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.

Note that there is a lib/linalg directory which has the BLAS and LAPACK files needed by the USER-ATC package. If you don't have BLAS and LAPACK on your system, you can build the pseudo-library in the linalg directory, and point to that with the SYSLIB and SYSPATH variables discussed above.

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ATC (Atom To Continuum methods)

Reese Jones, Jeremy Templeton, Jonathan Zimmerman (Sandia National Labs) rjones, jatempl, jzimmer at sandia.gov September 2009

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This is version 1.0 of the ATC library, which provides continuum field estimation and molecular dynamics-finite element coupling methods.

This library must be built with a C++ compiler, before LAMMPS is built, so LAMMPS can link against it.

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

make -f Makefile.g++

Note that the ATC library makes MPI calls, so you must build it with the same MPI library that is used to build LAMMPS, e.g. as specified by settings in the lammps/src/MAKE/Makefile.foo file.

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

When you build LAMMPS with this library, you must insure that the settings in the lo-level Makefile (in lammps/src/MAKE) are correct for user-atc-SYSLIB and user-atc_SYSLIBPATH, so the the appropriate BLAS and LAPACK libraries on your system can be linked against.