lammps

History

Axel Kohlmeyer 09a005414b recover compilation of the KIM package		2020-06-06 17:27:10 -04:00
..
Install.sh	update dependencies for USER-CGSDK package. make script permissions consistent	2018-05-09 16:13:54 -04:00
README	Fix typo	2020-03-14 13:57:48 +09:00
fix_store_kim.cpp	make include files independent of previously included headers. include them first in implementation files.	2019-07-26 06:03:21 -04:00
fix_store_kim.h	make include files independent of previously included headers. include them first in implementation files.	2019-07-26 06:03:21 -04:00
kim_init.cpp	recover compilation of the KIM package	2020-06-06 17:27:10 -04:00
kim_init.h	make forward declaration consistent with KIM-API code	2020-03-11 19:05:04 -04:00
kim_interactions.cpp	remove .c_str() and simplify output in several places	2020-06-03 16:37:30 -04:00
kim_interactions.h	Added changes to support SMs setting charges in kim_interactions	2020-04-20 13:15:25 -05:00
kim_param.cpp	remove .c_str() and simplify output in several places	2020-06-03 16:37:30 -04:00
kim_param.h	New capabilities for accessing KIM portable models parameters	2019-10-29 11:51:05 -05:00
kim_property.cpp	remove .c_str() and simplify output in several places	2020-06-03 16:37:30 -04:00
kim_property.h	kim_property command	2020-03-16 08:11:58 -05:00
kim_query.cpp	Certificate Verification	2019-12-12 12:57:34 -06:00
kim_query.h	Adjust write_echo() within kim_query	2019-07-29 16:11:29 -05:00
kim_units.cpp	Fix typo	2020-03-14 13:57:48 +09:00
kim_units.h	Added code to define unit conversion factors	2019-06-21 18:39:18 -05:00
pair_kim.cpp	remove .c_str() and simplify output in several places	2020-06-03 16:37:30 -04:00
pair_kim.h	New capabilities for updating KIM portable models parameters	2019-10-29 11:50:28 -05:00

README

This package provides the kim_init, kim_query, kim_interactions, and
the pair_style kim command which are wrappers on the Knowledgebase of
Interatomic Models (KIM) repository of interatomic potentials, so that
they can be used by LAMMPS scripts.

Information about the KIM project can be found at https://openkim.org.
The KIM project is lead by Ellad B. Tadmor and Ryan S. Elliott (UMN).
Ryan Elliott is the main developer for the KIM API and he also
maintains the code that implements these commands.

Using this package requires the KIM-API library and its models
(interatomic potentials) to be downloaded and installed on your
system.  The library can be downloaded and built in lib/kim or
elsewhere on your system, which must be done before building LAMMPS
with this package.  Details of the download, build, and install
process for the KIM-API are given in the lib/kim/README file, and
scripts are provided to help automate the process.  Also see the
LAMMPS manual for general information on building LAMMPS with external
libraries.  The settings in the Makefile.lammps file in lib/kim must
be correct for LAMMPS to build correctly with this package installed.
However, the default settings should be correct in most cases and the
Makefile.lammps file usually will not need to be changed.

Once you have successfully built LAMMPS with this package and the KIM
library you can test it using an input files in the examples dir:

./lmp_serial -in lammps/examples/kim/in.kim.lj

These commands were written by Ryan S. Elliott (UMN), Ellad B. Tadmor
(UMN) and Axel Kohlmeyer (Temple U).