@inproceedings{ad89d92ce4594ba59487cb4b2aea3d01,
title = "Parallel adaptively restrained molecular dynamics",
abstract = "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 adaptively 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.",
keywords = "ARMD, LAMMPS, MPI, Molecular Dynamics, Single-pass Incremental Force Update",
author = "Singh, \{Krishna Kant\} and Marin, \{Dmitriy F.\} and Stephane Redon",
note = "Publisher Copyright: {\textcopyright} 2017 IEEE.; 15th International Conference on High Performance Computing and Simulation, HPCS 2017 ; Conference date: 17-07-2017 Through 21-07-2017",
year = "2017",
month = sep,
day = "12",
doi = "10.1109/HPCS.2017.55",
language = "English",
series = "Proceedings - 2017 International Conference on High Performance Computing and Simulation, HPCS 2017",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
pages = "308--314",
editor = "Smari, \{Waleed W.\}",
booktitle = "Proceedings - 2017 International Conference on High Performance Computing and Simulation, HPCS 2017",
}