Gpu algorithm for the scaled opposite-spin (sos) mp2 energy evaluation

LA Martínez-Martínez… - Journal of the Mexican …, 2017 - scielo.org.mx
Journal of the Mexican Chemical Society, 2017scielo.org.mx
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 …
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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