MD simulation of hundred-billion-metal-atom cascade collision on Sunway Taihulight

Radiation damage to the steel material of reactor pressure vessels is a major threat nuclear safety. It caused by metal atom cascade collision, initialized when atoms are struck high-energy neutron. The paper presents MISA-MD, new implementation molecular dynamics, simulate such collision with EAM potential. MISA-MD realizes (1) hash-based data structure efficiently store an and find its neighbors, (2) several acceleration optimization strategies based on SW26010 processor Sunway Taihulight supercomputer, including efficient potential table storage interpolation method, coloring method avoid write conflicts, double-buffer reuse strategies. experimental results demonstrated that has good accuracy scalability, obtains parallel efficiency over 79% in 655-billion-atom system. Compared state-of-the-art MD program LAMMPS, requires less memory usage achieves better computational performance. Program Title: CPC Library link files: https://doi.org/10.17632/x2bmx6whcd.1 Code Ocean capsule: https://doi.org/10.24433/CO.4041607.v1 Licensing provisions: BSD 3-clause Programming language: C C++ Nature problem: Molecular dynamics (MD) significant progress key reactors. However, there many difficulties for existing programs perform large scale simulations. Thus, it especially essential develop software extend simulations larger spatial longer temporal scale. Solution method: To achieve effective simulation, selected calculate interactional force between simulation scale, we proposed structure/algorithm supercomputer.