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.

----------------------------------------------------------------------
USER-PINN NOTES:

THIS IS A FORK OF lammps-29Oct20 WITH THE USER-PINN PACKAGE ADDED

FOR PINN DOCUMENTATION PLEASE SEE: 
LAMMPS-USER-PINN/src/USER-PINN/pairstyle-pinn-documentation.pdf

Summary

The physically Informed Neural Network (PINN) model has been added. An example PINN potential for Al is included (see potentials/Al_2020.pinn), an example LAMMPS script (see examples/USER/pinn/), as well as an .rst file with a full explanation of the model which compiles with the LAMMPS documentation.

The package requires no external libraries and can be built with the current stable version of LAMMPS with no modification to any makefile using the following commands.

make clean-all
make yes-USER-PINN
make mpi

IMPORTANT COMPILATION NOTE:  Depending on the system hardware, LAMMPS may require further modification to the file src/MAKE/Makefile.mpi. If your compilation fails, then please consider the following modifications to that makefile
CCFLAGS =       -g -O3 -std=c++11
LINKFLAGS =     -g -O3 -std=c++11
LIB = -lmpi++ -lmpi  (may or may not require)

GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Not tested for backward compatibility.

Implementation Notes

This implementation does not affect any other features in LAMMPS; The code also requires NO external libraries and can be compiled "out of the box".

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

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
cmake                      CMake build files
doc                        documentation
examples                   simple test problems
fortran                    Fortran wrapper for LAMMPS
lib                        additional provided or external libraries
potentials                 interatomic potential files
python                     Python wrappers for LAMMPS
src                        source files
tools                      pre- and post-processing tools

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

https://lammps.sandia.gov/doc/Manual.html         LAMMPS user manual
https://lammps.sandia.gov/doc/Intro.html          hi-level introduction
https://lammps.sandia.gov/doc/Build.html          how to build LAMMPS
https://lammps.sandia.gov/doc/Run_head.html       how to run LAMMPS
https://lammps.sandia.gov/doc/Commands_all.html   Table of available commands
https://lammps.sandia.gov/doc/pg_library.html     LAMMPS programmer guide
https://lammps.sandia.gov/doc/Modify.html         how to modify and extend LAMMPS
https://lammps.sandia.gov/doc/pg_developer.html   LAMMPS developer guide

You can also create these doc pages locally:

% cd doc
% make html                # creates HTML pages in doc/html
% make pdf                 # creates Manual.pdf