running on cores more than number of atoms

[Chetan Mahajan]

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 

Thanks

Chetan

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Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin

[Matt W]

Should be fine.

Of course there is an easy way to test if it works ...

Matt

[Axel]

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.

[Chetan Mahajan]

Thanks, Matt and Axel. 

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