Abstract

MARTÍNEZ-MARTÍNEZ, Luis Ángel  and  AMADOR-BEDOLLA, Carlos. GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation. J. Mex. Chem. Soc [online]. 2017, vol.61, n.1, pp.60-66. ISSN 1870-249X.

The most computationally intensive part of the SOS-MP2 algorithm for the calculation of the correlation energy [1], as executed in Q-Chem, is implemented for use in a graphical processing unit (GPU). Our approach adds new routines to the library initially developed by Aspuru-Guzik and co-workers [2, aiming at maximization of bandwidth and performance, by taking advantage of the asynchronous CPU-GPU communication capability of modern GPUs. These changes permit an almost six-fold acceleration in the correlation energy calculation of linear alkanes. This was achieved employing a NVIDIA Tesla K40C (Kepler) GPU and the Compute Unified Device Architecture (CUDA).

Keywords : GPUs; SOS-MP2; correlation energy; Q-Chem.

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