Parallel Algorithm on GPU and Optimization for Molecular Dynamics Simulation of Irradiation Damage of Structure Materials

Abstract

Abstract: We implemented parallel algorithms on single GPU for molecular dynamics simulation of irradiation damage of structure materials based on CUDA framework of NIVIDIA. The program was effectively optimized with analyzing related factors. Compared with a single CPU implementation, GPU implementation achieved 112 speedup in double precision, 300 speedup in single precision as number of particle is 2 000 000. The implementation is helpful for development on parallel algorithm on multi-GPU.

Key words: irradiation effects, molecular dynamics simulation, GPU, parallel algorithms

CLC Number:

TP391.9

QI Meiling, YANG Qiong, WANG Canglong, TIAN Yuan, YANG Lei. Parallel Algorithm on GPU and Optimization for Molecular Dynamics Simulation of Irradiation Damage of Structure Materials[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(4): 461-467.

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