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The total size of the input file
Date: 2018/02/26 15:15
Name: xuanlv   <201575139@qq.com>


Dear OpenMX developers and users,

I was wondering if is there a limit to the number of atoms and memory in OpenMX?

Thank you in advance for your help,
Best regards,
xuanlv
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Re: The total size of the input file ( No.1 )
Date: 2018/03/02 14:53
Name: T. Ozaki
References: t-ozaki@issp.u-tokyo.ac.jp

Hi,

It depends on what kinds of elements are included, what basis functions are used,
how large computer is used.

Typically,
using 10 cores may allow us to treat 60 atoms, using 128 cores 200 atoms,
using 512 cores 700 atoms.
Benchmark calculations may give you information:
http://www.openmx-square.org/openmx_man3.8/node20.html
http://www.openmx-square.org/openmx_man3.8/node21.html
http://www.openmx-square.org/openmx_man3.8/node87.html

Regards,

TO
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