[gpaw-users] Error when relaxing atoms

[Torsten Hahn]

Dear Jingzhe,

we often recognized this error if we use GPAW together with Intel MKL <= 11.x on Intel CPU’s. I never tracked down the error because it was gone after compiler/library upgrade.

Best,
Torsten.


--
Dr. Torsten Hahn
torstenhahn at fastmail.fm

> Am 04.02.2015 um 07:27 schrieb jingzhe Chen <jingzhe.chen at gmail.com>:
> 
> Dear GPAW guys,
> 
>         I used the latest gpaw to run a relaxation job, and find the below
> error message.
> 
>      RuntimeError: Atoms objects on different processors are not identical!
> 
>         I find a line in the force calculator  'wfs.world.broadcast(self.F_av, 0)'
> so that all the forces on different ranks should be the same, which makes
> me confused, I can not think out any other reason can lead to this error.
> 
>        Could anyone take a look at it?
> 
>        I attached the structure file and running script here, I used 24 cores.
> 
>        Thanks in advance.
> 
>          Jingzhe
> 
> <main.py><model.traj>_______________________________________________
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