Molecular dynamics Parallel simulation of Carbon Nanotubes based on GPU

Molecular dynamics simulation is in-comparably superior to both experiments method and theoretical analysis. However, because computational effort of molecular dynamics simulation is very large, especially, the simulation of a large number of Carbon Nano Tube (CNT) particles, general CPU serial algorithm implementation is inefficient and slow. A Compute Unified Device Architecture (CUDA) based parallel algorithm of CNT molecular dynamics is proposed in this paper to take advantage of the data parallelism of Graphic Processing Unit (GPU). A CNT is divided to several blocks and processed parallel in the GPU. Experimental results show that the algorithm can obtain a speed-up more than 10 times to the CPU serial algorithm in a low-configured graphics card that has only 16 GPU stream processors.