Vogt Leslie, Olivares-Amaya Roberto, Kermes Sean, Shao Yihan, Amador-Bedolla Carlos, Aspuru-Guzik Alan
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
J Phys Chem A. 2008 Mar 13;112(10):2049-57. doi: 10.1021/jp0776762. Epub 2008 Jan 30.
The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.
本文报道了对用于分子性质量子力学计算的通用代码（Q-Chem）进行修改，使其能够使用图形处理单元（GPU）。在线性烷烃的单点能量计算中，恒等式二阶莫勒-普莱斯特定理（RI-MP2）的执行时间加快了4.3倍。代码修改是通过使用针对英伟达Quadro FX 5600图形卡的计算统一基本线性代数子程序（CUBLAS）库来完成的。此外，预计使用类似方法将加快其他基于矩阵代数的电子结构计算的速度。
