ReaxFF library

Aidan Thompson, Sandia National Labs athomps at sandia.gov Jan 2008

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This library is an implementation of the ReaxFF potential, specifically designed to work with LAMMPS. It is derived from Adri van Duin's original serial code, with intervening incarnations in CMDF and GRASP.

This library can be built with any decent Fortran compiler, before LAMMPS is built, so LAMMPS can link against it. The compiler must produce object files compatible with the LAMMPS C++ compiler. If not, the LAMMPS build will fail during linking.

Build the library using one of the provided Makefiles or create your own, specific to your compiler and system. For example:

make -f Makefile.g95

If the build is successful, you should end up with a libreax.a file.

Note that the include file reax_defs.h is used by both the ReaxFF library source files and the LAMMPS pair_reax.cpp source file (from module REAX). It contains dimensions of statically-allocated arrays created by the ReaxFF library. The size of these arrays must be set small enough to avoid exceeding the available machine memory, and large enough to fit the actual data generated by ReaxFF. If you change the values in reax_defs.h, you must first rebuild the library and then rebuild LAMMPS.