HPC in Asia:
(A02) Poster from China: SW-eMD: Molecular Dynamics Simulation Framework on Sunway TaihuLight Supercomputer
Scientific Software Development
TimeWednesday, June 27th10am - 11am
LocationAnalog 1, 2
DescriptionMolecular dynamics (MD) simulation is an important method for modeling systems in atomic and molecular scale, and is widely used in physics, chemistry, materials and other related fields. Calculation of atom’s interaction potential, particularly non-bonded interaction, is always a time-consuming task. In this work, we present an efficient MD simulation framework on Sunway TaihuLight supercomputer, which is ranked the top of World's TOP500 Supercomputers in recent two years. Domain decomposition of atom’s 3D system is first designed in MPI parallel level cross nodes, and hard tasks such as potential calculation and neighbor list construction can be offloaded to heterogeneous many-core processor, in which 256bit-SIMD vectorization is also available. Our current implementation and optimization efforts provide a foundation for the high performance of large scale MD simulation.