Atomistic Simulation of Void Collapse in Hexanitrostilbene
Abstract not provided.
Publications
Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-core Architectures
Hybrid parallelism allows high performance computing applications to better leverage the increasing on-node parallelism of modern supercomputers. In this paper, we present a hybrid parallel implementation of the widely used LAMMPS/ReaxC package, where the construction of bonded and nonbonded lists and evaluation of complex ReaxFF interactions are implemented efficiently using OpenMP parallelism. Additionally, the performance of the QEq charge equilibration scheme is examined and a dual-solver is implemented. We present the performance of the resulting ReaxC-OMP package on a state-of-the-art multi-core architecture Mira, an IBM BlueGene/Q supercomputer. For system sizes ranging from 32 thousand to 16.6 million particles, speedups in the range of 1.5-4.5x are observed using the new ReaxC-OMP software. Sustained performance improvements have been observed for up to 262,144 cores (1,048,576 processes) of Mira with a weak scaling efficiency of 91.5% in larger simulations containing 16.6 million particles.
Maintainability and Performance for LAMMPS
Abstract not provided.
Maintainability and Performance for LAMMPS
Abstract not provided.
Reactive molecular dynamics simulations in LAMMPS
Abstract not provided.
Reactive molecular dynamics simulations of hot spot growth in shocked energetic materials CCC8-133
Abstract not provided.
Nanostructure-enhanced Chemical Reactivity and Detonation in Energetic Materials
Scientific impact: The project supports the investigation of energetic materials. This work is providing fundamental insight into initiation mechanisms in energetic materials.
Nanostructure-enhanced Chemical Reactivity and Detonation in Energetic Materials: End of Year Summary
End of year summary including report on project milestones, project productivity, and next steps.
Variable charge equilibration in LAMMPS
Abstract not provided.
Kokkos Package--Targeting Next-Generation Platforms in LAMMPS
Abstract not provided.
Atomistic Simulation of Initiation in Hexanitrostilbene (HNS)
Abstract not provided.
Grain Scale Modeling -- Impact of Constitutive Models
Abstract not provided.
Enabling Performance Portability for Large-scale Atomistic Simulations on Next-Generation Computing Architectures
Abstract not provided.
Micron-scale Reactive Atomistic Simulation of Void Collapse and Hotspot Growth in PETN
Abstract not provided.
Micron-scale Reactive Atomistic Simulations of Void Collapse and Hotspot Growth in Pentaerythritol Tetranitrate
The 15th International Detonation Symposium
Abstract not provided.
Nanoscale Void-Enhanced Initiation in Hexanitrostilbene
15th International Detonation Symposium
Abstract not provided.
Micron-scale Reactive Atomistic Simulation of Void Collapse and Hotspot Growth in pentaerythritol tetranitrate (PETN)
Abstract not provided.
Nanoscale Void-Enhanced Initiation in Hexanitrostilbene: Reactive Molecular Dynamics Simulations
Abstract not provided.
Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil
Journal of Physics: Conference Series
Ammonium nitrate mixed with fuel oil (ANFO) is a commonly used blasting agent. In this paper we investigated the shock properties of pure ammonium nitrate (AN) and two different mixtures of ammonium nitrate and n-dodecane by characterizing their Hugoniot states. We simulated shock compression of pure AN and ANFO mixtures using the Multi-scale Shock Technique, and observed differences in chemical reaction. We also performed a large-scale explicit sub-threshold shock of AN crystal with a 10 nm void filled with 4.4 wt% of n-dodecane. We observed the formation of hotspots and enhanced reactivity at the interface region between AN and n-dodecane molecules.
Large-scale Molecular Dynamics Simulations with LAMMPS
Abstract not provided.
Large-Scale Reactive Atomistic Simulation of Shock-induced InitiationProcesses in Energetic Materials
Abstract not provided.
Hotspot Formation in Shock-Induced Void Collapse of PETN: Reactive Molecular Dynamics Simulations
Abstract not provided.
Atomistic Simulation of Orientation Dependence in Shock-induced Initiation of Pentaerythritol Tetranitrate (PETN)
Abstract not provided.
Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Hugoniots
Proposed for publication in Jounal of Physical Chemistry A.
Abstract not provided.
24 Results