[gpaw-users] RuntimeError: Atoms objects on different processors are not identical!

[Jussi Enkovaara]

On 2013-01-11 11:55, Jens Jørgen Mortensen wrote:
> Den 10-01-2013 18:55, Nichols A. Romero skrev:
>> That is worth a try.
>>
>> But the atoms not being identical implies that the forces are slightly different.
>
> Not necessarily: The QuasiNewton optimizer uses forces *and* the energy
> to move the atoms.

Yes, and I think that the problem was that energies differed slightly.

>>    I think Jussi approach was to ensure
>> that everyone has the same hartree potential.

I just broadcasted the energies (similar to forces). The problem was
not just in Hartree part, but almost all energy contributions
showed small differences (~1e-12 or smaller) in different cores.

Best regards,
Jussi