Dear all,
We are delighted that Paul Graham and Alan Gray from Nvida are going to give a CCPBioSim seminar on GPUs for biomolecular researchers. This talk will help you to understand why GPUs are so great for biomolecular simulation and will provide practical advice (particularly for GROMACS users) to help you get the most from them. Paul and Alan are very keen to answer all your GPU questions (however simple!) so there will be time for discussion at the end of the talk. The talk will take place on Wednesday 10 March 2021 at 2pm UK time. The registration link for the talk can be found here (deadline 8 March 2021): https://cvent.me/BQMg0a And here are the title and abstract: Title: GPUs for biomolecular researchers: an overview of accelerated computing, plus a deep dive into GROMACS on GPU Speakers: Paul Graham, Senior Solutions Architect; Alan Gray, Senior Developer Technology Engineer Abstract: Graphics processing units (GPUs) have now become an essential tool in the researcher’s toolbox, reducing time to insight for traditional simulations, but also enabling new approaches to science via the application of artificial intelligence. In the first part of this talk will cover the basics of GPU architecture, in particular some of the features of modern GPUs which make them suited for HPC simulation and deep learning. Some of the accelerated applications and frameworks for researchers to easily exploit the hardware will be introduced. For those wishing to develop their own applications, some of the different ways for programming for GPUs will be covered, including recent advancements using standard ISO C++ and ISO Fortran directly. An overview of resources available to academics to assist in making the best use of GPUs will conclude this section. The second part will focus on GROMACS, describing the large performance improvements available in recent versions, for both single and multi-GPU runs, through a long term collaboration between NVIDIA and the core GROMACS developers. Future directions will also be discussed. More information on this is available in the blog article Creating Faster Molecular Dynamics Simulations with GROMACS 2020<https://developer.nvidia.com/blog/creating-faster-molecular-dynamics-simulations-with-gromacs-2020/>. We look forward to seeing you at the seminar, and please do bring your questions along! Sarah F and Sarah H, CCPBioSim. This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should notify the sender immediately and delete this email from your system. UK Research and Innovation (UKRI) has taken every reasonable precaution to minimise risk of this email or any attachments containing viruses or malware but the recipient should carry out its own virus and malware checks before opening the attachments. UKRI does not accept any liability for any losses or damages which the recipient may sustain due to presence of any viruses. Opinions, conclusions or other information in this message and attachments that are not related directly to UKRI business are solely those of the author and do not represent the views of UKRI. ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
