LAMMPS Project Report for the Trinity KNL Open Science Period.

Technical Report · Tue Aug 01 04:00:00 EDT 2017

DOI:https://doi.org/10.2172/1375615· OSTI ID:1375615

Moore, Stan Gerald ^[1]; Thompson, Aidan P. ^[1]; Wood, Mitchell ^[1]

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1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

LAMMPS is a classical molecular dynamics code (lammps.sandia.gov) used to model materials science problems at Sandia National Laboratories and around the world. LAMMPS was one of three Sandia codes selected to participate in the Trinity KNL (TR2) Open Science period. During this period, three different problems of interest were investigated using LAMMPS. The first was benchmarking KNL performance using different force field models. The second was simulating void collapse in shocked HNS energetic material using an all-atom model. The third was simulating shock propagation through poly-crystalline RDX energetic material using a coarse-grain model, the results of which were used in an ACM Gordon Bell Prize submission. This report describes the results of these simulations, lessons learned, and some hardware issues found on Trinity KNL as part of this work.

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1375615
• Report Number(s): SAND--2017-8701R; 656244
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE