ATC (Atom To Continuum methods)

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

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

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This directory has source files to build a library that LAMMPS
links against when using the USER-ATC package.

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

You can type "make lib-atc" from the src directory to see help on how
to build this library via make commands, or you can do the same thing
by typing "python Install.py" from within this directory, or you can
do it manually by following the instructions below.

Build the library using one of the provided Makefile.* files or create
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, i.e. as specified
by settings in the lammps/src/MAKE/Makefile.machine file you are
using.

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

Makefile.lammps is created by the make command, by copying one of the
Makefile.lammps.* files.  See the EXTRAMAKE setting at the top of the
Makefile.* files.

IMPORTANT: You must examine the final Makefile.lammps to insure it is
correct for your system, else the LAMMPS build will likely fail.

Makefile.lammps has settings for 3 variables:

user-atc_SYSINC = leave blank for this package
user-atc_SYSLIB = BLAS and LAPACK libraries needed by this package
user-atc_SYSPATH = path(s) to where those libraries are

You have 3 choices for these settings:

a) If the 2 libraries are already installed on your system, the
settings in Makefile.lammps.installed should work.

b) If they are not, you can install them yourself, and specify the
appropriate settings accordingly in a Makefile.lammps.* file
and set the EXTRAMAKE setting in Makefile.* to that file.

c) Use the minimalist version of these libraries provided with LAMMPS
in lib/linalg, by using Makefile.lammps.linalg.  In this case you also
need to build the library in lib/linalg; see the lib/linalg/README
file for more details.