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Re: [lammps-users] Running LAMMPS from PYTHON via python interface to Lammps
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Re: [lammps-users] Running LAMMPS from PYTHON via python interface to Lammps


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 18 Oct 2017 14:44:40 -0400

On Wed, Oct 18, 2017 at 2:17 PM, Dundar Yilmaz <duy42@...122...> wrote:
> Sorry I forgot to clear previous message.
> Thanks a lot Dr. Axel. I tried and it reduced the overhead a lot.
> Two more question:
> Is there any way to decrease or turn off standart output (i. e. the terminal
> screen) during these runs?

check out the "echo" and "log" commands and the -screen / -log / -echo
command line flags.

> I expect this could add little bit overhead as
> well.

if you are doing a reaxff calculation, it will not matter.

> Lammps manual says no global or per atom quantities stored with fix
> reax/c/bonds . I would assume extract_fix function of the pylammps will not
> work this case . Is that right?

correct. you can only extract what is made extractable.

axel.
>
> Dundar Yilmaz, Ph. D.
> Post Doctoral Researcher
> Department of Mechanical and Nuclear Engineering
> 138 Research East Building
> Penn State University
> University Park, PA 16802
> duy42@...122...
>
>
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.