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GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Josh V. Vermaas, Rupesh Agarwal, Jeff Larkin, Duncan Poole, Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, Oscar Hernandez, Jeremy C. Smith, Ada Sedova

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Tags: Biology, Biomolecules, Computational biology, CUDA, molecular docking, nVidia, nVidia DGX-2, nVidia GeForce RTX 2080 Ti, OpenCL, supercomputer, Tesla V100

July 12, 2020 by hgpu

Performance optimizations for scalable CFD applications on hybrid CPU+MIC heterogeneous computing system with millions of cores

Yong-Xian Wang, Li-Lun Zhang, Wei Liu, Xing-Hua Cheng, Yu Zhuang, Anthony T. Chronopoulos

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Tags: cfd, Computer science, CUDA, Fluid dynamics, Heterogeneous systems, MPI, nVidia, OpenMP, Performance, supercomputer, Tesla M2050, Xeon Phi

October 31, 2017 by hgpu

Accelerating Electron Tomography Reconstruction Algorithm ICON Using the Intel Xeon Phi Coprocessor on Tianhe-2 Supercomputer

Zihao Wang, Yu Chen, Jingrong Zhang, Lun Li, Xiaohua Wan, Zhiyong Liu, Fei Sun, Fa Zhang

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Tags: intel mic, Intel Xeon Phi, NUFFT, supercomputer, Tianhe-2

September 28, 2017 by holy

A Survey of Software Techniques for Using Non-Volatile Memories for Storage and Main Memory Systems

Sparsh Mittal and Jeffrey S. Vetter

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Tags: cpu, flash, high performance computing, Memory, non-volatile memory, storage, supercomputer

June 3, 2015 by sparsh0mittal

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

SimSYCL: A SYCL Implementation Targeting Development, Debugging, Simulation and Conformance

GPU plugin for PySCF

Python-Based Quantum Chemistry Calculations with GPU Acceleration

QArray

QArray: a GPU-accelerated constant capacitance model simulator for large quantum dot arrays

Celerity: High-level C++ for Accelerator Clusters

Balancing Tracking Granularity and Parallelism in Many-Task Systems: The Horizons Approach

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

gpu_tracker: Python package for tracking and profiling GPU utilization in both desktop and high-performance computing environments

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

94% on CIFAR-10 in 3.29 Seconds on a Single GPU

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

LOOPer: A Learned Automatic Code Optimizer For Polyhedral Compilers

OpenMC Monte Carlo Code

Performance Portable Monte Carlo Particle Transport on Intel, NVIDIA, and AMD GPUs

Polygeist: C/C++ frontend for MLIR

Retargeting and Respecializing GPU Workloads for Performance Portability

Parallel Gaussian process with kernel approximation in CUDA

Parallel Gaussian process with kernel approximation in CUDA

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