Graphics processing units accelerated semiclassical initial value representation molecular dynamics
作者： Dario Tamascelli , Francesco Saverio Dambrosio , Riccardo Conte , Michele Ceotto
DOI: 10.1063/1.4873137
关键词: Benchmark (computing) 、 Spectral density 、 Physics 、 Representation (mathematics) 、 Xeon 、 Reduction (complexity) 、 Computational chemistry 、 Initial value problem 、 Semiclassical physics 、 Computational science 、 Graphics
摘要: This paper presents a Graphics Processing Units (GPUs) implementation of the Semiclassical Initial Value Representation (SC-IVR) propagator for vibrational molecular spectroscopy calculations. The time-averaging formulation SC-IVR power spectrum calculations is employed. Details about GPU semiclassical code are provided. Four molecules with an increasing number atoms considered and GPU-calculated frequencies perfectly match benchmark values. computational time scaling two GPUs (NVIDIA Tesla C2075 Kepler K20) respectively versus CPUs (Intel Core i5 Intel Xeon E5-2687W) critical issues related to discussed. resulting reduction in consumption significant shown be environment friendly.
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