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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.



Thanks in advance,

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...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.