Electrostatic potential

Jorge Frances Monllor, Sergio Bleda Perez, Sergi Gallego Rico, Cristian Neipp Lopez, Andres Marquez Ruiz, Inmaculada Pascual Villalobos, Augusto Belendez Vazquez

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Tags: CUDA, Electrodynamics, Electrostatic potential, Electrostatics, FDTD, FEM, Finite element method, Finite-difference time-domain, nVidia, nVidia GeForce GTX 470

December 13, 2011 by hgpu

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Narayan Ganesan, Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, Michela Taufer

Tags: Algorithms, Chemistry, Computational chemistry, Electrostatic potential, Electrostatics, Molecular dynamics

August 8, 2011 by hgpu

Towards accelerating molecular modeling via multi-scale approximation on a GPU

M. Daga, Wu-chun Feng, T. Scogland

Tags: Algorithms, Biomolecules, Electrostatic potential, Medicine, Molecular modeling

May 5, 2011 by hgpu

Accelerating molecular modeling applications with graphics processors

John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, Klaus Schulten

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Tags: Chemistry, Computational chemistry, CUDA, Electrostatic potential, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 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_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

See all packages

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high performance computing on graphics processing units: hgpu.org

Scalable Multi-GPU Simulation of Long-Range Molecular Dynamics

A combined MPI-CUDA parallel solution of linear and nonlinear Poisson-Boltzmann equation

Parallel computing system for the efficient calculation of molecular similarity based on negative electrostatic potential

Development of an unified FDTD-FEM library for electromagnetic analysis with CPU and GPU computing

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Towards accelerating molecular modeling via multi-scale approximation on a GPU

Accelerating molecular modeling applications with graphics processors

Recent source codes

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

GPU plugin for PySCF

QArray

Celerity: High-level C++ for Accelerator Clusters