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julient31 3168704858 For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin).
example: atom_modify sort 1000 4.0 (Freq. of sorting, Cutoff distance)

In order to print the actual time with the total mag., the vector associated to the mag. compute was modified. It is now: [time, Mx, My, Mz, |M|, En_mag]

Optimization of the spin_compute routine: energy and mag. have been gathered in a same loop.
2018-04-26 13:08:54 -06:00
.github add automatic triggering of review requests with a code owners file 2017-08-10 15:58:51 -04:00
bench update logs for eff and reax 2018-03-21 21:26:46 -04:00
cmake Merge pull request #868 from junghans/latte 2018-04-13 08:44:59 -06:00
doc patch 20Apr18 2018-04-20 17:22:38 -06:00
examples update logfiles for gcmc example inputs 2018-04-04 12:33:48 -04:00
lib Merge pull request #868 from junghans/latte 2018-04-13 08:44:59 -06:00
potentials refine the code and documentation 2018-03-23 13:26:40 +03:00
python a few new lib interface methods 2018-03-23 13:34:22 -06:00
src For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin). 2018-04-26 13:08:54 -06:00
tools Tools/Matlab: Allow to read LAMPPS output field 2018-03-12 13:45:13 -05:00
.gitignore cmake: initial commit 2017-07-12 16:23:38 -06:00
LICENSE LICENSE: update address of Free Software Foundation 2017-07-21 17:13:28 -06:00
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7011 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-09-23 23:48:54 +00:00
in.cobalt For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin). 2018-04-26 13:08:54 -06:00
vmd_nano.vmd For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin). 2018-04-26 13:08:54 -06:00

README

This is the LAMMPS software package.

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
Simulator.

Copyright (2003) Sandia Corporation.  Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software.  This software is distributed under
the GNU General Public License.

----------------------------------------------------------------------

LAMMPS is a classical molecular dynamics simulation code designed to
run efficiently on parallel computers.  It was developed at Sandia
National Laboratories, a US Department of Energy facility, with
funding from the DOE.  It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL).

The primary author of the code is Steve Plimpton, who can be emailed
at sjplimp@sandia.gov.  The LAMMPS WWW Site at lammps.sandia.gov has
more information about the code and its uses.

The LAMMPS distribution includes the following files and directories:

README			   this file
LICENSE			   the GNU General Public License (GPL)
bench			   benchmark problems
couple			   code coupling examples using LAMMPS as a library
doc			   documentation
examples		   simple test problems
lib			   libraries LAMMPS can be linked with
potentials		   interatomic potential files
python			   Python wrapper on LAMMPS as a library
src			   source files
tools			   pre- and post-processing tools

Point your browser at any of these files to get started:

doc/Manual.html	           the LAMMPS manual
doc/Section_intro.html	   hi-level introduction to LAMMPS
doc/Section_start.html	   how to build and use LAMMPS
doc/Developer.pdf          LAMMPS developer guide