Commentaries and discussion on seminal papers in molecular simulation.


ParSplice: strong exa-scaling of molecular dynamics

Commentary by

Thomas Swinburne
CNRS and CINaM, Aix-Marseille Université, France

on

D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, “Long-Time Dynamics through Parallel Trajectory Splicing”, J. Chem. Theory and Comput. 12:18–28 (2016)


Statement of Significance

ParSplice is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers. Trajectories generated by ParSplice always have robust theoretical guarantees on their validity, with parameter choices only affecting the parallel efficiency. This commentary summarizes the ParSplice approach with minimal mathematical development, emphasizing how the theoretical underpinning is essential for deployment at the exascale.


Commentary

Read the Commentary (PDF)


Discussion Thread



How to cite

Cite the commentary as:

Thomas Swinburne, “ParSplice: strong exa-scaling of molecular dynamics”, KIM REVIEW, Volume 2, Article 01, 2024. DOI: 10.25950/2f54b682



KIM REVIEW is a KIM Initiative project