Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics.

Dewi Yokelson Nikolay V. Tkachenko Robert Robey Ying Wai Li Pavel A. Dub

Published in: CoRR (2021)

Keyphrases

molecular dynamics
high performance computing
scientific data
constraint programming
molecular dynamics simulations
source code
protein folding
fluid flow
database
databases