[gmx-users] Install Accelerated GROMACS and Run Simulations 3x Faster on GPUs

Mark Berger mberger at nvidia.com
Wed Sep 14 00:27:06 CEST 2016

Hello GROMACS users,

We have worked with the GROMACS development team to put step-by-step instructions on how to install and run GROMACS jobs on GPUs so as to make things as easy to use as possible.

Now, If you haven't before, you can take advantage of GPUs and run GROMACS jobs up to 3X* faster compared to CPU-only systems.

Visit the NVIDIA GROMACS page for installation information, running models on GPUs, and performance benchmarks. Link: http://www.nvidia.com/object/gromacs

Mark Berger
(650) 208-5281

* Dual Intel E5-2698 v3, Tesla K80/M40 per node. Water 768k dataset.

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