Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs.
Dewi YokelsonNikolay V. TkachenkoRobert RobeyYing Wai LiPavel A. DubPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- molecular dynamics
- graphics processing units
- high performance computing
- parallel processing
- multi core systems
- scientific data
- molecular dynamics simulations
- address space
- protein folding
- parallel computing
- computing systems
- commodity hardware
- graphics processors
- fluid flow
- massively parallel
- parallel programming
- fault tolerant