DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
University of Cambridge · Daresbury Laboratory
Abstract
DL_POLY_3 is a general-purpose massively parallel molecular dynamics simulation package embedding a highly efficient set of methods and algorithms such as: Domain Decomposition (DD), Linked Cells (LC), Daresbury Advanced Fourier Transform (DAFT), Trotter derived Velocity Verlet (VV) integration and RATTLE. Written to support academic research, it has a wide range of applications and can run on a wide range of computers; from single processor workstations to multi-processor computers. The code development has placed particular emphasis on the efficient utilization of multi-processor power by optimised memory workload and distribution, which makes it possible to simulate systems of the order of tens of millions…
Citation impact
- FWCI
- 11.26
- Percentile
- 100%
- References
- 31
Authors
4Topics & keywords
- Computer science
- Massively parallel
- Parallel computing
- Verlet integration
- Scalability
- Computational science
- Embedding
- Molecular dynamics