Kernel Optimization on Short-Range Potentials Computations in Molecular Dynamics Simulations

• 作 者: Xianmeng Wang Jianjiang Li Jue
• 机 构: UniversityofScienceandTechnologyBeijing,SupercomputingCenter,ChinaInstituteofAtomicEnergy
• 出 处: 国际计算机前沿大会会议论文集
• 发表日期: 2015年B12期
• 关键词: Molecular dynamics EAM SIMD VECTORIZATION OPENMP SHORT-RANGE potential High-perf

We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write conflicts caused by using Newton’s third