This package implements a "fix atc" command which can be used in a LAMMPS input script. This fix can be employed to either do concurrent coupling of MD with FE-based physics surrogates or on-the-fly post-processing of atomic information to continuum fields.

See the doc page for the fix atc command to get started. At the bottom of the doc page are many links to additional documentation contained in the doc/USER/atc directory.

There are example scripts for using this package in examples/USER/atc.

This package uses an external library in lib/atc which must be compiled before making LAMMPS. See the lib/atc/README file and the LAMMPS manual for information on building LAMMPS with external libraries. The settings in the Makefile.lammps file in that directory must be correct for LAMMPS to build correctly with this package installed.

The primary people who created this package are Reese Jones (rjones at sandia.gov), Jeremy Templeton (jatempl at sandia.gov) and Jon Zimmerman (jzimmer at sandia.gov) at Sandia. Contact them directly if you have questions.