communication-free EAM implementation#12
Open
d-immel wants to merge 1 commit intokermodegroup:developfrom
Open
communication-free EAM implementation#12d-immel wants to merge 1 commit intokermodegroup:developfrom
d-immel wants to merge 1 commit intokermodegroup:developfrom
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This is the communication-free EAM implementation for ML-MIX that was asked for by @Fraser-Birks .
This EAM implementation was developed for the paper 'Conservative adaptive-precision interatomic potentials.
David Immel, Ralf Drautz, Godehard Sutmann. arXiv:2512.07693'.
Validation against the default EAM implementation:
units metalread_data lammps/examples/PACKAGES/apip/data.validatethermo_style custom step pe fnorm fmaxpair_style eam/fspair_coeff * * lammps/examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs Curun 0 post nopair_style eam/fs/mlmlpair_coeff * * lammps/examples/PACKAGES/apip/Cu_300K_Immel_2023.eam.fs Curun 0 post no