Parallelization of MRCI based on hole-particle symmetry.
2005
The parallel implementation of multireference configuration interaction program based on the hole-particle symmetry is described. The platform to implement the parallelization is an Intel-Architectural cluster consisting of 12 nodes, each of which is equipped with two 2.4-G XEON processors, 3-GB memory, and 36-GB disk, and are connected by a Gigabit Ethernet Switch. The dependence of speedup on molecular symmetries and task granularities is discussed. Test calculations show that the scaling with the number of nodes is about 1.9 (for C1 and Cs), 1.65 (for C2v), and 1.55 (for D2h) when the number of nodes is doubled. The largest calculation performed on this cluster involves 5.6 × 108 CSFs. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 88–96, 2005
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
26
References
30
Citations
NaN
KQI