diff --git a/lib/README b/lib/README index ffb3e3f446..80b9fab5e5 100644 --- a/lib/README +++ b/lib/README @@ -1,23 +1,25 @@ This directory contains libraries that can be linked with when -building LAMMPS. The library itself must be built first, so that a -lib*.a file exists for LAMMPS to link against. +building LAMMPS, if particular packages are included in a LAMMPS +build. The library itself must be built first, so that a lib*.a file +exists for LAMMPS to link against. -Each library directory contains a README with additional info. You -will need to copy one of the Makefile.* files to Makefile before -building a library. If a Makefile.* suitable for your machine does -not exist, you will need to edit one of the existing Makefiles. +Each library directory contains a README with additional info about +how to build the library. This may require you to edit one of the +provided Makefiles to make it suitable for your machine. The libraries included in the LAMMPS distribution are the following: -atc atomistic-to-continuum methods +atc atomistic-to-continuum methods, USER-ATC package from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia) -awpmd antisymmetrized wave packet molecular dynamics +awpmd antisymmetrized wave packet molecular dynamics, AWPMD package from Ilya Valuev (JIHT RAS) -gpu graphical processor (GPU) routines, currently NVIDIA specific - from Mike Brown (Sandia) -poems POEMS rigid-body integration package - from RPI -meam modified embedded atom method (MEAM) potential +cuda NVIDIA GPU routines, USER_CUDA package + from Christian Trott (U Tech Ilmenau) +gpu graphical processor (GPU) routines, GPU package + from Mike Brown (ORNL) +poems POEMS rigid-body integration package, POEMS package + from Rudranarayan Mukherjee (RPI) +meam modified embedded atom method (MEAM) potential, MEAM package from Greg Wagner (Sandia) -reax ReaxFF potential +reax ReaxFF potential, REAX package from Adri van Duin (Penn State) and Aidan Thompson (Sandia) diff --git a/lib/atc/README b/lib/atc/README index 8784e6a90a..5a41a027ed 100644 --- a/lib/atc/README +++ b/lib/atc/README @@ -1,3 +1,27 @@ +This directory has source files to build a library that LAMMPS +links against when using the USER-ATC package. + +When you are done building this library, two files should +exist in this directory: + +libatc.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import + +The latter file will have settings like this (can be omitted if blank): + +user-atc_SYSINC = +user-atc_SYSLIB = -lblas -llapack +user-atc_SYSPATH = + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +------------------------------------------------------------------------- + ATC (Atom To Continuum methods) Reese Jones, Jeremy Templeton, Jonathan Zimmerman (Sandia National Labs) diff --git a/lib/awpmd/README b/lib/awpmd/README index 0806a31b39..548f86536d 100644 --- a/lib/awpmd/README +++ b/lib/awpmd/README @@ -1,3 +1,27 @@ +This directory has source files to build a library that LAMMPS +links against when using the AWPMD package. + +When you are done building this library, two files should +exist in this directory: + +libawpmd.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import + +The latter file will have settings like this (can be omitted if blank): + +user-awpmd_SYSINC = +user-awpmd_SYSLIB = -lblas -llapack +user-awpmd_SYSPATH = + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +------------------------------------------------------------------------- + AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library Ilya Valuev, Igor Morozov, JIHT RAS diff --git a/lib/gpu/README b/lib/gpu/README index b6358170f8..5f6637a9c4 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -1,22 +1,33 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov +This directory has source files to build a library that LAMMPS +links against when using the GPU package. - 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. +When you are done building this library, two files should +exist in this directory: - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ +libgpu.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import -/* ---------------------------------------------------------------------- - Contributing authors: Mike Brown (ORNL), brownw@ornl.gov - Peng Wang (Nvidia), penwang@nvidia.com - Inderaj Bains (NVIDIA), ibains@nvidia.com - Paul Crozier (SNL), pscrozi@sandia.gov -------------------------------------------------------------------------- */ +The latter file will have settings like this (can be omitted if blank): + +gpu_SYSINC = +gpu_SYSLIB = -lcudart -lcuda +gpu_SYSPATH = -L/usr/local/cuda/lib64 + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +------------------------------------------------------------------------- + +Contributing authors: Mike Brown (ORNL), brownw@ornl.gov + Peng Wang (Nvidia), penwang@nvidia.com + Inderaj Bains (NVIDIA), ibains@nvidia.com + Paul Crozier (SNL), pscrozi@sandia.gov + +------------------------------------------------------------------------- GENERAL NOTES diff --git a/lib/meam/README b/lib/meam/README index f6d051419c..09f3cc3bdb 100644 --- a/lib/meam/README +++ b/lib/meam/README @@ -1,10 +1,38 @@ +This directory has source files to build a library that LAMMPS +links against when using the MEAM package. + +When you are done building this library, two files should +exist in this directory: + +libmeam.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import + +The latter file will have settings like this (can be omitted if blank): + +meam_SYSINC = +meam_SYSLIB = -lgfortran +meam_SYSPATH = + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +Note that the source files for this library are Fortran. LAMMPS is +built with a C++ compiler/linker. Thus you need to insure the +settings above enable usage of a Fortran library by a C++ program. + +------------------------------------------------------------------------- + MEAM (modified embedded atom method) library Greg Wagner, Sandia National Labs gjwagne at sandia.gov Jan 2007 --------------- +------------------------------------------------------------------------- This library is in implementation of the MEAM potential, specifically designed to work with LAMMPS. diff --git a/lib/poems/README b/lib/poems/README index f1e6c47b4f..c51e847e90 100644 --- a/lib/poems/README +++ b/lib/poems/README @@ -1,3 +1,27 @@ +This directory has source files to build a library that LAMMPS +links against when using the POEMS package. + +When you are done building this library, two files should +exist in this directory: + +libpoems.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import + +The latter file will have settings like this (can be omitted if blank): + +poems_SYSINC = +poems_SYSLIB = +poems_SYSPATH = + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +------------------------------------------------------------------------- + POEMS (Parallelizable Open source Efficient Multibody Software) library Rudranarayan Mukherjee, RPI diff --git a/lib/reax/README b/lib/reax/README index cb9ca09a03..75c3930638 100644 --- a/lib/reax/README +++ b/lib/reax/README @@ -1,3 +1,31 @@ +This directory has source files to build a library that LAMMPS +links against when using the REAX package. + +When you are done building this library, two files should +exist in this directory: + +libreax.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import + +The latter file will have settings like this (can be omitted if blank): + +reax_SYSINC = +reax_SYSLIB = -lgfortran +reax_SYSPATH = + +SYSINC is for settings needed to compile LAMMPS source files +SYSLIB is for additional system libraries needed by this package +SYSPATH is the path(s) to where those libraries are + +You must insure these settings are correct for your system, else +the LAMMPS build will likely fail. + +Note that the source files for this library are Fortran. LAMMPS is +built with a C++ compiler/linker. Thus you need to insure the +settings above enable usage of a Fortran library by a C++ program. + +------------------------------------------------------------------------- + ReaxFF library Aidan Thompson, Sandia National Labs