Extraction of thermodynamic quantities of MD simulation with GPU
GPU加速分子动力学模拟的热力学量提取

Recently, the compute unified device architecture (CUDA) and the rapidly promoting ability of data-parallel processing and data transferring of graphic processing units (GPU) make an attractive area for general purpose computation based on CUDA. As the extraction of thermodynamic quantities in large scale molecular dynamics simulation was relative low, this paper proposed a new approach to the extraction of thermodynamics quantities of molecular dynamics simulations, and used the CUDA to design and implement parallel algorithm. The results indicate that GPU achieves very high speedup of up to near 500 folds compared with CPU-based algorithm.