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Read this article at https://www.pugetsystems.com/guides/2330
Dr Donald Kinghorn (Scientific Computing Advisor)

Molecular Dynamics Benchmarks GPU Roundup GROMACS NAMD2 NAMD 3alpha on 12 GPUs

Written on May 9, 2022 by Dr Donald Kinghorn

We have a new collection of GPU accelerated Molecular Dynamics benchmark packages put together for GROMACS, NAMD 2, and NAMD 3-alpha10. (The benchmark packages will be available to the public soon.) In this post we present results for, - 3 applications: GROMACS, NAND 2 and NAMD 3alpha10, - 8 MD simulations, - 12 different NVIDIA GPUs, - 96 total results.

Read this article at https://www.pugetsystems.com/guides/577
Dr Donald Kinghorn (Scientific Computing Advisor)

Install CUDA and PGI Accelerator with OpenACC

Written on June 27, 2014 by Dr Donald Kinghorn

I'm going to walk you through a basic install and configuration for a development system to do CUDA and OpenACC GPU programming. This is not a detailed howto but if you have some linux admin skills it will be a reasonable guide to get you started. We'll do a basic NVIDIA GPU programming setup including CentOS 6.5, CUDA development environment and a PGI compiler setup with OpenACC. The most interesting part may be the OpenACC setup. OpenACC is a relatively new option for GPU programming and allows for a directive (pragma) based coding model.