/* R.K. Lindsey (2020) */

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LAMMPS + ChIMES Library Quick Start Guide
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# You'll need the following files, and the stable version (7 Aug 2019) version of LAMMPS (stable version as of 11/1/19):

1. chimesFF.{h,cpp}     # ChIMES library files
2. pair_chimes.{h,cpp}  # ChIMES pair_style definition files
3. pair.{h,cpp}         # Updated LAMMPS pair files (new ev_tally definition added)
4. Makefile.mpi_chimes  # Makefile for compiling with ChIMES support

link to download LAMMPS: https://lammps.sandia.gov/download.html

# Each set of file(s) should be placed in the following location (assuming "." is a LAMMPS src folder):

1. ./MANYBODY
2. ./MANYBODY
3. ./
4. ./MAKE


# Compile LAMMPS from '.' with the following commands, to produce the executable "lmp_mpi_chimes":
# NOTE: If you are using an intel compiler, either delete the "pair_list.*" files that appear in
#       the src folder following the "make yes-manybody" command, or add "-restrict" to CCFLAGS in
#       MAKE/Makefile.mpi_chimes 

make yes-manybody
make mpi_chimes


# To run a simulation using ChIMES parameters, a block like the following is needed in the main LAMMPS input file (i.e. "in.lammps):

pair_style	chimesFF
pair_coeff	* *   some_standard_chimes_parameter_file.txt 

# Note that the following must also be set in the main LAMMPS input file, to use ChIMES:

units           real		
newton 		on 		

atom_style	atomic		
atom_modify	sort 0 0.0	
atom_modify	map array

# Warnings:

1. Implementation assumes the max 2-body cutoff is always larger than the max (n>2)-body cutoffs; this is required for compatibility with LAMMPS
2. Dynamics are largely untested... Please let me know if you notice anything strange!
3. Assumes user wants single-atom energies to be added to the system energy. If you don't want to, zero the energy offsets in the parameter file
4. Read comments at the top of chimesFF.{h.cpp} and pair_chimes.{h,cpp} for additional warnings
