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GPU Accelerated Semiclassical Initial Value Representation Molecular Dynamics

Dario Tamascelli, Francesco S. Dambrosio, Riccardo Conte, Michele Ceotto
Dipartimento di Informatica, Universita degli Studi di Milano, via Comelico 39/41, 20135
arXiv:1312.4698 [physics.comp-ph], (17 Dec 2013)

@article{2013arXiv1312.4698T,

   author={Tamascelli}, D. and {Dambrosio}, F.~S. and {Conte}, R. and {Ceotto}, M.},

   title={"{GPU Accelerated Semiclassical Initial Value Representation Molecular Dynamics}"},

   journal={ArXiv e-prints},

   archivePrefix={"arXiv"},

   eprint={1312.4698},

   primaryClass={"physics.comp-ph"},

   keywords={Physics – Computational Physics, Physics – Chemical Physics, Quantum Physics},

   year={2013},

   month={dec},

   adsurl={http://adsabs.harvard.edu/abs/2013arXiv1312.4698T},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

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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 CUDA implementation of the semiclassical code are provided. 4 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 (C2075 and K20) versus two CPUs (intel core i5 and Intel Xeon E5-2687W) shows that the CPU code scales linearly, whereas the GPU CUDA code roughly constantly for most of the trajectory range considered. 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.
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