Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology I

FOCUS · A40 · ID: 353615

Presentations

  • A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales

    Invited

    –

    Presenters

    • Mitchell Wood

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    Authors

    • Mitchell Wood

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    • Aidan Thompson

      Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

    • Steven James Plimpton

      Sandia National Laboratories

    • Anders Niklasson

      Los Alamos National Lab

    • Danny Perez

      Los Alamos National Laboratory, Los Alamos National Lab

    View abstract →

  • Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help?

    ORAL

    –

    Presenters

    • Jean-Luc Fattebert

      Oak Ridge National Laboratory

    Authors

    • Jean-Luc Fattebert

      Oak Ridge National Laboratory

    • Christian F. A. Negre

      Los Alamos National Laboratory

    • Jamal Mohd-Yusof

      Los Alamos National Laboratory

    • Toks Adedoyin

      Los Alamos National Laboratory

    • Daniel Osei-Kuffuor

      Lawrence Livermore National Laboratory

    • Susan Mniszewski

      Los Alamos National Laboratory

    View abstract →

  • Multibillion Atom Molecular Dynamics Simulations of Cellular Membranes

    ORAL

    –

    Presenters

    • Noah Trebesch

      Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign

    Authors

    • Noah Trebesch

      Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign

    • Emad Tajkhorshid

      Department of Biochemistry, Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign

    View abstract →

  • Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm

    ORAL

    –

    Presenters

    • Dvora Perahia

      Department of Chemistry/Department of Physics, Clemson University, Clemson, SC, United States, 29634, Department of Chemistry/ Department of Physics, Clemson University, Clemson, SC, Department of Chemistry, Clemson University, Clemson, SC, United States, 29634. Department of Physics, Clemson University, Clemson, SC, United States, 29631., Clemson University

    Authors

    • Dvora Perahia

      Department of Chemistry/Department of Physics, Clemson University, Clemson, SC, United States, 29634, Department of Chemistry/ Department of Physics, Clemson University, Clemson, SC, Department of Chemistry, Clemson University, Clemson, SC, United States, 29634. Department of Physics, Clemson University, Clemson, SC, United States, 29631., Clemson University

    • Gary Grest

      Sandia National Laboratories, Albuquerque, NM, United States,87123, Sandia National Laboratories, Sandia National Laboratories, Albuquerque, NM, Sandia National Laboratories, Albuquerque, NM 87123

    View abstract →

  • Multi-GPU parallelization of Deep Potential Molecular Dynamics for high-performance computing

    ORAL

    –

    Presenters

    • Denghui Lu

      College of Engineering, Peking University, Beijing 100871, P. R. China.

    Authors

    • Denghui Lu

      College of Engineering, Peking University, Beijing 100871, P. R. China.

    • Weile Jia

      University of California, Berkeley, CA, 94720, USA

    • Mohan Chen

      College of Engineering, Peking University, Beijing 100871, P. R. China.

    • Han Wang

      Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Huayuan Road 6, Beijing 100088, People’s Republic of China

    • Linfeng Zhang

      Princeton University, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

    View abstract →

  • Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design

    ORAL

    –

    Presenters

    • Paul Welch

      Los Alamos National Laboratory, Theoretical Division, Los Alamos National Laboratory

    Authors

    • Paul Welch

      Los Alamos National Laboratory, Theoretical Division, Los Alamos National Laboratory

    • Christine Sweeney

      Los Alamos National Laboratory

    • Malachi Schram

      Pacific Northwest National Laboratory

    • Logan Ward

      Argonne National Laboratory

    View abstract →

  • DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ)

    ORAL

    –

    Presenters

    • Tadashi Ogitsu

      Lawrence Livermore Natl Lab

    Authors

    • Tadashi Ogitsu

      Lawrence Livermore Natl Lab

    • Xavier Andrade

      Lawrence Livermore Natl Lab

    • Alfredo A. Correa

      Lawrence Livermore Natl Lab

    • Liang Tan

      Molecular Foundry, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Lab

    • David Prendergast

      Lawrence Berkeley National Laboratory, Lawrence Berkeley Nationa Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory

    • Sri Chaitanya Das Pemmaraju

      SLAC, SLAC - Natl Accelerator Lab

    • Aaron Lindenberg

      SLAC/Stanford

    View abstract →

  • Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation

    ORAL

    –

    Presenters

    • Dillon C Yost

      Univ of NC - Chapel Hill

    Authors

    • Dillon C Yost

      Univ of NC - Chapel Hill

    • Yi Yao

      Univ of NC - Chapel Hill, Department of Chemistry, University of North Carolina at Chapel Hill

    • Chris Shepard

      Univ of NC - Chapel Hill

    • Yosuke Kanai

      Univ of NC - Chapel Hill, Department of Chemistry, University of North Carolina at Chapel Hill, University of North Carolina at Chapel Hill

    View abstract →

  • Spatiotemporal Mapping of Polymer Dynamics

    ORAL

    –

    Presenters

    • Jihong Ma

      Oak Ridge National Lab, Department of Civil, Environmental, and Geo- Engineering, University of Minnesota - Twin Cities, Oak Ridge National Laboratory

    Authors

    • Jihong Ma

      Oak Ridge National Lab, Department of Civil, Environmental, and Geo- Engineering, University of Minnesota - Twin Cities, Oak Ridge National Laboratory

    • Jan-Michael Carrillo

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Bobby Sumpter

      Oak Ridge National Laboratory, Oak Ridge National Lab, Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory

    • Yangyang Wang

      Oak Ridge National Lab, Oak Ridge National Laboratory

    View abstract →