OPAL is named after a beautiful gemstone in which silica–water interaction is essential, and represents a typical class of material that can be calculated with multiscale simulations. Thus we named our simulation package after this fascinating mineral.
Theoretical and Computational Developments
OPAL: A multiscale multicenter simulation package based on MPI-2 protocol†
Article first published online: 23 NOV 2010
Copyright © 2010 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 111, Issue 15, pages 4020–4029, December 2011
How to Cite
Cao, C., Chen, Y.-w., Wu, Y., Deumens, E. and Cheng, H.-P. (2011), OPAL: A multiscale multicenter simulation package based on MPI-2 protocol. Int. J. Quantum Chem., 111: 4020–4029. doi: 10.1002/qua.22916
- Issue published online: 28 SEP 2011
- Article first published online: 23 NOV 2010
- Manuscript Accepted: 21 JUL 2010
- Manuscript Received: 21 MAY 2010
- multiscale simulation;
- hybrid quantum-classical;
By using MPI-2 standard, we designed and implemented a new multiscale simulation architecture OPAL. It requires minimum modification to existing simulation code as maintaining the execution efficiency. The new architecture is capable of dynamical region identification, dynamical process spawning, and is grid-computing friendly. We demonstrated its usage and power with a simple test case: NaCl dissociation in water. The code shows excellent linear scaling capability, and no obvious degradation is observed. The communication time used by OPAL is negligible compared with its execution time, proving its high efficiency. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010