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GPU-based parallel algorithm of interaction induced light scatering simulation in fluids

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Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We parallelized the sequential algorithm of the four-body correlation function if eachcombination of two pairs(i, j)and(k, l) was averaged over the time in a separate calculation thread. The generator of pairs used as the input for this algorithm was also parallelized and connected with the 4-body correlation function calculations. We used our algorithm to accelerate extremely intensive calculations of the 4-body polarizability anisotropy correlation functions,which were very important to estimate the interaction induced light scattering spectrum. The resulting C code was used to test our algorithm on Graphics Processing Units (GPUs) with the Compute Unified Device Architecture (CUDA) technology from NVIDIA®Corporation. Asa result, we achieved 12 times the acceleration of the 4-body correlation function calculations in comparison to the Central Processing Unit (CPU) core. The peak performance of the GPU calculations was registered at the level of 19 times faster than the CPU core. We also found thatacceleration depended on the memory consumption. In the single precision mode, the relative error between the CPU and GPU calculations was found to be within 0.1%
Rocznik
Strony
5--17
Opis fizyczny
Bibliogr. 38 poz., rys., tab.
Twórcy
  • Department of Transport and Computer Science, University of Dąbrowa Górnicza, Cieplaka 1c, 41–300 Dąbrowa Górnicza, Poland
Bibliografia
  • [1] Oxtoby D W 1977 Mol. Phys.34 987 doi: 10.1080/00268977700102291
  • [2] Bisconti C, de Saavedra F A, Co’ G and Fabrocini A 2006 Phys. Rev. C.73 54304 doi: 10.1103/PhysRev C.73.054304
  • [3] Yamaguchi T, Matsuoka T and Koda S 2007 J. Chem. Phys.127 234501 doi: 10.1063/1.2806289
  • [4] Kirkpatrick T R and Thirumalai D 1988 Phys. Rev. A.37 4439 doi: 10.1103/ PhysRev A.37.4439
  • [5] Grzybowski A, Koperwas K, Kolodziejczyk K, Grzybowska K and Paluch M 2013 J. Phys.Chem. Lett. 4 4273 doi: 10.1021/jz402060x
  • [6] Frommhold L 1994 Collision-induced Absorption in Gases, Cambridge University Pressdoi: 10.1017/CBO9780511524523
  • [7] Dawid A and Gburski Z 2002 J. Mol. Struct.614 183 doi: 10.1016/S0022-2860(02)00245-4
  • [8] Kosmider M, Dendzik Z, Palucha S and Gburski Z 2004 J. Mol. Struct.704 197doi: 10.1016/j.molstruc.2004.02.050
  • [9] Martins M M and Tassen H 2003 J. Chem. Phys.118 5558 doi: 10.1063/1.1555632
  • [10] Dawid A and Gburski Z 1999 J. Mol. Struct.482–483271doi: 10.1016/S0022-2860(98)00668-1
  • [11] Dawid A and Gburski Z 2003 J. Phys. Condens. Matter.15 2399doi: 10.1088/0953-8984/15/14/315
  • [12] Dendzik Z, Kosmider M, Dawid A and Gburski Z 2005 J. Mol. Struct.744 577doi: 10.1016/j.molstruc. 2004.12.049
  • [13] Skrzypek M and Gburski Z 2002 Europhys. Lett. 59 305 doi: 10.1209/epl/i2002–00242–8
  • [14] Dawid A and Gburski Z 2017 J. Mol. Liq.245 71 doi: 10.1016/j.molliq.2017.06.040
  • [15] Raczyński P, Dawid A and Gburski Z 2006 J. Mol. Struct.792 212doi: 10.1016/j.molstruc.2006.01.063
  • [16] Amani M, Amjad-Iranagh S, Golzar K, Sadeghi G M M and Modarress H 2014 J. Membr.Sci.462 28 doi: 10.1016/j.memsci.2014.03.018
  • [17] Raczyński P, Dawid A, Sokół M and Gburski Z 2007 Biomol. Eng. 24 572doi: 10.1016/j.bioeng.2007.08.010
  • [18] Kirk D B and Hwu W W 2010 Programming Massively Parallel Processors: A Hands-onApproach, 1 edition, Morgan Kaufmann
  • [19] Wilt N 2013 CUDA Handbook: A Comprehensive Guide to GPU Programming, The 1stedition, Addison-Wesley Professional
  • [20] Ruetsch G and Fatica M 2013 CUDAFortran for Scientists and Engineers: Best Practicesfor Efficient CUDA Fortran Programming, 1 edition, Morgan Kaufmann
  • [21] Brodtkorb A R, Sætra M L and Altinakar M 2012 Comput. Fluids.55 1 doi: 10.1016/j.compfluid.2011.10.012
  • [22] Liu W, Schmidt B, Voss G and Müller-Wittig W 2008 Comput. Phys. Commun.179 634 doi: 10.1016/j.cpc.2008.05.008
  • [23] Rybakin B P 2013 Comput. Fluids.80 403 doi: 10.1016/j.compfluid.2012.01.016
  • [24] Zaspel P and Griebel M 2013 Comput. Fluids.80 356doi: 10.1016/j.compfluid.2012.01.021
  • [25] Jacques R, Taylor R, Wong J and McNutt T 2010 Comput. Methods Programs Biomed.98 285 doi: 10.1016/j.cmpb.2009.07.004
  • [26] Goldsworthy M J 2014 Comput. Fluids.94 58 doi: 10.1016/j.compfluid.2014.01.033
  • [27] Komatsu K, Soga T, Egawa R, Takizawa H, Kobayashi H, Takahashi S, Sasaki Dand Nakahashi K 2011 Comput. Fluids.45 122 doi: 10.1016/j.compfluid.2010.12.019
  • [28] Januszewski M and Kostur M 2010 Comput. Phys. Commun.181 183doi: 10.1016/j.cpc.2009.09.009
  • [29] Ye Y and Li K 2013 Comput. Fluids.88 241 doi: 10.1016/j.compfluid.2013.08.005
  • [30] Dom Mínguez J, Crespo A J C and Gómez-Gesteira M 2013 Comput. Phys. Commun.184 617 doi: 10.1016/j.cpc.2012.10.015
  • [31] Januszewski M and Kostur M 2014 Comput. Phys. Commun.18 52350 doi: 10.1016/j.cpc.2014.04.018
  • [32] Liang S, Liu W and Yuan LComput. Fluids.991 56 doi: 10.1016/j.compfluid.2014.04.021
  • [33] Dawid A, Raczyński P and Gburski Z 2014 Mol. Phys.11 21645 doi: 10.1080/00268976.2013.853111
  • [34] Allen M P and Tildesley D J 1989 Computer Simulation of Liquids, Oxford University Press
  • [35] CUDAC Best Practices Guide 2016 [online]http://docs.nvidia.com/cuda/cuda-c-best-practices-guide/#axzz3D0AuFZqI(accessed September 11, 2016)
  • [36] Dawid A 2019 GPUimplementation of 4-body correlation function. Contribute toalex 386/GPGPU-4-body-correlation-function development by creating an account on GitHub [online]https://github.com/alex386/GPGPU-4-body-correlation-function(accessed January 25, 2019)
  • [37] Rapaport D C 2004 The Art of Molecular Dynamics Simulation, Cambridge University Press
  • [38] Dawid A 2017 RIGid Molecular Dynamics (RIGMD) – simualation software,RIGid Mol.Dyn.RIGMD– Simualation Softw.[online]http://www.wsb.edu.pl/nauka-aleksan-der-dawid/RIGMD/rigmdUS.html
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-4b48b15f-d989-422c-ac04-e621ee1b1592
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