Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
Ramkumar V. VadaliYan ShiSameer KumarLaxmikant V. KaléMark E. TuckermanGlenn J. MartynaPublished in: J. Comput. Chem. (2004)
Keyphrases
- molecular dynamics
- fine grained
- coarse grained
- high performance computing
- massively parallel
- protein folding
- shared memory
- molecular dynamics simulations
- parallel computing
- access control
- computing resources
- scientific data
- computing systems
- energy efficiency
- high level
- message passing
- fault tolerance
- parallel processing
- database systems
- data lineage