Nvidia GPUs Now Give [email protected] a Major Boost

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For those of you out there who are folding for a cure, there is great news coming from [email protected] and Nvidia. According to the article below Nvidia graphics cards are now CUDA enabled to help crunch the numbers faster. Based on the open-source OpenMMToolkit GPU projects using CUDA-enabled cores (core22) could now boost speeds by 15-30% on Kepler and later Nvidia GPUs. These improvements were made possible because of Nvidia’s engineers as well as the many BETA testers including OCF member HayesK. Here is the article as written by author John Chodera of [email protected]


September 28, 2020

CUDA support comes to [email protected] to give NVIDIA GPUs big boosts in speed, and you don’t have to do anything to activate it!

GPU Folders make up a huge fraction of the number-crunching power power of [email protected], enabling us to help projects like the COVID Moonshot open science drug discovery project evaluate thousands of molecules per week in their quest to produce a new low-cost patent-free therapy for COVID-19.

The COVID Moonshot (@covid_moonshot) is using the number-crunching power of [email protected] to evaluate thousands of molecules per week, synthesizing hundreds of these molecules in their quest to develop a patent-free drug for COVID-19 that could be taken as a simple 2x/day pill.

As of today, your folding GPUs just got a big powerup! Thanks to NVIDIA engineers, our [email protected] GPU cores—based on the open source OpenMM toolkit—are now CUDA-enabled, allowing you to run GPU projects significantly faster. Typical GPUs will see 15-30% speedups on most [email protected] projects, drastically increasing both science throughput and points per day (PPD) these GPUs will generate.

GPU speedups for CUDA-enabled [email protected] core22 on typical [email protected] projects range from 15-30% for most GPUs with some GPUs seeing even larger benefits.

Even more exciting is that the COVID Moonshot Sprints—which use special OpenMM features to estimate how tightly potential therapeutics will inhibit the SARS-CoV-2 main viral protease—can see speedups up to 50-100% on many GPUs, helping us enormously accelerate our progress toward a cure. You can follow Moonshot’s progress on Twitter.

GPU speedups for CUDA-enabled [email protected] core22 on COVID Moonshot projects—which use special features of OpenMM to help identify promising therapeutics—range from 50-400%!

To see these speed boosts, you won’t have to do anything—the new 0.0.13 release of core22 will automatically roll out over the next few days on many projects, automatically downloading the CUDA-enabled version of the core and CUDA runtime compiler libraries needed to accelerate our code. If you have an NVIDIA GPU, your client logs will show that the 0.0.13 core will attempt to launch the faster CUDA version.

[email protected] core22 0.0.13 performance benchmark for the largest system ever simulated on [email protected]—the SARS-CoV-2 spike protein (448,584 atoms)—with PME electrostatics and 2 fs timestep.
[email protected] core22 0.0.13 performance benchmark (higher ns/day is more science per day!) for a small system—the DHFR benchmark (23,558 atoms)—with PME electrostatics and 4 fs timesteps using a BAOAB Langevin integrator.

To get the most performance out of the new CUDA-enabled core, be sure to update your NVIDIA drivers! There’s no need to install the CUDA Toolkit.

While core22 0.0.13 should automatically enable CUDA support for Kepler and later NVIDIA GPU architectures, if you encounter any issues, please see the Folding Forum for help in troubleshooting. Both [email protected] team members and community volunteers can provide help debug any issues.

Besides CUDA support, core22 0.0.13 includes a number of bugfixes and new science features, as well as more useful information displayed in the logs.

We’re incredibly grateful to all those that contributed to development of the latest version of the [email protected] GPU core, especially:

  • Peter Eastman, lead OpenMM developer (Stanford)
  • Joseph Coffland, lead [email protected] developer (Cauldron Development)
  • Adam Beberg, Principal Architect, Distributed Systems (NVIDIA) and original co-creator of [email protected] nearly 21 years ago!

We’d like to send special thanks to Jensen Huang and everyone at NVIDIA for their incredible support for [email protected], which was recently featured in the recent NVIDIA GeForce RTX 30 Series launch event:

In addition, we couldn’t have brought you these improvements without the incredible effort of all of the [email protected] volunteers who helped us test many builds, especially PantherXAnand BhatJesse_VbrucetoTOWdavidcotonmwroggenbuckartoar_11rhavernhayeskmuziqazZach Hillard_r2w_benbollix47joe_hThWuensche, and everyone else who tested the core and provided feedback.

-John Nester (Blaylock)

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