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Bio-molecular Simulations on Future Computing Architectures

Join us for a workshop exploring bio-molecular simulations on upcoming computing architectures. Learn about significant changes in hardware, exascale computing, and the concept of hardware-software "Co-Design." Engage with experts in the field and discuss the future of scientific computing.

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Bio-molecular Simulations on Future Computing Architectures

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  1. Welcome to Workshop on Bio-molecular Simulations on Future Computing Architectures Arthur Barney Mccabe, ORNL Organizing Committee: Kennie Merz (Florida), Qiang Cui (Wisconsin), Paul Crozier (SNL), Pratul Agarwal (ORNL) Sadaf Alam (Swiss National Supercomputing Centre), Adrian Roitberg (University of Florida), Ross Walker (University of California, San Diego) Organized in association with: NCCS, NICS Funding Support: NIH/NIGMS (R21GM083946 )

  2. Today, ORNL is DOE’s largest scienceand energy laboratory • $1.3B budget • 4,350 employees • 3,900 researchguests annually • $350 million investedin modernization • World’s most powerful open scientific computing facility • Nation’s largest concentrationof open source materials research • Nation’s most diverse energy portfolio • Operating the world’s most intense pulsed neutron source • Managing the billion-dollar U.S. ITER project

  3. Leading the developmentof ultrascale scientific computing • Leadership Computing Facility: • World’s most powerful open scientific computing facility • Jaguar XT5 operating at 1.75 petaflops (#1 on Top500) • Exascale system by the end of the next decade • Focus on computationally intensive projects of large scale and high scientific impact • Addressing key science and technology issues • Climate • Fusion • Materials • Bioenergy • NICS: • Kraken XT5 1.02 petaflops (#4 on Top500) The world’s most powerful system for open science 3 Managed by UT-Battellefor the Department of Energy

  4. Motivation for this workshop

  5. Motivation: • Computer hardware is changing • Significant architecture changes are expected in future • Exascale: Concurrency, Power and Resiliency • Heterogeneous: GPUs, FGPAs • How will scientific computing adjust? • Is the burden on the hardware designers or vendors? • Or on the scientific community • The concept of hardware-software “Co-Design” • Discussions between: • Hardware vendors, software developers and end-users

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