Graphics processing units accelerated semiclassical initial value representation molecular dynamics
Articolo
Data di Pubblicazione:
2014
Citazione:
Graphics processing units accelerated semiclassical initial value representation molecular dynamics / D. Tamascelli, F.S. Dambrosio, R. Conte, M. Ceotto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 140:17(2014), p. 174109.174109. [10.1063/1.4873137]
Abstract:
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
GPU ; Graphics Processing Units ; semiclassical ; SC-IVR ; spectrum ; molecular dynamics
Elenco autori:
D. Tamascelli, F.S. Dambrosio, R. Conte, M. Ceotto
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