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

Dawid Aleksander

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2019

Vol. 23, No 1

5--17

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%