USER-REAXC in LAMMPS 28Jul21

LAMMPS LAMMPS Installation
1

Hello! I want to use the last version of LAMMPS. I’m installing the packages in this way:

cmake \
-D BUILD_MPI=yes \
 -D PKG_OPENMP=yes \
-D PKG_KSPACE=yes \
-D PKG_MANYBODY=yes \
-D PKG_MOLECULE=yes \
-D PKG_RIGID=yes \
-D PKG_USER-REAXC=yes \
-D PKG_GPU=yes \
-D PKG_MANYBODY=yes ../cmake

But I got this message:

CMake Warning:
  Manually-specified variables were not used by the project:

    PKG_USER-REAXC

And Reax is not installed. What does it means?
Thanks a lot!

2

Please read the release notes for recent releases. Releases · lammps/lammps · GitHub

3

You also should be using the 30 July 2021 version for the significant bugfix (and some minor ones). We put notes for that on the mailing list, the website and a “sticky” note in this forum for that.

4

Hello Axel,

Thanks for your answer.
My excuse, I realized that I’m using the 30Jul21 version, but the date should be updated here to avoid confusion.

I read the notes that you recommended and I found the next line that you wrote related to reaxc

Also I have tested it with a selection of old and updated input scripts and all checks and keywords have been adapted so that they now support using “reaxff” instead of “reax/c” while remaining backward compatible. The documentation has been updated to (only) feature the new syntax.

So, it means I can use the reaxff package and pair style instead of user-reaxc? I ask it just to be sure.

Thanks a lot one more time!

5

The REAXFF package is a refactored, corrected, and improved version of USER-REAXC.
Its user interface is identical, just parts of the underlying code were changed to remove unused functionality and replace outdated methods for reading and parsing files with improved features available in LAMMPS since last year. As indicated all changes have been implemented to be backward compatible to the old command names and keywords, but people are encouraged to update on new projects since the support for the old syntax will eventually be removed.

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