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Title: A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.

Abstract

Within the EXAALT project, the SNAP [1] approach is being used to develop high accuracy potentials for use in large-scale long-time molecular dynamics simulations of materials behavior. In particular, we have developed a new SNAP potential that is suitable for describing the interplay between helium atoms and vacancies in high-temperature tungsten[2]. This model is now being used to study plasma-surface interactions in nuclear fusion reactors for energy production. The high-accuracy of SNAP potentials comes at the price of increased computational cost per atom and increased computational complexity. The increased cost is mitigated by improvements in strong scaling that can be achieved using advanced algorithms [3].

Authors:
 [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1409290
Report Number(s):
SAND2017-12362R
658769
DOE Contract Number:
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING

Citation Formats

Thompson, Aidan P., and Trott, Christian Robert. A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.. United States: N. p., 2017. Web. doi:10.2172/1409290.
Thompson, Aidan P., & Trott, Christian Robert. A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.. United States. doi:10.2172/1409290.
Thompson, Aidan P., and Trott, Christian Robert. Wed . "A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.". United States. doi:10.2172/1409290. https://www.osti.gov/servlets/purl/1409290.
@article{osti_1409290,
title = {A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.},
author = {Thompson, Aidan P. and Trott, Christian Robert},
abstractNote = {Within the EXAALT project, the SNAP [1] approach is being used to develop high accuracy potentials for use in large-scale long-time molecular dynamics simulations of materials behavior. In particular, we have developed a new SNAP potential that is suitable for describing the interplay between helium atoms and vacancies in high-temperature tungsten[2]. This model is now being used to study plasma-surface interactions in nuclear fusion reactors for energy production. The high-accuracy of SNAP potentials comes at the price of increased computational cost per atom and increased computational complexity. The increased cost is mitigated by improvements in strong scaling that can be achieved using advanced algorithms [3].},
doi = {10.2172/1409290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Nov 01 00:00:00 EDT 2017},
month = {Wed Nov 01 00:00:00 EDT 2017}
}

Technical Report:

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