A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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].
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1409290
- Report Number(s):
- SAND2017-12362R; 658769
- Country of Publication:
- United States
- Language:
- English
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