The development of a new methodology, known as Accurate NeurAl networK engINe for Molecular Energies (ANAKIN-ME, or ANI for short), is able, it is claimed, to describe the forces in molecules as accurately as density functional theory (DFT), but hundreds of thousands of times faster. This combination of speed and accuracy could allow researchers to tackle problems that were previously impossible, leading to breakthroughs in the arenas of drug discovery and materials science. Details of the method by J. S. Smith O. Isayev and A. E. Roitberg built on earlier work of Michele Parrinello are available in a 2017 publication entitled “ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost” arXiv:1610.08935v4 .
The methodology has been ported to NVIDIA, and will be the subject of a webinar hosted by NVIDIA, University of Florida, University of North Carolina, on 20 September 2017 from 10am-11am PST . Sign up for the webinar here.
E-CAM strongly recommends software developers interested in HPC to attend the webinar series on Best Practices for HPC organized by the IDEAS project in collaboration with the DOE/ASCR computing facilities (ALCF, NERSC, and OLCF), and the Exascale Computing Project (ECP).
Information on the webinars programme available here.
An event to bring together the quantum information and HPC communities to discuss their specific expertise and outline the bridges that will eventually identify: (1) the future role of quantum technologies in scientific fields where HPC is currently dominant; (2) the use of existing HPC platforms to demonstrate the potentialities of future quantum technologies to simulate materials and biological systems.
E-CAM WP leader Sara Bonella and the industrial partner from IBM, Ivano Tavernelli, are co-organizers of this event.
For more information on this workshops that will take place in ETH Zurich 22-24 August 2017 see here.
The ETP4HPC initiative is inviting the industrial HPC users to a attend a workshop in June 22, Frankfurt, to discuss their needs and expectations regarding the potential use of Extreme Scale Demonstrators’ (EsDs).
Take a look at our new front page: check out our upcoming events; latest news; stories; learn more about some of our software developments; among many others interesting topics. We look forward to your visit!
In our fifth newsletter, we highlight the programme of events 2017, and present the profiles of the new Project Technical Manager, Ignacio Pagonabarraga, and the Project Coordinator, Ana Catarina Mendonça. We describe the nature of the E-CAM extended software development workshops and the outputs from these events in 2016, and present a report from the E-CAM second General Assembly. A summary of the deliverables due during period covered by the Newsletter is also presented. An opinion piece by Prof. David Ceperley poses the question “Does our simulation community need EXASCALE?”, and offers his perspective.