err-File, structure-File, python-scipt
> and the submission-scipt. Ignore bad settings in the 
> python-scipt.
> The code get stuck in the calculate() fuction line 228 (in the if
> world.rank == 0 statement).
> ase_dftd3.xyz ist written, ase_dftd3.out is written but empty.
> 
> Thanks for any advise.

Hm, it's hard to tell what's going wrong based on the files you shared.
I am the one who wrote this module, but I never tested it with gpaw-
python or mpi4py, so it's not terribly surprising that it's not working
across multiple hosts. It looks like Alexander Tygesen did some work on
the code to make it more compatible with parallel calculations, so he
might have some insight into what's going wrong.

I've committed some additional changes to the code which reorganizes
some of the parallel logic and gets rid of the assumption that the
dftd3 files are readable by all MPI processes (for example, if you are
running the calculation on local storage across multiple hosts...).
There's a chance this will fix it for you, just pull from the git head
and try again. If this doesn't solve your issue, please share any files
created by the DFTD3 calculator (i.e. ase_dftd3.{out,POSCAR,xyz},
dftd3_cellgradient, dftd3_gradient, .dftd3par.local).

Eric

> 
> All the best,
> Sascha.
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