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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
This is version 1.0 of the ATC library, which provides continuum field
estimation and molecular dynamics-finite element coupling methods.
-------------------------------------------------
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.
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 this 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 = auxiliary F90 libs needed to link a F90 lib with
a C++ program (LAMMPS) via a C++ compiler
user-atc_SYSPATH = path(s) to where those libraries are
Because you have a F90 compiler on your system, you should have these
libraries. But you will have to figure out which ones are needed and
where they are. Examples of common configurations are in the
Makefile.lammps.* files.
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