[CP2K:3725] Re: running on cores more than number of atoms

Chetan Mahajan cheta... at gmail.com
Fri Jan 27 04:31:53 CET 2012


Thanks, Matt and Axel.

On Thu, Jan 26, 2012 at 1:12 PM, Axel <akoh... at gmail.com> wrote:

>
>
> On Thursday, January 26, 2012 2:16:21 AM UTC-5, Chetan Mahajan wrote:
>>
>> Hi
>>
>> Is it scientifically ok to run cp2k on number of cores more than total
>> number of atoms in the system? If ofcourse problem scales well with that
>> many cores, which is perhaps happening in my system
>>
>
> please keep in mind that for quantum chemistry
> calculations, in the crudest approximation, the
> basic unit of work is an electron, not an atom.
> atoms are for the most part just providing an
> "external" field for the electrons to be in.
>
> axel.
>
>
>> Thanks
>> Chetan
>>
>> --
>> Chetan V Mahajan
>> PhD candidate, Ganesan Group
>> Department of Chemical Engineering
>> The University of Texas at Austin
>>
>>   --
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-- 
Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin
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