[gpaw-users] Error when relaxing atoms

[jingzhe]

Hi Torsten,

               Thanks for quick reply, but I use gcc and lapack/blas, I 
mean if the positions
of the atoms are slightly different for different ranks because of 
compiler/lib stuff,
can we just set a tolerance in the check_atoms and jump off the error?

               Best.

               Jingzhe





于 2015年02月04日 14:32, Torsten Hahn 写道:
> 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
>>
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