Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
L
lammps
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
multiscale
lammps
Commits
f67b198c
Commit
f67b198c
authored
6 years ago
by
Axel Kohlmeyer
Browse files
Options
Downloads
Patches
Plain Diff
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
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
doc/src/Build_extras.txt
+12
-3
12 additions, 3 deletions
doc/src/Build_extras.txt
doc/src/Packages_details.txt
+14
-9
14 additions, 9 deletions
doc/src/Packages_details.txt
with
26 additions
and
12 deletions
doc/src/Build_extras.txt
+
12
−
3
View file @
f67b198c
...
...
@@ -279,9 +279,13 @@ the compiler you use on your system to build LATTE.
MEAM package :h4,link(meam)
NOTE: You should test building the MEAM library with both the Intel
and GNU compilers to see if a simulation runs faster with one versus
the other on your system.
NOTE: the use of the MEAM package is discouraged, as it has been
superseded by the USER-MEAMC package, which is a direct translation of
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]:
...
...
@@ -423,6 +427,11 @@ process. You should only need to create a new Makefile.lammps.* file
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NOTE: the use of the REAX package is discouraged, as it is no longer
maintained.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]:
-D PKG_REAX=on # enable REAX package :pre
...
...
This diff is collapsed.
Click to expand it.
doc/src/Packages_details.txt
+
14
−
9
View file @
f67b198c
...
...
@@ -530,11 +530,12 @@ MEAM package :link(PKG-MEAM),h4
A pair style for the modified embedded atom (MEAM) potential.
Please note that the MEAM package has been superseded by the
"USER-MEAMC"_#PKG-USER-MEAMC package, which is a direct translation
of the MEAM package to C++. USER-MEAMC contains additional
optimizations making it run faster than MEAM on most machines,
while providing the identical features and USER interface.
Please note that the use of the MEAM package is discouraged as
it has been superseded by the "USER-MEAMC"_#PKG-USER-MEAMC package,
which is a direct translation of the MEAM package to C++.
USER-MEAMC contains additional optimizations making it run faster
than MEAM on most machines, while providing the identical features
and user interface.
[Author:] Greg Wagner (Northwestern U) while at Sandia.
...
...
@@ -807,11 +808,15 @@ REAX package :link(PKG-REAX),h4
[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
potential, which is a universal reactive force field. See the
"USER-REAXC package"_#PKG-USER-REAXC for an alternate implementation in
C/C++. Also a "fix reax/bonds"_fix_reax_bonds.html command for
monitoring molecules as bonds are created and destroyed.
potential, which is a universal reactive force field. Also included is
a "fix reax/bonds"_fix_reax_bonds.html command for monitoring molecules
as bonds are created and destroyed.
[Author:] Aidan Thompson (Sandia).
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment