Workshop Program

2019 Workshop on Recent Developments in Electronic Structure

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Tutorial at ES2019 on open-source RMG version 3.2 electronic structure code

Icon for RMG on SourceforgeThere will be an optional tutorial on the Real Space Multigrid (RMG) version 3.2 code at ES2019 on Monday evening, May 20, 2019, starting at 5:40 pm. The location is not yet set, but will probably be held in Loomis Lab, which situated between NCSA and the Hendrick House. The tutorial group will meet in the NCSA Lobby at 5:35 pm and walk together to the tutorial location.

The tutorial will consist of short presentations and a hands-on session. Attendees will be able to test RMG on their laptops and on remote GPU-enabled workstations, as well as receive installation help on their own systems.

Free pizza, salad, and beverages will be provided for dinner. To participate, please let us know that you will be attending (Emil Briggs elbriggs AT ncsu DOT edu), so that we order an appropriate amount.

The tutorial will be presented by Jerry Bernholc, Emil Briggs and Wenchang Lu (North Carolina State University).

Details about RMG

RMG is an open-source real-space DFT-based electronic structure code. Designed for scalability, it has been run successfully on systems with thousands of GPU nodes and hundreds of thousands of CPU cores, reaching multi-petaflops performance. An extensive default set of pseudopotentials, both norm-conserving and ultrasoft, is built-in. RMG is highly portable and runs on Linux/UNIX, Windows and Mac OS X workstations and desktops, as well as supercomputers. It was part of NSF’s Sustained Petascale Performance benchmarks, which are being used to help select NSF’s future "Leadership Class" supercomputers. Advanced functionalities are provided through interfaces to other codes and code modules. An upcoming release will include non-equilibrium Green's function module for self-consistent calculations of ballistic transport, and the tutorial will include an introduction to this module and a demonstration of its capabilities. The NEGF module scales linearly with the number of atoms and can handle tens of thousands of atoms. It can run on both multicore CPU and multi-GPU architectures.

Version 3.2 of RMG is a point release which includes performance and portability enhancements that improve its usability across a wide assortment of computer platforms. Enhancements to this release include improvements to the build system, bug fixes, additional support for Cuda managed memory (P100 class or later hardware required), and improvements to the coalesced grid mode that greatly improves strong scaling on large machines. RMG adapts easily to new and emerging architectures and has been ported to the new Summit supercomputer at ORNL. Summit consists of 4,600 IBM-NVIDIA nodes, each with 2 IBM 22-core processors and 6 Volta V100 GPUs. Both the main and NEGF modules achieve excellent performance and scalability.

RMG is available for download from www.rmgdft.org. Documentation, wiki, user forums, installation and getting started support are also provided. For the Cray systems, a portal for RMG has been established at http://bluewaters.ncsa.illinois.edu/rmg. Similar portals will be created for other major supercomputer sites and architectures.

Last updated on Friday, 19-Apr-2019 22:37:30 CDT

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