molssi-seamm/lammps_step: Added support for MDI and GPUs, mainly for MLFFs

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Authors

Paul Saxe · Molecular Sciences Software Institute

Eliseo Marin-Rimoldi · University of Notre Dame

Doaa Altarawy · Sion Power (United States)

pyup.io bot · Acupuncture And Massage College

Abstract

Added monitoring of GPU utilization and memory utilization Added more output about the performance of the run to the job output. Added the ability to run MACE MLFFs using MDI. This avoids needing a GPU version of LAMMPS that supports ML-IAP, making it much easier to run these MLFFs.

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Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19171374

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molssi-seamm/lammps_step: Added support for MDI and GPUs, mainly for MLFFs

Authors

Abstract

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Publication Details