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.
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.
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