## Monday, June 26th## 9:00am-10:00amRegistration Foyer General ## 10:00am-10:05amWelcome to the Conference Room A Boas Erez General ## 10:05am-10:10amWords from the Conference Chairs Room A Olaf Schenk; Horst Simon General ## 10:10am-11:00amPlenary Presentation Room A Olaf Schenk IP01 Efforts on Scaling and Optimizing Climate and Weather Forecasting Programs on Sunway TaihuLight Plenary presentation ## 11:00am-11:50amPlenary Presentation Room A Dagmar Iber IP02 Towards the Decoding of the Human Brain Plenary presentation ## 11:50am-1:00pmLunch Foyer General ## 1:00pm-3:00pmAP01 ACM PASC17 Papers Session I Room A Tim Robinson Towards the Virtual Rheometer: High Performance Computing for the Red Blood Cell Microstructure A Computational Framework to Assess the Influence of Changes in Vascular Geometry on Blood Flow Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI Evaluation of a Directive-Based GPU Programming Approach for High-Order Unstructured Mesh Computational Fluid Dynamics Paper Computer Science & Applied Mathematics, Engineering, Life Sciences MS01 Advances in Numerical Wave Propagation for Earthquakes, Cancer, Water Tanks and Oil (1/2) Room C2-3 Tarje Nissen-Meyer Advances in Numerical Wave Propagation for Earthquakes, Cancer, Water Tanks and Oil (2/2) Seismic Wave Propagation on Emerging HPC Architectures C++ Template Mixins in Salvus: A Platform for Multiscale Waveform Modeling and Inversion Immersive Wave Experimentation: Extreme Low-Latency and HPC Requirements Enabled by FPGA Technology Petascale Computation of Multi-Physics Seismic Simulations - and Beyond Minisymposium Solid Earth Dynamics MS02 Exascale Solver for Application-Driven Science (1/2): Domain Decomposition Villa Ciani, Room 205 Christian Engwer; Markus Huber; Barbara Wohlmuth Exascale Solver for Application-Driven Science (1/2): Domain Decomposition Parallel Nonlinear Domain Decomposition in Multiscale Problems FETI Based Solvers for Exascale Computations in Mechanics Recent Advances in Multilevel Domain Decomposition: Large Scales, Heterogeneous Problems, and Unfitted Finite Elements GPU-Accelerated Matrix-Free Methods in Geophysics: Case Studies in pTatin3d and StagYY Minisymposium Computer Science & Applied Mathematics MS03 From Linear Algebra to High-Performance Code Room C1 Paolo Bientinesi From Linear Algebra to High-Performance Code LAMP: The Linear Algebra Mapping Problem Hydra: From Linear Equation to Parallel Heterogeneous Code Armadillo: C++ Template Metaprogramming for Compile-Time Optimization of Linear Algebra Design Choices for Numerical Linear Algebra in a Compiled High-Level Language Minisymposium Computer Science & Applied Mathematics MS04 High-Performance Computing for Modeling Transport Properties in Thermoelectric Materials Room B3 Maximilian Amsler; Stefan Goedecker High-Performance Computing for Modeling Transport Properties in Thermoelectric Materials First-Principles Studies of Strongly Anharmonic Crystalline Solids Thermal Transport from First-Principles: Phonons, Relaxons, and Transport Waves Ab Initio Calculations of the Lattice Thermal Conductivity and the Discovery of New Thermoelectric Materials Systematic Data Collection from First-Principles Lattice Thermal Conductivity Calculation and its Analysis Minisymposium Chemistry & Materials, Physics MS05 Higher Order Discretizations in Large Eddy Simulation of High Reynolds Number Turbulent Flow... Room E Juan Alonso; Ramesh Balakrishnan Higher Order Discretizations in Large Eddy Simulation of High Reynolds Number Turbulent Flow in Engineering Applications Numerical Simulations and Robust Predictions of Cloud Cavitation Collapse Scalable Implicit Flow Solver for Realistic Wing Simulations with Flow Control Developing Discontinuous Galerkin Methods for Large Eddy Simulation of Multistage Turbomachinery Scale-Resolving Simulations with SU2 for Wind Engineering Applications Minisymposium Engineering MS06 Innovation in Scientific Applications Enabled by Fine Grained Manycore Architectures and Rec... Room B2 Marie-Christine Sawley Innovation in Scientific Applications Enabled by Fine Grained Manycore Architectures and Reconfigurable Computing The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields Grid: A Data Parallel Structured Cartesian Framework for Lattice QCD Calculations Modernizing Code for the Intel "Knights Landing" Processor: Real World Tales from the IXPUG Trenches FPGA Acceleration for High-Throughput Data Processing in High-Energy Physics Experiments Minisymposium Computer Science & Applied Mathematics, Physics MS07 Scientific and High Performance Computing for Applied Life Sciences and Precision Medicine Villa Ciani, Room 005 Thomas Ashby; Tom Vander Aa Scientific and High Performance Computing for Applied Life Sciences and Precision Medicine Federated Analysis of Genomes for Personalized Healthcare HPC for Inferring Causal Biological Networks Practical Experience with Software for Next-Generation Sequence Analyses in HPC Environment Machine Learning for Chemogenomics on HPC: Progress in the ExCAPE Project Minisymposium Emerging Domains in HPC, Life Sciences ## 3:00pm-3:30pmCoffee Break Foyer General ## 3:30pm-5:30pmAP02 ACM PASC17 Papers Session II Room A Jack Wells Asynchronous Task-Based Parallelization of Algebraic Multigrid Scheduling Finite Difference Approximations for DAG-Modeled Large Scale Applications Pareto Optimal Swimmers Paper Computer Science & Applied Mathematics, Life Sciences MS08 Advances in Numerical Wave Propagation for Earthquakes, Cancer, Water Tanks and Oil (2/2) Room C2-3 Tarje Nissen-Meyer Advances in Numerical Wave Propagation for Earthquakes, Cancer, Water Tanks and Oil (1/2) Waveform Tomography for Breast Cancer Detection with Ultrasound Scalable Wave Propagation in Multiscale Media Based on a Pseudospectral/Spectral-Element Method with Particle Relabeling A Spectral Finite Element Discretisation for Elastodynamics on Unstructured Triangle and Tetrahedral Meshes GeoPC: Composable Solvers for Geophysics on Modern Architectures Minisymposium Solid Earth Dynamics MS09 Computational Models of Tissue Dynamics Villa Ciani, Room 005 Dagmar Iber Computational Models of Tissue Dynamics Phase-Field Based Simulations of Embryonic Branching Morphogenesis Virtual Erythrocyte: Constitutive Relations and Fluidcell Interactions Cell Monolayer Mechanics and Acomys Spine Morphogenesis LBIBCell: A Cell-Based Simulation Framework to Explore the Impact of Cell Mechanics on Tissue Organisation and Growth Minisymposium Computer Science & Applied Mathematics, Life Sciences MS10 Enabling Exascale Fluid Dynamics Simulations Room B2 Niclas Jansson; Erwin Laure Enabling Exascale Fluid Dynamics Simulations Towards Adaptive Meshes for the Spectral Element Code Nek5000 Delivering Performance Through HPC Multilevel Diskless Checksum Checkpoints for Automated Application Recovery Targeting the Spectral/hp Element Method for Exascale Platforms Minisymposium Computer Science & Applied Mathematics, Engineering MS11 Energy-Efficient and Scalable Model Components for Weather and Climate Prediction Room B1 Peter Bauer Energy-Efficient and Scalable Model Components for Weather and Climate Prediction Weather and Climate Dwarfs: Definition, Code Design and Performance The MPDATA Advection Dwarf of the High-Resolution Regional COSMO-EULAG model Multigrid Preconditioning of Elliptic Operators in High-Performance All-Scale Atmospheric Models Parallel-In-Time Integration with PFASST: The Hyperbolic Case Minisymposium Climate & Weather MS12 Fast Numerical Linear Algebra Methods in Isogeometric Analysis Villa Ciani, Room 205 Stefano Serra Capizzano Fast Numerical Linear Algebra Methods in Isogeometric Analysis Symbol Approach in IgA Matrix Analysis: from the Spectral Analysis to the Design of Fast Solvers IGA for MagnetoHydroDynamics (MHD) Problems Optimal and Robust Multigrid for Isogeometric Analysis Spectral Analysis of the 2D Curl-Curl (Stabilized) Operator with Applications to the Related Iterative Solutions Minisymposium Computer Science & Applied Mathematics MS13 Kinetic Simulations on HPC Platforms for Plasma Physics Applications (1/3): Algorithms Room E Stephan Brunner; Katharina Kormann Kinetic Simulations on HPC Platforms for Plasma Physics Applications (3/3): Parallelization and New Hardware A Conservative Exponential Integrator for the Drift-Kinetic Model Time Discretization of a Geometric Electromagnetic Particle-In-Cell Method The Particle-In-Fourier (PIF) Approach Applied to Gyrokinetic Simulations and its Implementation on GPUs InKS, a Programming Model to Decouple Semantics from Optimizations in HPC and its Application to the 6D Semi-Lagrangian Advection Use-Case Minisymposium Computer Science & Applied Mathematics, Physics MS14 Machine Learning Room B3 Michele Ceriotti; Anatole von Lilienfeld Machine Learning Big Data of Materials Science: Critical Role of the Descriptor Discerning Causalities in Protein Function using “Inverse” Machine Learning Mapping Molecular Landscapes, from the Gas Phase to Crystals Minisymposium Chemistry & Materials, Emerging Domains in HPC MS15 Parallel Numerical Linear Algebra Room C1 Matthias Bolten; Thomas Huckle Parallel Numerical Linear Algebra Improving Scalability and Efficiency of Multigrid Methods by Block-Smoothers Iterative Parallel Methods for Deriving ILU-type Preconditioners Efficient Reduction of Generalized hpd Eigenproblems Efficient Transformation of the General Eigenproblem with Symmetric Banded Matrices to a Banded Standard Eigenproblem Minisymposium Computer Science & Applied Mathematics ## 5:30pm-6:00pmCoffee Break Foyer General ## 6:00pm-7:00pmPanel Discussion Room A John Shalf PNL01 Beyond Moore's Law Directing Matter: Toward Atomic-Scale 3D Nanofabrication for Beyond Moore’s Law Devices Opportunities and Challenges in the Area of Quantum Computing and Quantum Simulation Neuromorphic Computing – Achievements, Opportunities and Plans Panel discussion, Panel presentation ## 7:30pm-10:00pmSocial evening event (separate registration required) Ristorante Ciani General | ## Tuesday, June 27th## 9:00am-9:50amPlenary Presentation Room A Thomas Quinn IP03 Unlocking the Mysteries of the Universe with Supercomputers Plenary presentation ## 9:50am-10:30amFlash Poster Session Room A Maria Grazia Giuffreda Flash Poster Session General ## 10:30am-11:00amCoffee Break General ## 11:00am-1:00pmAP03 ACM PASC17 Papers Session III Room A Daniel Jacobson ABCpy: A User-Friendly, Extensible, and Parallel Library for Approximate Bayesian Computation Parallelized Dimensional Decomposition for Large-Scale Dynamic Stochastic Economic Models A Histogram-Free Multicanonical Monte Carlo Algorithm for the Basis Expansion of Density of States Paper Computer Science & Applied Mathematics, Emerging Domains in HPC, Physics MS16 Computing Bulks of Inner Eigenpairs of Large Sparse Matrices: From Applications and Algorith... Room B2 Achim Basermann; Jonas Thies; Gerhard Wellein Interior Eigenvalue and Eigenvalue Density Computations in Quantum Physics Applications Nonlinear Sakurai-Sugiura Method for Electronic Transport Calculation on KNL Cluster Extremely Large Quantum Material Simulations with Novel Linear Algebraic Algorithms and Massively Parallel Supercomputers Rational and Polynomial Filtering for Eigenvalue Problems and the EVSL Project Minisymposium Computer Science & Applied Mathematics, Physics MS17 Exascale Solver for Application-Driven Science (2/2): Multigrid Villa Ciani, Room 205 Markus Huber; Ulrich Rüde Exascale Solver for Application-Driven Science (2/2): Multigrid Novel Applications of Multigrid Type Methods in Uintah Approaches to Exascale Linear Solvers at Scale: Numerical Scalability and Resiliency Inside! Fast and Scalable Multigrid Solver Employing Agglomeration Techniques Multigrid Preconditioners for High Order Finite Element Discretisations Minisymposium Computer Science & Applied Mathematics MS18 Kinetic Simulations on HPC Platforms for Plasma Physics Applications (2/3): Physics Producti... Room E Stephan Brunner; Katharina Kormann Kinetic Simulations on HPC Platforms for Plasma Physics Applications (1/3): Algorithms Computational Challenges Towards Strong Scaling Gyrokinetic Eulerian Codes at Exa-scale Status of the Exascale Computing Project on High-Fidelity Whole Device Modeling of Magnetically Confined Fusion Plasma Gyrokinetic Global Electromagnetic Simulations with ORB5 and GENE. Beyond Electrodynamics with PIConGPU: Performance Portable, Open Multi-Physics HPC Simulations for Laser-Plasma Experiments at the European XFEL Minisymposium Computer Science & Applied Mathematics, Physics MS19 Materials for Energy Room C2-3 Marta Bon; Michele Parrinello Materials for Energy Accelerating Rare Events in Electrochemistry Computational Studies of Perovskite Solar Cell Materials Nature-Inspired Water Splitting for Sustainable Hydrogen Production Ab Initio Molecular Dynamics of Liquids: From CO2 Conversion to Osmotic Energy Conversion Minisymposium Chemistry & Materials, Computer Science & Applied Mathematics MS20 Particle-Based Methods for Simulations in Life Sciences, Fluids and Materials (1/2) Villa Ciani, Room 005 Petros Koumoutsakos; Igor Pivkin Particle-Based Methods for Simulations in Life Sciences, Fluids and Materials (1/2) An Unstructured-Mesh Generator Based on SPH Analogy Smoothed Dissipative Particle Dynamics with Angular Momentum Conservation Hybrid Simulation of Turbulent Wake Vortices with Rain Coarse-Grained Protein Model for Dissipative Particle Dynamics Minisymposium Chemistry & Materials, Computer Science & Applied Mathematics, Life Sciences MS21 Programming Models and Abstractions for Weather and Climate Models: Today and in the Future Room B1 Peter Bauer; Oliver Fuhrer Programming Models and Abstractions for Weather and Climate Models: Today and in the Future The CLAW Compiler: Abstractions for Weather and Climate Models Performance Portable Acceleration of Weather and Climate Dwarfs Performance Portable Dynamical Cores on Irregular Grids Using Domain Specific Languages LFRic and PSyclone: A Domain Specific Language Approach to Atmospheric Models for Exascale Minisymposium Climate & Weather MS22 Quantum Monte Carlo and Many-Body Theory Room B3 Anouar Benali Quantum Monte Carlo and Many-Body Theory Quantum Machine Learning Stochastic Multi-Reference Perturbation Theory High-Performance Computing of Accurate Electronic Structures from Model Space Quantum Monte Carlo Preparing Quantum Monte Carlo for the Exascale New Algorithms in QMCPACK; Science Applications in the Path to Exascale Minisymposium Chemistry & Materials MS23 Virtual Patients, Virtual Doctors, Virtual Hospitals Room C1 Rainald Ehrig; Susanna Röblitz Virtual Patients, Virtual Doctors, Virtual Hospitals HPC within In Silico Clinical Trials: PAEON experience Building Clinical Decision Support Systems (CDSS) in RoR: Lessons from the PAEON Project A Clinical Decision Support System for Hormonal Treatments in Reproductive Endocrinology Integrated Physiology in Modelica: HumMod and Physiomodel Minisymposium Emerging Domains in HPC ## 1:00pm-2:00pmLunch Foyer General ## 2:00pm-4:00pmAP04 ACM PASC17 Papers Session IV Room A Olaf Schenk Fast and Scalable Low-Order Implicit Unstructured Finite-Element Solver for Earth's Crust Deformation Problem Load Balancing and Patch-Based Parallel Adaptive Mesh Refinement for Tsunami Simulation on Heterogeneous Platforms Using Xeon Phi Coprocessors A Scalable Object Store for Meteorological and Climate Data Paper Climate & Weather, Computer Science & Applied Mathematics, Solid Earth Dynamics MS24 Atomistic Simulations of Interfaces; Complex but Deciding Room B1 Yoshitaka Tateyama Atomistic Simulations of Interfaces; Complex but Deciding Searching Stable Interface Structures with Bayesian Optimization Combining Ab Initio Calculations with Electrostatic Models to Describe Defects at Surfaces at Realistic Temperature, Pressure, and Doping Conditions First-Principles Simulation of Electrochemical Reactions at Solid-Liquid Interface Challenges in Electronic Structure Modeling of Battery Interfaces Minisymposium Chemistry & Materials MS25 Computational Challenges in General-Relativistic Matter Simulations Room B3 Bernd Bruegmann; Luciano Rezzolla Computational Challenges in General-Relativistic Matter Simulations Simulating Generic Binary Neutron Star Mergers Entropy-Limited Hydrodynamics: A Novel Approach to Relativistic Hydrodynamics Multi-Messenger Signals from Gravitational Wave Sources Numerical Simulations of the Magnetic Field Amplification in Neutron Stars Minisymposium Physics MS26 Computing Bulks of Inner Eigenpairs of Large Sparse Matrices: From Applications and Algorith... Room B2 Achim Basermann; Jonas Thies; Gerhard Wellein Computing Bulks of Inner Eigenpairs of Large Sparse Matrices: From Applications and Algorithms to Performance and Software Engineering (1/2) Parallel Preconditioned Iterative Solvers on Manycore Architectures Batched Factorization and Inversion Routines for Block-Jacobi Preconditioning on GPUs Software and Performance Engineering for Iterative Eigensolvers An Overview of the Trilinos Project Exascale Strategy: From Algorithms to Software Products Minisymposium Computer Science & Applied Mathematics, Physics MS27 High Performance Computing in Cardiovascular Mechanics Room C2-3 Simone Deparis; Axel Klawonn; Oliver Rheinbach High Performance Computing in Cardiovascular Mechanics Domain-Decomposition-Based Fluid Structure Interaction Methods using Nonlinear Anisotropic Arterial Wall Models A Multiphysics Approach for Early Atherosclerosis Progression An Integrated Electro-Mechano-Fluid Model for Cardiac Simulations Scalable Domain Decomposition Solvers for Cardiac Electro-Mechanical Dynamics Minisymposium Emerging Domains in HPC, Life Sciences MS28 Kinetic Simulations on HPC Platforms for Plasma Physics Applications (3/3): Parallelization... Room E Stephan Brunner; Katharina Kormann; Laurent Villard Kinetic Simulations on HPC Platforms for Plasma Physics Applications (2/3): Physics Production Codes Scalable and Fault-Tolerant Simulations with GENE and the Sparse Grid Combination Technique Two-Species Semi-Lagrangian Simulations for Solving the Vlasov-Poisson System in 2d2v Hybrid OpenMP/MPI Parallelization of the Charge Deposition Step in the Global Gyrokinetic Particle-In-Cell Code ORB5 Prediction of the Node to Node Communication Costs of a New Gyrokinetic Code with Toroidal Domain Minisymposium Computer Science & Applied Mathematics, Physics MS29 Mathematical Methods in Molecular Simulation for Computational Drug Design Room C1 Franziska Erlekam Mathematical Methods in Molecular Simulation for Computational Drug Design Kinetics of Multivalent Bindings Generalized Perron Cluster Analysis for Non-Equilibrium Steady State Systems Markov State Models with Reweighting Applications of Nonnegative Matrix Factorization in Spectroscopy Minisymposium Computer Science & Applied Mathematics, Life Sciences MS30 Particle-Based Methods for Simulations in Life Sciences, Fluids and Materials (2/2) Villa Ciani, Room 005 Petros Koumoutsakos; Igor Pivkin Particle-Based Methods for Simulations in Life Sciences, Fluids and Materials (2/2) Bayesian Uncertainty Quantification and Propagation for Dissipative Particle Dynamics Combined Computational and Experimental Study of Cell Deformation in Microfluidic Devices Adaptive Resolution Simulations Coupling Atomistic to Supramolecular Water Models A Hybrid Smoothed Dissipative Particle Dynamics and Immersed Boundary Method (SDPD-IBM) for Simulation of Red Blood Cells (RBCs) in Flows Minisymposium Chemistry & Materials, Computer Science & Applied Mathematics, Life Sciences MS31 Recent Advances in Resilience for Extreme Scale Computing Villa Ciani, Room 205 Bert Debusschere; Karla Morris; Francesco Rizzi Recent Advances in Resilience for Extreme Scale Computing Resilience in Extreme-Scale Iterative Linear Solvers Scaling and Energy Analysis for a Resilient ULFM-Based PDE Solver Dynamic and Low Overhead Analysis of Memory Vulnerability Inexact Computing and the Interface with Resilience Minisymposium Computer Science & Applied Mathematics, Engineering ## 4:00pm-4:30pmCoffee Break Foyer General ## 4:30pm-5:30pmPanel Discussion Room A Jack Wells PNL02 Sustainable Software Development and Publication Practices in the Computational Sciences Panel discussion, Panel presentation ## 6:00pm-6:50pmPublic Lecture Room A Rolf Krause IP04 The Times They Are a-Changin' - Computational Discovery in the 21st Century Public lecture ## 7:00pm-9:00pmPoster Session & Reception Foyer CHE-04 Mapping and Classifying Molecules from a High-Throughput Structural Database CLI-03 ESCAPE: Accelerating Extreme-Scale Numerical Weather Prediction CLI-04 GridTools: A C++ Library for Computations on Grids CLI-05 High-Performance C++ in Weather Prediction: Challenges, Achievements and Future Models CLI-06 Large Scale Climate Simulations with COSMO CLI-07 Reproducible Climate and Weather Simulations: an Application to the COSMO Model CLI-08 Use of Hybrid Supercomputing Architectures for Numerical Weather Prediction Models EMD-01 Scalable MCMC Algorithm for the Accurate Estimation of Exponential Random Graph Models ENG-01 A Multiscale Model for the Simulation of Sediment Impact Erosion of Metallic Targets ENG-02 GPU-SPHEROS: A GPU-Accelerated Versatile Solver Based on the Finite Volume Particle Method PHY-01 Formation of Solid H2 in the ISM PHY-02 Non-Abelian Fractional Quantum Hall States and Topological Quantum Computation PHY-03 Numerical Method Optimization in Particle-In-Cell Gyrokinetic Plasma Code ORB5 PHY-04 The Linear Polarization of the Solar Continuum Radiation from Numerical Simulations of the Solar Atmosphere General Poster Session & Reception Foyer CHE-02 DBCSR: A Sparse Matrix Multiplication Library for Electronic Structure Codes CHE-01 A Molecular Dynamics Study of the Thermodynamics of Attachment of Saccharides to Halloysite CHE-06 Solvent-Aware Interfaces in Continuum Solvation CHE-05 Soft-Sphere Continuum Solvation in Electronic Structure Calculations CHE-03 First-Principles Study on Interfaces between Sulfide Electrolyte and Oxide Cathode in All-Solid-State Battery Poster Chemistry & Materials Poster Session & Reception Foyer CSM-04 Boundary Element Quadrature Schemes for Multi- and Many-Core Architectures CSM-15 Shifter: Experiences with High-Performance Containers CSM-12 Parallel Immersed Boundary Simulations of Worm-Like Swimmers in the Inertial Flow Regime CSM-10 Open Science with OpenPMD CSM-02 A Resilient ULFM-MPI-Based PDE Solver: Performance Scaling and Energy Analysis CSM-11 Efficient and Portable MPI Support for Approximate Bayesian Computation CSM-01 A Novel and Efficient Compressed Algorithm for Non-Negative Matrix Factorization (NMF) CSM-06 Efficient On-The-Fly Operator Assembly for HPC Finite Element codes CSM-16 Solving Large Scale Quadratic Programming Problems with PERMON CSM-09 Model-Driven Choice of PDE Numerical Solvers CSM-07 Flexible and High-Performance Stencil Codes with GridTools4Py CSM-18 Whole Program Generation for Complex Fluid Flow Solvers CSM-03 AV-Flow: A Software Library for Fluid Structure Interaction Problems Based on Variational Transfer Immersed Boundary Method CSM-14 Pruning Highway Networks CSM-13 Parallelization of Graph Partitioning using Metis and OpenMP CSM-17 Load-Balanced Partition Refinement with the Graph p-Laplacian CSM-08 Fluid Structure Interaction Simulations of the Human Heart CSM-05 Energy Efficient High Performance Computing due to Application Dynamism Poster Computer Science & Applied Mathematics Poster Session & Reception Foyer LS-04 Flow Stability and Transition Past an Aortic Valve Using a Hybrid Multicore/Manycore Massively Parallel Navier-Stokes Solver LS-03 Elucidating the Effect of Polymer Flexibility, Molecular Geometry, and Charge Neutralization on siRNA-Polycation Complexes Free Energy Landscape: A Computational Study LS-05 Focused Diversification of Biomolecules for Drug Discovery by Progress Index-Guided Sampling LS-02 CampaR1: An R Package for Extracting Metastable States from Time Series Data LS-06 Funnel-Metadynamics 2.0: Graphical User Interface and Implementation in Plumed 2 LS-01 Aortic Valve Hemodynamics Using Variational Transfer Immersed Boundary Method Poster Life Sciences | ## Wednesday, June 28th## 9:00am-11:00amMS32 Advanced Computational Methods for Fluid-Structure Interaction Villa Ciani, Room 005 Amanda Randles Advanced Computational Methods for Fluid-Structure Interaction Blood Rheology in Complex Geometries Numerical Simulation of a Compound Capsule in a Constricted Microchannel Cell-Based Blood Flow Simulations, Validations, Rheology, and Transport Phenomena Minisymposium Emerging Domains in HPC, Life Sciences MS33 Building a Sustainable Computing and Data Management Infrastructure for Research in Precisio... Villa Ciani, Room 205 Bernd Rinn; Thomas Wüst Building a Sustainable Computing and Data Management Infrastructure for Research in Precision Medicine Precision Medicine: Paving the way for Responsible Data Access and Governance Leonhard Med: ETH's Answer to the IT Challenges of Personalized Health Research The Swiss Personalized Health Network Data Coordination Center - Enabling Research in Personalized Health by Establishing Interoperability of Health-Related Information From Big Genomic Data to Molecular Insights Minisymposium Computer Science & Applied Mathematics, Emerging Domains in HPC MS34 HPC for Large Optimization Problems From Data Analysis Room B1 Illia Horenko; William Sawyer HPC for Large Optimization Problems From Data Analysis High Performance Implementation of FEM-H1 Approach to Clustering and Denoising of Multidimensional Time Series The Quiet Atmosphere: Data-Driven Ideas for Bridging the Gap Between Observed and Modeled Nocturnal Turbulence. On Memory, Dimension, and Atmospheric Teleconnections Deep Learning Classification of Radio Astronomy Images Minisymposium Computer Science & Applied Mathematics, Emerging Domains in HPC MS35 High-Throughput Computing on Emerging HPC Platforms for Particle Detectors at The Large Hadr... Room B2 Omar Awile; Michael David Sokoloff High-Throughput Computing on Emerging HPC Platforms for Particle Detectors at The Large Hadron Collider (2/2): Simulation and Data Analytics Computing at CERN: Challenges and Opportunities HEP Realtime Analysis: Scaling Beyond Embarrassing Parallel High Performance Computing Meets High Energy Physics Heterogeneous Event Selection at the CMS Experiment Minisymposium Physics MS36 In-Silico Biochemistry: From Quantum Mechanics to Coarse-Grained High-Performance Computing... Room E Daniele Di Marino; Vittorio Limongelli In-Silico Biochemistry: From Quantum Mechanics to Coarse-Grained High-Performance Computing Simulations Computational Challenges in Photobiology and Ultrafast Spectroscopy High-Resolution, Integrative Modeling of Biomolecular Complexes From Fuzzy Data A Comprehensive Description of the Homo and Heterodimerization Mechanism of the Chemokine Receptors CCR5 and CXCR4 Enhanced Sampling Approaches in Molecular Dynamics Simulations Minisymposium Chemistry & Materials, Life Sciences MS37 Linear Algebra and High Performance Computing for Computational Nanoelectronics Room C1 Matthias Bollhöfer Linear Algebra and High Performance Computing for Computational Nanoelectronics Numerical Linear Algebra Techniques for Accelerating Electronic Structure Calculations Scalable Parallel Sparse Matrix Computations Densities of States: Algorithms and Applications in Linear Algebra Scalable Algorithms for Real-Space and Real-Time First-Principle Calculations Minisymposium Computer Science & Applied Mathematics, Engineering MS38 Modeling and Simulations of Active Matter Room C2-3 Alexander Alexeev Modeling and Simulations of Active Matter Collective Motion of Gel-Actuated Micro-Swimmers Equilibrium Physics Breakdown Reveals the Active Nature of Red Blood Cell Flickering Prediction of Salt-Responsive Behavior of Polyelectrolyte Micelles and Gels Plastic Attraction and Other Strange Phenomena in Active Matter Minisymposium Engineering, Physics MS39 Numerical Methods for Astrophysical Disks Simulations Room A Lucio Mayer; Clement Surville; Romain Teyssier Numerical Methods for Astrophysical Disks Simulations The Code RoSSBi: A Multi-Fluid Method for Dust Dynamics in Protoplanetary Disks A Restrictive Refinement Strategy for PPM Applied to Disk Simulations Hydro-Dynamic Stability of Radially and Vertically Stratified Disks High Order Numerical Schemes for Computational Fluid Dynamics in Astrophysics Minisymposium Physics MS40 Recent Advances in Fault-Tolerant, Asynchronous and Communication-Avoiding Algorithms (1/2) Room B3 Dominik Goeddeke; Laura Grigori; Michael Heroux Recent Advances in Fault-Tolerant, Asynchronous and Communication-Avoiding Algorithms (1/2) Resilient Constructs for Parallel Applications Fault Detection and Mitigation for Multigrid Solvers Urgency and Progress in Application Level Fault Tolerance Resilience Enhancement Using Discrete A Priori Bounds for the Detection of Faulty PDE Solutions Minisymposium Computer Science & Applied Mathematics ## 11:00am-11:30amCoffee Break Foyer General ## 11:30am-12:30pmCSCS Update Room A General ## 12:30pm-1:30pmLunch Foyer General ## 1:30pm-3:30pmFirst FoMICS Student Prize in Computational Science and Engineering Room C2-3 Rolf Krause First FoMICS Student Prize in Computational Science and Engineering Minisymposium MS41 Advanced Computational Methods for Studying Human Hemodynamics Villa Ciani, Room 005 Amanda Randles Advanced Computational Methods for Studying Human Hemodynamics Measuring the Ankle-Brachial Index with Massively Parallel Simulations Performance Analysis of Parallel Lattice Boltzmann Methods on Complex Domains Numerical Lab-On-a-Chip: High-Throughput Simulation and Optimization of Microfluidic Devices Fully Coupled Fluid-Electro-Mechanical Cardiac Problems Minisymposium Emerging Domains in HPC, Life Sciences MS42 Earth System Modeling: HPC Bringing Together Weather and Climate Prediction Room A Joachim Biercamp Earth System Modeling: HPC Bringing Together Weather and Climate Prediction ESiWACE: The Center of Excellence in Simulation of Climate and Weather in Europe High Resolution Simulations with the Weather Forecast Model ICON: Teaming Up Modeling and Measuring Communities in Climate and Weather Research IS-ENES Coupling Technology Benchmarks How to Escape from the Data Avalanche of High-Resolution Climate Models? Minisymposium Climate & Weather MS43 High-Throughput Computing on Emerging HPC Platforms for Particle Detectors at The Large Hadr... Room B2 Omar Awile; Sergei Gleyzer High-Throughput Computing on Emerging HPC Platforms for Particle Detectors at The Large Hadron Collider (1/2): Online Computing GeantV: Designing the Future of Particle Transport Simulation for HEP Stitched the Multi-Threaded CMS Framework: Strategy and Performance on HPC Platforms Minisymposium Physics MS44 Modeling, Computational Methods and Applications of Fluorescence-Mediated Tomography Villa Ciani, Room 205 Martin Frank Modeling, Computational Methods and Applications of Fluorescence-Mediated Tomography Fluorescence-Mediated Tomography in Pharmacology Research Improving Resolution and Sensitivity of Fluorescence-Mediated Tomography using GPU-Accelerated Image Reconstruction Accelerated Image Reconstruction Algorithms in Fluorescence Optical Tomography On Inexact Geometry Treatment in Fluorescence Molecular Tomography Minisymposium Emerging Domains in HPC, Life Sciences MS45 Recent Advances in Fault-Tolerant, Asynchronous and Communication-Avoiding Algorithms (2/2) Room B3 Dominik Goeddeke; Laura Grigori; Michael Heroux Recent Advances in Fault-Tolerant, Asynchronous and Communication-Avoiding Algorithms (2/2) Fault-Tolerant Parallel-In-Time Integration with PFASST Reducing Data Movement by Exploiting Computation Dependencies Fault Tolerance with High Performance for Matrix Multiplication Enlarged Krylov Subspace Methods for Reducing Communication Minisymposium Computer Science & Applied Mathematics MS46 Still Toward First-Principles Simulations on Exascale Supercomputers Room B1 Yoshitaka Tateyama Still Toward First-Principles Simulations on Exascale Supercomputers Large Scale Electronic Structure Calculations with CP2K NTChem: A High-performance Software Package for Quantum Chemistry Simulation Large-Scale Static and Dynamic Density-Functional Calculations in a Real-Space Scheme: New Physical Properties of Two-Dimensional Systems BigDFT: Accurate and Efficient Density Functional Calculations on Peta Scale Computers Minisymposium Chemistry & Materials MS47 Updating the Lagrangian-Eulerian Debate Room E Paul R. Woodward Updating the Lagrangian-Eulerian Debate Using Constrained, High-Order Subgrid Structure to Address Interaction of Turbulence with Unstable Multi-Fluid Interfaces in Uniform-Grid Eulerian Simulations Smooth Particle Hydrodynamics: Methods and Astrophysical Applications Arbitrary Lagrangian-Eulerian Hydrodynamics: Recent Development and Test Problems Minisymposium Computer Science & Applied Mathematics, Physics ## 3:30pm-4:00pmCoffee Break Foyer General ## 4:00pm-4:50pmPlenary Presentation Room A Thomas Schulthess IP05 Towards Quantum High Performance Computing Plenary presentation ## 4:50pm-5:00pmAward Ceremony Room A General ## 5:00pm-5:10pmClosing Session Room A General |