A Parallel Code for Time Independent Quantum Reactive Scattering on CPU-GPU Platforms

Baraglia, Ranieri; Bravi, Malko; Capannini, Gabriele; Laganá, Antonio; Zambonini, Edoardo

doi:10.1007/978-3-642-21931-3_32

Cited by 4 publications

(7 citation statements)

References 5 publications

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“…The TID quantum scattering computation of Baraglia et al shows a 6.98 speedup obtained by three GPUs and three CPU cores on computational efficiency. [14] In GPU accelerated time-dependent computation of Pacifici et al, [15] the speedups on order of 2-20 times have been reported in evaluation of the reactive probabilities. In our previous works, [16,17] we presented the implementation of state-to-state reactive scattering dynamics on GPUs with the propagation in both reactant and product Jacobi coordinates.…”

Section: Introductionmentioning

confidence: 96%

GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

Zhang

Han

2015

Int J of Quantum Chemistry

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We describe in detail a graphic processing unit (GPU) based program that uses time-dependent wavepacket method for state-to-state quantum scattering dynamics of triatomic systems. Two versions of the program are available with the propagation of wavepacket in reactant and product Jacobi coordinates systems, respectively. Two newly programmed methods are used to accelerate parallel computation of propagation and coordinate transformation of wave-packet. Parallel performance on two GPUs was shown to reach two orders of magnitude higher than serial performance on central processing unit (CPU) V C 2015 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 96%

GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

Zhang

Han

2015

Int J of Quantum Chemistry

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“…Applications of GPU programming in theoretical chemistry include implementations for classical molecular dynamics (MD), [3][4][5][6] quantum chemistry [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] , protein folding 25 , quantum dynamics [26][27][28][29][30][31] and quantum mechanics / molecular mechanics (QM/MM) 32 simulations. For instance, classical MD can be sped up by using GPUs for the calculation of long-range electrostatics and non-bonded forces.…”

Section: Introductionmentioning

confidence: 99%

“…26,27 Lagana's group demonstrated that quantum reactive scattering for reactive probabilities calculations can be accelerated as much as 20 times. [28][29][30]35 The main goal of this paper is to speed up our semiclassical dynamics CPU code by exploiting the GPU hardware. We show how and when it is convenient to employ GPU devices to perform semiclassical simulations.…”

Section: Introductionmentioning

confidence: 99%

Graphics processing units accelerated semiclassical initial value representation molecular dynamics

Tamascelli

Dambrosio

Conte

et al. 2014

The Journal of Chemical Physics

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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 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.

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“…7 In the past three years, parallel computing on graphical processing units (GPUs) has been applied to quantum scattering calculations using both TID and TDWP methods. Baraglia et al developed a GPU version of the TID quantum reactive scattering ABC code, 3,13 and the test shows a 6.98 speedup obtained by three GPUs and three central processing unit (CPU) cores on computational efficiency. Comparing the TID method, the time-dependent method is based on matrix− matrix multiplication.…”

Section: Introductionmentioning

confidence: 99%

Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units

Zhang

Han

2014

J. Phys. Chem. A

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A parallel code for state-to-state quantum dynamics with propagation of time-dependent wavepacket in reactant coordinates has been developed on graphical processing units (GPUs). The propagation of wavepacket and the transformation of wavepacket from reactant to product Jacobi coordinates are entirely calculated on GPUs. A new interpolation procedure is introduced for coordinate transformation to decrease the five-loop computation to two four-loop computations. This procedure has a negligible consumption of extra GPU memory in comparison with that of the wavepacket and produces a considerable acceleration of the computational speed of the transformation. The code is tested to get differential cross sections of H+HD reaction and state-resolved reaction probabilities of O+HD for total angular momenta J = 0, 10, 20, and 30. The average speedups are 57.0 and 83.5 for the parallel computations on two C2070 and K20m GPUs relative to serial computation on Intel E5620 CPU, respectively.

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A Parallel Code for Time Independent Quantum Reactive Scattering on CPU-GPU Platforms

Cited by 4 publications

References 5 publications

GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

Graphics processing units accelerated semiclassical initial value representation molecular dynamics

Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units

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