SDSC Researchers Publish Book on Using GPU Accelerators for Nanosciences

May 3, 2016

May 3 — Two researchers with the San Diego Supercomputer Center (SDSC) at the University of California San Diego are editors of a just-published book that explores the latest developments in electronic structure calculations on modern computer hardware and explains how graphics processing units (GPUs) can be efficiently exploited to perform such calculations more rapidly than previously possible.

SDSC Nano BookThe book, entitled “Electronic Structure Calculations on Graphics Processing Units – From Quantum Chemistry to Condensed Matter Physics” is co-edited by Ross Walker, an associate research professor with SDSC and adjunct associate professor in UC San Diego’s Department of Chemistry and Biochemistry; and Andreas Goetz, a computational scientist with SDSC and co-director of the NVIDIA GPU Education Center at SDSC.

Walker and Goetz, who authored three of the 14 chapters, introduce readers to GPU programming concepts and the essential background on electronic structure theory while the remaining chapters provide the latest examples of code developments and applications for the most widely used electronic structure methods. Electronic structure calculations are used in fields as diverse as chemistry, molecular biology, and materials science, while GPUs, originally designed for video games, are now used across a wide range of science domains to solve computationally intensive tasks very efficiently.

“Everything that surrounds us is made of atoms and electrons, from the smallest molecules to extended materials and all living matter,” said Walker, who also directs the Walker Molecular Dynamics Lab at SDSC and the GPU Education Center. “The electrons are the ‘glue’ that keeps the atoms in molecules and materials together and determines their properties.”

Understanding the electronic structure of molecules and materials is of fundamental importance because it permits scientists to better understand the behavior of matter at the nanoscale while allowing for the design of improved materials, drugs, and other key chemicals. Since electrons are very small elementary particles that move according to the laws of quantum mechanics, this requires solving the electronic Schrödinger equation.

“It is truly fascinating that we can use the laws of quantum mechanics to understand what the electrons in molecules and materials are really doing,” said Goetz. “Electronic structure calculations are used in a wide range of applications, for instance to understand chemical reactions in enzymes or catalysts, for computational drug design, or to design materials for high-efficiency photovoltaic cells.”

Because analytical solutions to the Schrödinger equation are not known for many-electron systems, one has to resort to numerical approximations. “The major challenge is the complexity and numerical intensity of these calculations,” added Goetz. “They require significant amounts of computational resources.”

This is where GPUs, massively parallel processors with hundreds to thousands of processing units, come in. “Over the last few years there has been a tremendous growth in numerical simulations that make use of GPUs, spanning all fields of science,” said Walker. “Originally designed for specialized graphics applications and visualizations, GPUs are now ubiquitous in mainstream computing platforms and many of the most powerful supercomputers.”

“We are grateful for all the excellent contributions from leading scientists in the field,” said Walker and Goetz. “We hope that our readers will find the book an engaging and useful reference.”

The book went on sale in Europe on March 21st and is available in the U.S. starting this month.

R. C. Walker and A. W. Götz, Editors, “Electronic Structure Calculations on Graphics Processing Units – From Quantum Chemistry to Condensed Matter Physics”. Published by John Wiley & Sons Ltd., 2016. ISBN 978-1-118-66178-9.

About SDSC

As an Organized Research Unit of UC San Diego, SDSC is considered a leader in data-intensive computing and cyberinfrastructure, providing resources, services, and expertise to the national research community, including industry and academia. Cyberinfrastructure refers to an accessible, integrated network of computer-based resources and expertise, focused on accelerating scientific inquiry and discovery. SDSC supports hundreds of multidisciplinary programs spanning a wide variety of domains, from earth sciences and biology to astrophysics, bioinformatics, and health IT. SDSC’s Comet joins the Center’s data-intensive Gordon cluster, and are both part of the National Science Foundation’s XSEDE (eXtreme Science and Engineering Discovery Environment) program, the most advanced collection of integrated digital resources and services in the world.


Source: SDSC

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industy updates delivered to you every week!

Pfizer HPC Engineer Aims to Automate Software Stack Testing

January 17, 2019

Seeking to reign in the tediousness of manual software testing, Pfizer HPC Engineer Shahzeb Siddiqui is developing an open source software tool called buildtest, aimed at automating software stack testing by providing the community with a central repository of tests for common HPC apps and the ability to automate execution of testing. Read more…

By Tiffany Trader

Senegal Prepares to Take Delivery of Atos Supercomputer

January 16, 2019

Update (Jan. 21): HPCwire has received confirmation from Atos that the system will have a peak speed of 537.6 teraflops, not 320 teraflops as had previously been reported. We plan to report additional details as we recei Read more…

By Tiffany Trader

Google Cloud Platform Extends GPU Instance Options

January 16, 2019

If it's Nvidia GPUs you're after to power your AI/HPC/visualization workload, Google Cloud has them, now claiming "broadest GPU availability." Each of the three big public cloud vendors has by turn touted the latest and Read more…

By Tiffany Trader

HPE Extreme Performance Solutions

HPE Systems With Intel Omni-Path: Architected for Value and Accessible High-Performance Computing

Today’s high-performance computing (HPC) and artificial intelligence (AI) users value high performing clusters. And the higher the performance that their system can deliver, the better. Read more…

IBM Accelerated Insights

Resource Management in the Age of Artificial Intelligence

New challenges demand fresh approaches

Fueled by GPUs, big data, and rapid advances in software, the AI revolution is upon us. Read more…

STAC Floats ML Benchmark for Financial Services Workloads

January 16, 2019

STAC (Securities Technology Analysis Center) recently released an ‘exploratory’ benchmark for machine learning which it hopes will evolve into a firm benchmark or suite of benchmarking tools to compare the performanc Read more…

By John Russell

Google Cloud Platform Extends GPU Instance Options

January 16, 2019

If it's Nvidia GPUs you're after to power your AI/HPC/visualization workload, Google Cloud has them, now claiming "broadest GPU availability." Each of the three Read more…

By Tiffany Trader

STAC Floats ML Benchmark for Financial Services Workloads

January 16, 2019

STAC (Securities Technology Analysis Center) recently released an ‘exploratory’ benchmark for machine learning which it hopes will evolve into a firm benchm Read more…

By John Russell

A Big Data Journey While Seeking to Catalog our Universe

January 16, 2019

It turns out, astronomers have lots of photos of the sky but seek knowledge about what the photos mean. Sound familiar? Big data problems are often characterize Read more…

By James Reinders

Intel Bets Big on 2-Track Quantum Strategy

January 15, 2019

Quantum computing has lived so long in the future it’s taken on a futuristic life of its own, with a Gartner-style hype cycle that includes triggers of innovation, inflated expectations and – though a useful quantum system is still years away – anticipatory troughs of disillusionment. Read more…

By Doug Black

IBM Quantum Update: Q System One Launch, New Collaborators, and QC Center Plans

January 10, 2019

IBM made three significant quantum computing announcements at CES this week. One was introduction of IBM Q System One; it’s really the integration of IBM’s Read more…

By John Russell

IBM’s New Global Weather Forecasting System Runs on GPUs

January 9, 2019

Anyone who has checked a forecast to decide whether or not to pack an umbrella knows that weather prediction can be a mercurial endeavor. It is a Herculean task: the constant modeling of incredibly complex systems to a high degree of accuracy at a local level within very short spans of time. Read more…

By Oliver Peckham

The Case Against ‘The Case Against Quantum Computing’

January 9, 2019

It’s not easy to be a physicist. Richard Feynman (basically the Jimi Hendrix of physicists) once said: “The first principle is that you must not fool yourse Read more…

By Ben Criger

The Deep500 – Researchers Tackle an HPC Benchmark for Deep Learning

January 7, 2019

How do you know if an HPC system, particularly a larger-scale system, is well-suited for deep learning workloads? Today, that’s not an easy question to answer Read more…

By John Russell

Quantum Computing Will Never Work

November 27, 2018

Amid the gush of money and enthusiastic predictions being thrown at quantum computing comes a proposed cold shower in the form of an essay by physicist Mikhail Read more…

By John Russell

Cray Unveils Shasta, Lands NERSC-9 Contract

October 30, 2018

Cray revealed today the details of its next-gen supercomputing architecture, Shasta, selected to be the next flagship system at NERSC. We've known of the code-name "Shasta" since the Argonne slice of the CORAL project was announced in 2015 and although the details of that plan have changed considerably, Cray didn't slow down its timeline for Shasta. Read more…

By Tiffany Trader

AMD Sets Up for Epyc Epoch

November 16, 2018

It’s been a good two weeks, AMD’s Gary Silcott and Andy Parma told me on the last day of SC18 in Dallas at the restaurant where we met to discuss their show news and recent successes. Heck, it’s been a good year. Read more…

By Tiffany Trader

The Case Against ‘The Case Against Quantum Computing’

January 9, 2019

It’s not easy to be a physicist. Richard Feynman (basically the Jimi Hendrix of physicists) once said: “The first principle is that you must not fool yourse Read more…

By Ben Criger

US Leads Supercomputing with #1, #2 Systems & Petascale Arm

November 12, 2018

The 31st Supercomputing Conference (SC) - commemorating 30 years since the first Supercomputing in 1988 - kicked off in Dallas yesterday, taking over the Kay Ba Read more…

By Tiffany Trader

Contract Signed for New Finnish Supercomputer

December 13, 2018

After the official contract signing yesterday, configuration details were made public for the new BullSequana system that the Finnish IT Center for Science (CSC Read more…

By Tiffany Trader

Nvidia’s Jensen Huang Delivers Vision for the New HPC

November 14, 2018

For nearly two hours on Monday at SC18, Jensen Huang, CEO of Nvidia, presented his expansive view of the future of HPC (and computing in general) as only he can do. Animated. Backstopped by a stream of data charts, product photos, and even a beautiful image of supernovae... Read more…

By John Russell

HPE No. 1, IBM Surges, in ‘Bucking Bronco’ High Performance Server Market

September 27, 2018

Riding healthy U.S. and global economies, strong demand for AI-capable hardware and other tailwind trends, the high performance computing server market jumped 28 percent in the second quarter 2018 to $3.7 billion, up from $2.9 billion for the same period last year, according to industry analyst firm Hyperion Research. Read more…

By Doug Black

Leading Solution Providers

SC 18 Virtual Booth Video Tour

Advania @ SC18 AMD @ SC18
ASRock Rack @ SC18
DDN Storage @ SC18
HPE @ SC18
IBM @ SC18
Lenovo @ SC18 Mellanox Technologies @ SC18
NVIDIA @ SC18
One Stop Systems @ SC18
Oracle @ SC18 Panasas @ SC18
Supermicro @ SC18 SUSE @ SC18 TYAN @ SC18
Verne Global @ SC18

HPC Reflections and (Mostly Hopeful) Predictions

December 19, 2018

So much ‘spaghetti’ gets tossed on walls by the technology community (vendors and researchers) to see what sticks that it is often difficult to peer through Read more…

By John Russell

Intel Confirms 48-Core Cascade Lake-AP for 2019

November 4, 2018

As part of the run-up to SC18, taking place in Dallas next week (Nov. 11-16), Intel is doling out info on its next-gen Cascade Lake family of Xeon processors, specifically the “Advanced Processor” version (Cascade Lake-AP), architected for high-performance computing, artificial intelligence and infrastructure-as-a-service workloads. Read more…

By Tiffany Trader

Germany Celebrates Launch of Two Fastest Supercomputers

September 26, 2018

The new high-performance computer SuperMUC-NG at the Leibniz Supercomputing Center (LRZ) in Garching is the fastest computer in Germany and one of the fastest i Read more…

By Tiffany Trader

Microsoft to Buy Mellanox?

December 20, 2018

Networking equipment powerhouse Mellanox could be an acquisition target by Microsoft, according to a published report in an Israeli financial publication. Microsoft has reportedly gone so far as to engage Goldman Sachs to handle negotiations with Mellanox. Read more…

By Doug Black

Houston to Field Massive, ‘Geophysically Configured’ Cloud Supercomputer

October 11, 2018

Based on some news stories out today, one might get the impression that the next system to crack number one on the Top500 would be an industrial oil and gas mon Read more…

By Tiffany Trader

The Deep500 – Researchers Tackle an HPC Benchmark for Deep Learning

January 7, 2019

How do you know if an HPC system, particularly a larger-scale system, is well-suited for deep learning workloads? Today, that’s not an easy question to answer Read more…

By John Russell

Summit Supercomputer is Already Making its Mark on Science

September 20, 2018

Summit, now the fastest supercomputer in the world, is quickly making its mark in science – five of the six finalists just announced for the prestigious 2018 Read more…

By John Russell

IBM Quantum Update: Q System One Launch, New Collaborators, and QC Center Plans

January 10, 2019

IBM made three significant quantum computing announcements at CES this week. One was introduction of IBM Q System One; it’s really the integration of IBM’s Read more…

By John Russell

  • arrow
  • Click Here for More Headlines
  • arrow
Do NOT follow this link or you will be banned from the site!
Share This