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[lammps-users] Extracting per-atom potential energy with LAMMPS-Python interface
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[lammps-users] Extracting per-atom potential energy with LAMMPS-Python interface

From: "Wise, Ethan Allen" <eawise@...2437...>
Date: Mon, 23 Oct 2017 14:52:08 +0000

Hi LAMMPS users,


In my current project, I am using the python-LAMMPS interface from a python function embedded within my LAMMPS input script.  This python function is called during each timestep and accesses/changes per-atom properties using the “lmp.gather_atoms()” and “lmp.scatter_atoms()” methods.  I now want to access a per-atom potential energy variable (and corresponding per-atom id) in a similar fashion.  I am accessing this atom style variable from within python via the “lmp.extract_variable()” method.  However, I noticed that each processor seems to return a separate python list.  Is there a way to retrieve the per-atom potential energy as a single list in python?  If not, is there a way for me to combine these variables into a single variable?  The python code is mpi4py enabled and I am running on LAMMPS version 20161117.  Thanks for your help.