Webinar: Performance Tuning and Optimization of GROMACS 1


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This is the second webinar in the new educational series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for novel users and much more.

The webinars include an audience Q&A session during which attendees can ask questions and make suggestions. They are a great opportunity to interact with the main code developers.

Next webinar in the series will be:

Webinar: “Performance Tuning and Optimization of GROMACS”
Presenter: Mark Abraham
Date: Wednesday, May 11, 2016
Time: 16:00-17:00 CET (Central European Time)

Registration: Free – register online at https://attendee.gotowebinar.com/register/2048186027704998147. After registering, you will receive a confirmation email containing information about joining the webinar.

Performance Tuning and Optimization of GROMACS

Mark Abraham

KTH Royal Institute of Technology, Sweden

mark.j.abraham@gmail.com

Want to know more about how to get the best value from your simulation settings and hardware for GROMACS performance? This webinar will provide a quick overview of GROMACS internals and how that affects how fast your simulation runs. A few straightforward considerations can often improve your time-to-science. We’ll cover the use of GPUs and CPUs, in a single node and in parallel, including the gmx tune_pme optimization tool. Tips for benchmarking with GROMACS will also be provided.
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