Huge-scale Molecular Dynamics Simulation of Multibubble Nuclei

Abstract

We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up to 38.4 billion Lennard-Jones particles were performed on PRIMEHPC FX10, consisting of 4800 SPARC64 IXfx 1.848 GHz processors, at the Information Technology Center of the University of Tokyo, and a performance of 193 teraflops was achieved, which corresponds to a 17.0% execution efficiency. Cavitation processes were also simulated on PRIMEHPC FX10 and SGI Altix ICE 8400EX at the Institute of Solid State Physics of the University of Tokyo, which involved 1.45 billion and 22.9 million particles, respectively. Ostwald-like ripening was observed after the multibubble nuclei. Our results demonstrate that direct simulations of multiscale phenomena involving phase transitions from the atomic scale are possible and that the molecular dynamics method is a promising method that can be applied to petascale computers.

16 pages and 11 figures. New results are added

References in corpus (2)

• Phase diagram and universality of the Lennard-Jones gas-liquid system
• Cumulative distribution functions associated with bubble-nucleation processes in cavitation

Cited by in corpus (6)

• Direct Simulations of Homogeneous Bubble Nucleation: Agreement with CNT and no Local Hot Spots
• Ostwald Ripening in Multiple-Bubble Nuclei
• Bubble Evolution and Properties in Homogeneous Nucleation Simulations
• SIMD Vectorization for the Lennard-Jones Potential with AVX2 and AVX-512 instructions
• Ripening Kinetics of Bubbles: A Molecular Dynamics Study
• Stability of velocity-Verlet- and Liouville-operator-derived algorithms to integrate non-Hamiltonian systems