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Python-Based Quantum Chemistry Calculations with GPU Acceleration

Xiaojie Wu, Qiming Sun, Zhichen Pu, Tianze Zheng, Wenzhi Ma, Wen Yan, Xia Yu, Zhengxiao Wu, Mian Huo, Xiang Li, Weiluo Ren, Sheng Gong, Yumin Zhang, Weihao Gao

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Tags: Chemical Physics, Chemistry, Computational Physics, CUDA, nVidia, nVidia A100, Package, Python, Quantum Physics

April 21, 2024 by hgpu

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo Perez-Lemus, Riccardo Alessandri, Siva Dasetty, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Trung Nguyen, John Parker, Andrew L. Ferguson, Juan J. de Pablo

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Tags: Biology, Chemistry, Computational Physics, CUDA, Molecular dynamics, nVidia, Package, Physics, Python, Tesla V100

January 22, 2023 by hgpu

SciAI4Industry – Solving PDEs for industry-scale problems with deep learning

Philipp A. Witte, Russell J. Hewett, Kumar Saurabh, AmirHossein Sojoodi, Ranveer Chandra

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Tags: AI, Cloud, Computational Physics, Computer science, Deep learning, Differential equations, Neural networks, nVidia, nVidia A100, nVidia DGX-A100, Partial differential equations, PDEs

November 27, 2022 by hgpu

Parallel time integration using Batched BLAS (Basic Linear Algebra Subprograms) routines

Konstantin Herb, Pol Welter

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Tags: BLAS, Computational Physics, Computer science, CUDA, Numerical Analysis, nVidia, Package, Tesla V100

August 22, 2021 by hgpu

Lettuce: PyTorch-based Lattice Boltzmann Framework

Mario Christopher Bedrunka, Dominik Wilde, Martin Kliemank, Dirk Reith, Holger Foysi, Andreas Krämer

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Tags: Algorithms, Computational Physics, CUDA, Deep learning, Fluid dynamics, Lattice Boltzmann model, Machine learning, nVidia, nVidia GeForce RTX 2070, Package, Physics, Tesla V100

June 27, 2021 by hgpu

BASEMENT v3: a modular freeware for river process modelling over multiple computational backends

Davide Vanzo, Samuel Peter, Lukas Vonwiller, Matthias Buergler, Manuel Weberndorfer, Annunziato Siviglia, Daniel Conde, David F. Vetsch

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Tags: cfd, Computational Physics, CUDA, Fluid dynamics, nVidia, nVidia GeForce GTX 1050 Ti, nVidia GeForce GTX 1080 Ti, Package, Tesla P100

February 28, 2021 by hgpu

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal

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Tags: Biophysics, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia DGX-A100, OpenACC, Package, Physics, Tesla V100

November 8, 2020 by hgpu

Cross-platform programming model for many-core lattice Boltzmann simulations

Jonas Latt, Christophe Coreixas, Joël Beny

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Tags: Algorithms, cfd, Computational Physics, CUDA, Fluid dynamics, Heterogeneous systems, Lattice Boltzmann model, nVidia, nVidia GeForce GTX 1080, nVidia GeForce RTX 2080, Physics

October 25, 2020 by hgpu

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Jiduan Liu, Lin Lin, Roberto Car, Weinan E, Linfeng Zhang

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Tags: Computational Physics, CUDA, HPC, Machine learning, Mixed precision, Molecular dynamics, Molecular simulation, MPI, nVidia, OpenMP, Physics, Tesla V100

May 10, 2020 by hgpu

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Denghui Lu, Han Wang, Mohan Chen, Jiduan Liu, Lin Lin, Roberto Car, Weinan E, Weile Jia, Linfeng Zhang

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Tags: Computational Physics, CUDA, Heterogeneous systems, Molecular dynamics, Neural networks, nVidia, Package, Physics, Python, Tesla V100

May 3, 2020 by hgpu

Understanding GPU-Based Lossy Compression for Extreme-Scale Cosmological Simulations

Sian Jin, Pascal Grosset, Christopher M. Biwer, Jesus Pulido, Jiannan Tian, Dingwen Tao, James Ahrens

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Tags: Astrophysics, Compression, Computational Physics, Cosmology, CUDA, Instrumentation and Methods for Astrophysics, nVidia, nVidia GeForce GTX 1080 Ti, nVidia GeForce GTX Titan V, nVidia GeForce RTX 2080 Ti, nVidia Quadro P 6000, Package, Physics, Tesla K80, Tesla P100, Tesla V100

April 5, 2020 by hgpu

Inline Vector Compression for Computational Physics

Will Trojak, Freddie Witherden

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Tags: Compression, Computational Physics, Computer science, CUDA, nVidia, nVidia GeForce GTX Titan V, Package, Physics, Tesla V100

March 8, 2020 by hgpu

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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