Skip to content
Snippets Groups Projects
Commit f67b198c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

discourage the use of MEAM and REAX, which have been supersede by USER-MEAMC and USER-REAXC

parent 13d1f26a
No related branches found
No related tags found
No related merge requests found
...@@ -279,9 +279,13 @@ the compiler you use on your system to build LATTE. ...@@ -279,9 +279,13 @@ the compiler you use on your system to build LATTE.
MEAM package :h4,link(meam) MEAM package :h4,link(meam)
NOTE: You should test building the MEAM library with both the Intel NOTE: the use of the MEAM package is discouraged, as it has been
and GNU compilers to see if a simulation runs faster with one versus superseded by the USER-MEAMC package, which is a direct translation of
the other on your system. the Fortran code in the MEAM library to C++. The code in USER-MEAMC is
functionally completely equivalent, fully supports use in "pair_style
hybrid"_pair_hybrid.html, and has optimizations (e.g. no translations of
data structures or neighbor lists are required) that make it
significantly faster than the MEAM package.
[CMake build]: [CMake build]:
...@@ -423,6 +427,11 @@ process. You should only need to create a new Makefile.lammps.* file ...@@ -423,6 +427,11 @@ process. You should only need to create a new Makefile.lammps.* file
REAX package :h4,link(reax) REAX package :h4,link(reax)
NOTE: the use of the REAX package is discouraged, as it is no longer
maintained. Please use the USER-REAX package instead, and possibly the
KOKKOS enabled variant of that, which has a more robust memory
management.
[CMake build]: [CMake build]:
-D PKG_REAX=on # enable REAX package :pre -D PKG_REAX=on # enable REAX package :pre
......
...@@ -530,11 +530,12 @@ MEAM package :link(PKG-MEAM),h4 ...@@ -530,11 +530,12 @@ MEAM package :link(PKG-MEAM),h4
A pair style for the modified embedded atom (MEAM) potential. A pair style for the modified embedded atom (MEAM) potential.
Please note that the MEAM package has been superseded by the Please note that the use of the MEAM package is discouraged as
"USER-MEAMC"_#PKG-USER-MEAMC package, which is a direct translation it has been superseded by the "USER-MEAMC"_#PKG-USER-MEAMC package,
of the MEAM package to C++. USER-MEAMC contains additional which is a direct translation of the MEAM package to C++.
optimizations making it run faster than MEAM on most machines, USER-MEAMC contains additional optimizations making it run faster
while providing the identical features and USER interface. than MEAM on most machines, while providing the identical features
and user interface.
[Author:] Greg Wagner (Northwestern U) while at Sandia. [Author:] Greg Wagner (Northwestern U) while at Sandia.
...@@ -807,11 +808,15 @@ REAX package :link(PKG-REAX),h4 ...@@ -807,11 +808,15 @@ REAX package :link(PKG-REAX),h4
[Contents:] [Contents:]
NOTE: the use of the REAX package is discouraged, as it is no longer
maintained. Please use the "USER-REAXC"_#PKG-USER-REAXC package instead,
and possibly the KOKKOS enabled variant of that, which has a more robust
memory management.
A pair style which wraps a Fortran library which implements the ReaxFF A pair style which wraps a Fortran library which implements the ReaxFF
potential, which is a universal reactive force field. See the potential, which is a universal reactive force field. Also included is
"USER-REAXC package"_#PKG-USER-REAXC for an alternate implementation in a "fix reax/bonds"_fix_reax_bonds.html command for monitoring molecules
C/C++. Also a "fix reax/bonds"_fix_reax_bonds.html command for as bonds are created and destroyed.
monitoring molecules as bonds are created and destroyed.
[Author:] Aidan Thompson (Sandia). [Author:] Aidan Thompson (Sandia).
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment