Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology I
FOCUS · A40 · ID: 353615
Presentations
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A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales
Invited
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Presenters
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Mitchell Wood
- Sandia National Laboratories
- Computational Multiscale, Sandia National Laboratories
Authors
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Mitchell Wood
- Sandia National Laboratories
- Computational Multiscale, Sandia National Laboratories
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Aidan Thompson
- Sandia National Laboratories
- Computational Multiscale, Sandia National Laboratories
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Steven James Plimpton
- Sandia National Laboratories
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Anders Niklasson
- Los Alamos National Lab
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Danny Perez
- Los Alamos National Laboratory
- Los Alamos National Lab
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Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help?
ORAL
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Presenters
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Jean-Luc Fattebert
- Oak Ridge National Laboratory
Authors
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Jean-Luc Fattebert
- Oak Ridge National Laboratory
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Christian F. A. Negre
- Los Alamos National Laboratory
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Jamal Mohd-Yusof
- Los Alamos National Laboratory
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Toks Adedoyin
- Los Alamos National Laboratory
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Daniel Osei-Kuffuor
- Lawrence Livermore National Laboratory
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Susan Mniszewski
- Los Alamos National Laboratory
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Multibillion Atom Molecular Dynamics Simulations of Cellular Membranes
ORAL
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Presenters
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Noah Trebesch
- Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign
Authors
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Noah Trebesch
- Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign
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Emad Tajkhorshid
- Department of Biochemistry, Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign
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Unveiling the structural properties of HIV-1 vesicle from atomistic molecular dynamics simulations
ORAL
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Presenters
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Juan Perilla
- Univ of Delaware
Authors
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Fabio Gonzalez
- Univ of Delaware
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Tyler Reddy
- Los Alamos National Laboratory
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Juan Perilla
- Univ of Delaware
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Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm
ORAL
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Presenters
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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
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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
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Gary Grest
- Sandia National Laboratories, Albuquerque, NM, United States,87123
- Sandia National Laboratories
- Sandia National Laboratories, Albuquerque, NM
- Sandia National Laboratories, Albuquerque, NM 87123
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Multi-GPU parallelization of Deep Potential Molecular Dynamics for high-performance computing
ORAL
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Presenters
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Denghui Lu
- College of Engineering, Peking University, Beijing 100871, P. R. China.
Authors
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Denghui Lu
- College of Engineering, Peking University, Beijing 100871, P. R. China.
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Weile Jia
- University of California, Berkeley, CA, 94720, USA
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Mohan Chen
- College of Engineering, Peking University, Beijing 100871, P. R. China.
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Han Wang
- Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Huayuan Road 6, Beijing 100088, People’s Republic of China
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Linfeng Zhang
- Princeton University
- Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA
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Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design
ORAL
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Presenters
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Paul Welch
- Los Alamos National Laboratory
- Theoretical Division, Los Alamos National Laboratory
Authors
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Paul Welch
- Los Alamos National Laboratory
- Theoretical Division, Los Alamos National Laboratory
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Christine Sweeney
- Los Alamos National Laboratory
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Malachi Schram
- Pacific Northwest National Laboratory
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Logan Ward
- Argonne National Laboratory
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Exascale-ready neural network interatomic potentials with CabanaMD
ORAL
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Presenters
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Sam Reeve
- Lawrence Livermore Natl Lab
Authors
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Sam Reeve
- Lawrence Livermore Natl Lab
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Saaketh Desai
- Purdue University
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James Belak
- Lawrence Livermore Natl Lab
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DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ)
ORAL
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Presenters
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Tadashi Ogitsu
- Lawrence Livermore Natl Lab
Authors
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Tadashi Ogitsu
- Lawrence Livermore Natl Lab
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Xavier Andrade
- Lawrence Livermore Natl Lab
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Alfredo A. Correa
- Lawrence Livermore Natl Lab
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Liang Tan
- Molecular Foundry, Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Laboratory
- Molecular Foundry, Lawrence Berkeley National Lab
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David Prendergast
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley Nationa Laboratory
- Molecular Foundry, Lawrence Berkeley National Laboratory
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Sri Chaitanya Das Pemmaraju
- SLAC
- SLAC - Natl Accelerator Lab
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Aaron Lindenberg
- SLAC/Stanford
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Towards fast and accurate exascale density functional theory calculations using DFT-FE -- a massively parallel real-space code using adaptive finite-element discretization
ORAL
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Presenters
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Sambit Das
- Univ of Michigan - Ann Arbor
Authors
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Sambit Das
- Univ of Michigan - Ann Arbor
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Phani Motamarri
- Univ of Michigan - Ann Arbor
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Vikram Gavini
- Mechanical Engineering, Univ of Michigan - Ann Arbor
- Univ of Michigan - Ann Arbor
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Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation
ORAL
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Presenters
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Dillon C Yost
- Univ of NC - Chapel Hill
Authors
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Dillon C Yost
- Univ of NC - Chapel Hill
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Yi Yao
- Univ of NC - Chapel Hill
- Department of Chemistry, University of North Carolina at Chapel Hill
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Chris Shepard
- Univ of NC - Chapel Hill
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Yosuke Kanai
- Univ of NC - Chapel Hill
- Department of Chemistry, University of North Carolina at Chapel Hill
- University of North Carolina at Chapel Hill
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Spatiotemporal Mapping of Polymer Dynamics
ORAL
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Presenters
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Jihong Ma
- Oak Ridge National Lab
- Department of Civil, Environmental, and Geo- Engineering, University of Minnesota - Twin Cities
- Oak Ridge National Laboratory
Authors
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Jihong Ma
- Oak Ridge National Lab
- Department of Civil, Environmental, and Geo- Engineering, University of Minnesota - Twin Cities
- Oak Ridge National Laboratory
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Jan-Michael Carrillo
- Oak Ridge National Laboratory
- Oak Ridge National Lab
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Bobby Sumpter
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory
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Yangyang Wang
- Oak Ridge National Lab
- Oak Ridge National Laboratory
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Towards adaptive exascale workflows for simulating long timescales
ORAL
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Presenters
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John Ossyra
- University of Tennessee, Knoxville
Authors
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John Ossyra
- University of Tennessee, Knoxville
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Ada Sedova
- Oak Ridge National Laboratory
- Oak Ridge National Lab
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Jeremy Smith
- Oak Ridge National Laboratory
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