[CP2K:3725] Re: running on cores more than number of atoms
cheta... at gmail.com
Fri Jan 27 03:31:53 UTC 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:
>> 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.
>> 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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