Parallel Adaptively Restrained Molecular Dynamics

Krishna Kant Singh (1) , Dmitriy F. Marin (1) , Stephane Redon (1)

1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems

Force computations are one of the most time consuming part in performing Molecular Dynamics (MD) simulations. Adaptively Restrained Molecular Dynamics (ARMD) makes it possible to perform fewer force calculations by adap-tively restraining particles positions. This paper introduces parallel algorithms for single-pass incremental force computations to take advantage of adaptive restraints using the Message Passage Interface (MPI) standard. The proposed algorithms are implemented and validated in LAMMPS, however, these algorithms can be applied to other MD simulators. We compared our algorithms with LAMMPS for performance and scalability measurements.

Mots clés: ARMD; MPI; LAMMPS; Single-pass Incremental Force Update; Molecular Dynamics

Domaines: Modélisation et simulation

Krishna Kant Singh, Dmitriy F. Marin, Stephane Redon. Parallel Adaptively Restrained Molecular Dynamics. 2017 International Conference on High Performance Computing & Simulation (HPCS), Jul 2017, Genova, Italy. pp.308 - 314, ⟨10.1109/HPCS.2017.55⟩. ⟨hal-01591466⟩