Performance analysis of parallel algorithms in physics simulation for molecular dynamics simulation liquid metals solidification processes

摘要: Abstract In this work, a parallel arithmetic program for the MD (molecular dynamics) simulation study of large-sized system is proposed and reformed, based on previous with PVM (Parallel Virtual Machine) model applied in small-sized liquid metals. Our methodology combined MPI (message passing interface) OpenMP (Open Multiple Processing) programming using spatial domain decomposition method, conquering problems occurred enlarging scale simulated system. Comparing consisting 50,000–100,000 atoms, consist 5,000,000–10,000,000 atoms results are more closely to real situation paper, performance MPI + OpenMP analyzed, showing better speedup, efficiency, scalability. Finally, we adopt many physical evaluation methods verify validity results, including pair distribution function, bond-type index analysis, atomic clusters analysis visualizing analysis. From these it clear that good agreement experimental which confirm correctness simulation.