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lib/README
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lib/README
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This directory contains libraries that can be linked with when
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building LAMMPS. The library itself must be built first, so that a
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lib*.a file exists for LAMMPS to link against.
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building LAMMPS, if particular packages are included in a LAMMPS
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build. The library itself must be built first, so that a lib*.a file
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exists for LAMMPS to link against.
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Each library directory contains a README with additional info. You
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will need to copy one of the Makefile.* files to Makefile before
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building a library. If a Makefile.* suitable for your machine does
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not exist, you will need to edit one of the existing Makefiles.
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Each library directory contains a README with additional info about
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how to build the library. This may require you to edit one of the
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provided Makefiles to make it suitable for your machine.
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The libraries included in the LAMMPS distribution are the following:
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atc atomistic-to-continuum methods
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atc atomistic-to-continuum methods, USER-ATC package
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from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
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awpmd antisymmetrized wave packet molecular dynamics
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awpmd antisymmetrized wave packet molecular dynamics, AWPMD package
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from Ilya Valuev (JIHT RAS)
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gpu graphical processor (GPU) routines, currently NVIDIA specific
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from Mike Brown (Sandia)
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poems POEMS rigid-body integration package
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from RPI
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meam modified embedded atom method (MEAM) potential
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cuda NVIDIA GPU routines, USER_CUDA package
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from Christian Trott (U Tech Ilmenau)
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gpu graphical processor (GPU) routines, GPU package
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from Mike Brown (ORNL)
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poems POEMS rigid-body integration package, POEMS package
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from Rudranarayan Mukherjee (RPI)
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meam modified embedded atom method (MEAM) potential, MEAM package
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from Greg Wagner (Sandia)
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reax ReaxFF potential
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reax ReaxFF potential, REAX package
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from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
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This directory has source files to build a library that LAMMPS
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links against when using the USER-ATC package.
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When you are done building this library, two files should
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exist in this directory:
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libatc.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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user-atc_SYSINC =
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user-atc_SYSLIB = -lblas -llapack
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user-atc_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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-------------------------------------------------------------------------
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ATC (Atom To Continuum methods)
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Reese Jones, Jeremy Templeton, Jonathan Zimmerman (Sandia National Labs)
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This directory has source files to build a library that LAMMPS
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links against when using the AWPMD package.
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When you are done building this library, two files should
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exist in this directory:
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libawpmd.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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user-awpmd_SYSINC =
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user-awpmd_SYSLIB = -lblas -llapack
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user-awpmd_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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-------------------------------------------------------------------------
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AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
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Ilya Valuev, Igor Morozov, JIHT RAS
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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This directory has source files to build a library that LAMMPS
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links against when using the GPU package.
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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When you are done building this library, two files should
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exist in this directory:
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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libgpu.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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/* ----------------------------------------------------------------------
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Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
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Peng Wang (Nvidia), penwang@nvidia.com
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Inderaj Bains (NVIDIA), ibains@nvidia.com
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Paul Crozier (SNL), pscrozi@sandia.gov
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------------------------------------------------------------------------- */
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The latter file will have settings like this (can be omitted if blank):
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gpu_SYSINC =
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gpu_SYSLIB = -lcudart -lcuda
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gpu_SYSPATH = -L/usr/local/cuda/lib64
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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-------------------------------------------------------------------------
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Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
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Peng Wang (Nvidia), penwang@nvidia.com
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Inderaj Bains (NVIDIA), ibains@nvidia.com
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Paul Crozier (SNL), pscrozi@sandia.gov
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-------------------------------------------------------------------------
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GENERAL NOTES
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This directory has source files to build a library that LAMMPS
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links against when using the MEAM package.
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When you are done building this library, two files should
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exist in this directory:
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libmeam.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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meam_SYSINC =
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meam_SYSLIB = -lgfortran
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meam_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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Note that the source files for this library are Fortran. LAMMPS is
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built with a C++ compiler/linker. Thus you need to insure the
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settings above enable usage of a Fortran library by a C++ program.
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-------------------------------------------------------------------------
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MEAM (modified embedded atom method) library
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Greg Wagner, Sandia National Labs
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gjwagne at sandia.gov
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Jan 2007
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--------------
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-------------------------------------------------------------------------
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This library is in implementation of the MEAM potential, specifically
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designed to work with LAMMPS.
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This directory has source files to build a library that LAMMPS
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links against when using the POEMS package.
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When you are done building this library, two files should
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exist in this directory:
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libpoems.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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poems_SYSINC =
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poems_SYSLIB =
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poems_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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-------------------------------------------------------------------------
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POEMS (Parallelizable Open source Efficient Multibody Software) library
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Rudranarayan Mukherjee, RPI
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@ -1,3 +1,31 @@
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This directory has source files to build a library that LAMMPS
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links against when using the REAX package.
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When you are done building this library, two files should
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exist in this directory:
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libreax.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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reax_SYSINC =
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reax_SYSLIB = -lgfortran
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reax_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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Note that the source files for this library are Fortran. LAMMPS is
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built with a C++ compiler/linker. Thus you need to insure the
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settings above enable usage of a Fortran library by a C++ program.
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-------------------------------------------------------------------------
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ReaxFF library
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Aidan Thompson, Sandia National Labs
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