This paper reports the parallel implementation of the Brillouin Wigner MultiReference Coupled Cluster method with Single and Double excitations (BW-MRCCSD). Preliminary tests for systems composed of 304 and 440 correlated obritals demonstrate the performance of our implementation across 1000 cores and clearly indicate the advantages of using improved task scheduling. Possible ways for further improvements of the parallel performance are also delineated.
Revised: September 29, 2011 |
Published: October 6, 2011
Citation
Brabec J., S. Krishnamoorthy, H.J. van Dam, K. Kowalski, and J. Pittner. 2011.Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method.Chemical Physics Letters 514, no. 4-6:347-351.PNNL-SA-80263.doi:10.1016/j.cplett.2011.08.016