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Re: [lammps-users] dump changes in potential energy
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Re: [lammps-users] dump changes in potential energy


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 30 Nov 2017 13:31:19 -0500



On Thu, Nov 30, 2017 at 11:52 AM, Nasiri, Samaneh <samaneh.nasiri@...4839...> wrote:
Dear all,

I was wondering if there is a way to dump changes in potential energy via dump command. For example I need to dump the change of potential energy during the tensile test on each atom(pe/atom for 18000 atoms) not the absolute potential energy.

​dump styles only output per-atom data (with the exception of the netcdf style). global data can be output through the thermodynamic output or with fix print.

axel.

 

Thanks in advance,
   Samaneh

--
Samaneh Nasiri, M.Sc.
Doctorate Candidate at Institute for Materials Simulation (WW8)

Department of Materials Science
Friedrich-Alexander-University Erlangen-Nürnberg

Dr.-Mack-Str. 77, 90762 Fürth, Germany
Room: 2.024

phone: +49 911 65078-65065
fax:   +49 911 65078-65066

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.