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Graphics processing units accelerated semiclassical initial value representation molecular dynamics

2014; American Institute of Physics; Volume: 140; Issue: 17 Linguagem: Inglês

10.1063/1.4873137

1520-9032

Dario Tamascelli, Francesco Saverio Dambrosio, Riccardo Conte, Michele Ceotto,

Advanced Chemical Physics Studies

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 of the SC-IVR for power spectrum calculations is employed. Details about the GPU implementation of the semiclassical code are provided. Four molecules with an increasing number of atoms are considered and the GPU-calculated vibrational frequencies perfectly match the benchmark values. The computational time scaling of two GPUs (NVIDIA Tesla C2075 and Kepler K20) respectively versus two CPUs (Intel Core i5 and Intel Xeon E5-2687W) and the critical issues related to the GPU implementation are discussed. The resulting reduction in computational time and power consumption is significant and semiclassical GPU calculations are shown to be environment friendly.