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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 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 several choices for these settings:
If the 2 libraries are already installed on your system, the settings
in Makefile.lammps.installed should work.
If they are not, you can install them yourself, and speficy the
appropriate settings accordingly.
If you want to use the minimalist version of these libraries provided
with LAMMPS in lib/linalg, then the settings in Makefile.lammps.linalg
should work. Note that in this case you also need to build the
linear-algebra in lib/linalg; see the lib/linalg/README for more
details.
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