A Scalable, Linear-Time Dynamic Cutoff Algorithm for Molecular Dynamics
Recent results on supercomputers show that beyond 65 K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems of arbitrarily large size. The idea consists in adopting a cutoff-based method in which the cutoff is chosen on a particle-by-particle basis, according to the distance from the interface. Computationally, the challenge is shifted from the long-range solvers to the detection of the interfaces and to the computation of the particle-interface distances. For these tasks, we present linear-time algorithms that do not rely on global communication patterns. As a result, the DCM algorithm is suited for large systems of particles and massively parallel computers. To demonstrate its potential, we integrated DCM into the LAMMPS open-source molecular dynamics package, and simulated large liquid/vapor systems on two supercomputers: SuperMuc and JUQUEEN. In all cases, the accuracy of DCM is comparable to the traditional particle-particle particle-mesh (PPPM) algorithm, while the performance is considerably superior for large numbers of particles. For JUQUEEN, we provide timings for simulations running on the full system (458, 752 cores), and show nearly perfect strong and weak scaling.
KeywordsDynamic cutoff Interface detection Linear-time complexity Scalability Molecular dynamics Fast sweeping method
The authors gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft (German Research Association) through grant GSC 111, computing resources on the supercomputer JUQUEEN at Jülich Supercomputing Centre (JSC) (project ID: e5430301) and the Gauss Centre for Supercomputing/Leibniz Supercomputing Centre (project ID: pr84za), and Edoardo Di Napoli and Benjamin Berkels for helpful discussions.
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