GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation

Authors

  • Luis A?ngel Marti?nez-Marti?nez 1. Universidad Nacional Auto?noma de Me?xico 2. UC San Diego
  • Carlos Amador-Bedolla Universidad Nacional Auto?noma de Me?xico

DOI:

https://doi.org/10.29356/jmcs.v61i1.129

Keywords:

GPUs, SOS-MP2, correlation energy, Q-Chem

Abstract

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).

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Author Biographies

Luis A?ngel Marti?nez-Marti?nez, 1. Universidad Nacional Auto?noma de Me?xico 2. UC San Diego

  1. Facultad de Qui?mica
  2. Department of Chemistry and Biochemistry

Carlos Amador-Bedolla, Universidad Nacional Auto?noma de Me?xico

Facultad de Qui?mica

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Published

2017-10-12

Issue

Vol. 61 No. 1 (2017): Regular Issue

Section

Regular Articles

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