Titan Captures Liquid-Crystal Film Complexity

By Tiffany Trader

April 14, 2014

Liquid-crystal displays (familiar to most as LCDs) rely on the light modulating properties of liquid crystals to bring images to life on a wide variety of screens. From computer monitors to televisions to instrumental panels and signage, LCDs are a pervasive element of modern life.

LCDs employ high-tech films, which must be both thin and robust. The problem is that these films degrade over time as liquid-crystal “mesogens,” which make up the films, redistribute to areas of lower energy in a process called dewetting. Eventually the film ruptures.

Recently a team of scientists at Oak Ridge National Laboratory put the lab’s Titan supercomputer – packed with 18,688 CPUs and an equal number of GPUs – to work to better understand the mechanics of this process, as reported on the OLCF website.

Some of the important uses of high-tech films include protecting pills from dissolving too early, keeping metals from corroding, and reducing friction on hard drives. When the films are manufactured using liquid crystals – macromolecules with both rigid and flexible elements – the innovation potential goes through the roof.

The rigid segments support interaction with electric currents, magnetic fields, ambient light and temperature and more. This has led to the material’s wide prevalance in 21st century flat-panel displays. Researchers are actively looking to expand the use of liquid crystal thin films for nanoscale coatings, optical and photovoltaic devices, biosensors, and other innovative applications, but the tendency toward rupturing has stymied progress. By studying the dewetting process more closely, scientists are paving the way for a better generation of films.

For several decades, the prevailing theory held that one of two mechanisms could account for dewetting, and these two mechanisms were mutually exclusive. Then about 10 years ago experiments showed that these two mechanisms did coexist in many cases, as Postdoctoral fellow Trung Nguyen of Oak Ridge National Laboratory (ORNL) explains. Nguyen, who was coprincipal investigator on the project with W. Michael Brown (then at ORNL, but now working at Intel), ran large-scale molecular dynamics simulations on ORNL’s Titan supercomputer detailing the beginning stages of ruptures forming on thin films on a solid substrate. The work appears as the cover story in the March 21, 2014, print edition of Nanoscale, a journal of the Royal Society of Chemistry.

“This study examined a somewhat controversial argument about the mechanism of the dewetting in the thin films,” stated Nguyen.

The two mechanisms thought to be responsible for the dewetting are thermal nucleation, a heat-mediated cause, and spinodal dewetting, a movement-induced cause. Theoretical models posited decades ago asserted that one or the other would be responsible for dewetting thin film, depending on its initial thickness. The simulation validated that the two mechanisms do coexist, although one does predominate depending on the thickness of the film – with thermal nucleation being more prominent in thicker films and spinodal dewetting more common in thinner films.

The impetus for the ruptures is the liquid-crystal molecules striving to recover lower-energy states. While still in the research stages, it is thought that this finding may boost innovation in using thin films for applications such as energy production, biochemical detection, and mechanical lubrication. The research was facilitated by a 2013 Titan Early Science program allocation of supercomputing time at the Oak Ridge Leadership Computing Facility. Nguyen’s team went through the ORNL’s Center for Accelerated Applications Readiness (CAAR) program, which gives early access to cutting-edge resources for codes that can take advantage of graphics processing units (GPUs) at scale. Under the CAAR program, Brown reworked the LAMMPS molecular dynamics code to leverage a large number of GPUs.

Titan, the most powerful US supercomputer and the world’s second fastest, has a max theoretical computing speed of 27 petaflops and a LINPACK measured at 17.59 petaflops. The Titan Cray XK7 system is also the first major supercomputing system to utilize a hybrid architecture using both conventional 16-core AMD Opteron CPUs plus NVIDIA Tesla K20 GPU parts.

The researchers utilized Titan to simulate 26 million mesogens on a substrate micrometers in length and width, employing 18 million core hours and harnessing up to 4,900 of Titan’s nodes. The study lasted three months, but would have taken about two years without the acceleration of Titan’s GPUs.

“We’re using LAMMPS with GPU acceleration so that the speedup will be seven times relative to a comparable CPU-only architecture – for example, the Cray XE6. If someone wants to rerun the simulations without a GPU, they have to be seven times slower,” Nguyen explained. “The dewetting problems are excellent candidates to use Titan for because we need to use big systems to capture the complexity of the dewetting origin of liquid-crystal thin films, both microscopically and macroscopically.”

This is the first study to simulate liquid-crystal thin films at experimental length- and timescales and also the first to relate the dewetting process to the molecular-level driving force, which causes the molecules to break up.

The Nanoscale paper was also authored by postdoctoral fellow Jan-Michael Carrillo, who worked on the simulation model, and computational scientist Michael Matheson, who developed the software for the analysis and visualization work.

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!

ASC18: Final Results Revealed & Wrapped Up

May 17, 2018

It was an exciting week at ASC18 in Nanyang, China. The student teams braved extreme heat, extremely difficult applications, and extreme competition in order to cross the cluster competition finish line. The gala awards ceremony took place on Wednesday. The auditorium was packed with student teams, various dignitaries, the media, and other interested parties. So what happened? Read more…

By Dan Olds

ASC18: Tough Applications & Tough Luck

May 17, 2018

The applications at the ASC18 Student Cluster Competition were tough. Tougher than the $3.99 steak special at your local greasy spoon restaurant. The apps are so tough that even Chuck Norris backs away from them slowly. Read more…

By Dan Olds

Spring Meetings Underscore Quantum Computing’s Rise

May 17, 2018

The month of April 2018 saw four very important and interesting meetings to discuss the state of quantum computing technologies, their potential impacts, and the technology challenges ahead. These discussions happened in Read more…

By Alex R. Larzelere

HPE Extreme Performance Solutions

HPC and AI Convergence is Accelerating New Levels of Intelligence

Data analytics is the most valuable tool in the digital marketplace – so much so that organizations are employing high performance computing (HPC) capabilities to rapidly collect, share, and analyze endless streams of data. Read more…

IBM Accelerated Insights

Mastering the Big Data Challenge in Cognitive Healthcare

Patrick Chain, genomics researcher at Los Alamos National Laboratory, posed a question in a recent blog: What if a nurse could swipe a patient’s saliva and run a quick genetic test to determine if the patient’s sore throat was caused by a cold virus or a bacterial infection? Read more…

Quantum Network Hub Opens in Japan

May 17, 2018

Following on the launch of its Q Commercial quantum network last December with 12 industrial and academic partners, the official Japanese hub at Keio University is now open to facilitate the exploration of quantum applications important to science and business. The news comes a week after IBM announced that North Carolina State University was the first U.S. university to join its Q Network. Read more…

By Tiffany Trader

ASC18: Final Results Revealed & Wrapped Up

May 17, 2018

It was an exciting week at ASC18 in Nanyang, China. The student teams braved extreme heat, extremely difficult applications, and extreme competition in order to cross the cluster competition finish line. The gala awards ceremony took place on Wednesday. The auditorium was packed with student teams, various dignitaries, the media, and other interested parties. So what happened? Read more…

By Dan Olds

Spring Meetings Underscore Quantum Computing’s Rise

May 17, 2018

The month of April 2018 saw four very important and interesting meetings to discuss the state of quantum computing technologies, their potential impacts, and th Read more…

By Alex R. Larzelere

Quantum Network Hub Opens in Japan

May 17, 2018

Following on the launch of its Q Commercial quantum network last December with 12 industrial and academic partners, the official Japanese hub at Keio University is now open to facilitate the exploration of quantum applications important to science and business. The news comes a week after IBM announced that North Carolina State University was the first U.S. university to join its Q Network. Read more…

By Tiffany Trader

Democratizing HPC: OSC Releases Version 1.3 of OnDemand

May 16, 2018

Making HPC resources readily available and easier to use for scientists who may have less HPC expertise is an ongoing challenge. Open OnDemand is a project by t Read more…

By John Russell

PRACE 2017 Annual Report: Exascale Aspirations; Industry Collaboration; HPC Training

May 15, 2018

The Partnership for Advanced Computing in Europe (PRACE) today released its annual report showcasing 2017 activities and providing a glimpse into thinking about Read more…

By John Russell

US Forms AI Brain Trust

May 11, 2018

Amid calls for a U.S. strategy for promoting AI development, the Trump administration is forming a senior-level panel to help coordinate government and industry research efforts. The Select Committee on Artificial Intelligence was announced Thursday (May 10) during a White House summit organized by the Office of Science and Technology Policy (OSTP). Read more…

By George Leopold

Emerging Advanced Scale Tech Trends Focus of Annual Tabor Conference

May 9, 2018

At Tabor Communications' annual Advanced Scale Forum (ASF) held this week in Austin, the focus was on enterprise adoption of HPC-class technologies and high performance data analytics (HPDA). It’s a confab that brings together end users (CIOs, IT planners, department heads) and vendors and encourages... Read more…

By the Editorial Team

Google I/O 2018: AI Everywhere; TPU 3.0 Delivers 100+ Petaflops but Requires Liquid Cooling

May 9, 2018

All things AI dominated discussion at yesterday’s opening of Google’s I/O 2018 developers meeting covering much of Google's near-term product roadmap. The e Read more…

By John Russell

MLPerf – Will New Machine Learning Benchmark Help Propel AI Forward?

May 2, 2018

Let the AI benchmarking wars begin. Today, a diverse group from academia and industry – Google, Baidu, Intel, AMD, Harvard, and Stanford among them – releas Read more…

By John Russell

How the Cloud Is Falling Short for HPC

March 15, 2018

The last couple of years have seen cloud computing gradually build some legitimacy within the HPC world, but still the HPC industry lies far behind enterprise I Read more…

By Chris Downing

Russian Nuclear Engineers Caught Cryptomining on Lab Supercomputer

February 12, 2018

Nuclear scientists working at the All-Russian Research Institute of Experimental Physics (RFNC-VNIIEF) have been arrested for using lab supercomputing resources to mine crypto-currency, according to a report in Russia’s Interfax News Agency. Read more…

By Tiffany Trader

Inventor Claims to Have Solved Floating Point Error Problem

January 17, 2018

"The decades-old floating point error problem has been solved," proclaims a press release from inventor Alan Jorgensen. The computer scientist has filed for and Read more…

By Tiffany Trader

Researchers Measure Impact of ‘Meltdown’ and ‘Spectre’ Patches on HPC Workloads

January 17, 2018

Computer scientists from the Center for Computational Research, State University of New York (SUNY), University at Buffalo have examined the effect of Meltdown Read more…

By Tiffany Trader

Nvidia Responds to Google TPU Benchmarking

April 10, 2017

Nvidia highlights strengths of its newest GPU silicon in response to Google's report on the performance and energy advantages of its custom tensor processor. Read more…

By Tiffany Trader

Deep Learning at 15 PFlops Enables Training for Extreme Weather Identification at Scale

March 19, 2018

Petaflop per second deep learning training performance on the NERSC (National Energy Research Scientific Computing Center) Cori supercomputer has given climate Read more…

By Rob Farber

AI Cloud Competition Heats Up: Google’s TPUs, Amazon Building AI Chip

February 12, 2018

Competition in the white hot AI (and public cloud) market pits Google against Amazon this week, with Google offering AI hardware on its cloud platform intended Read more…

By Doug Black

Leading Solution Providers

US Plans $1.8 Billion Spend on DOE Exascale Supercomputing

April 11, 2018

On Monday, the United States Department of Energy announced its intention to procure up to three exascale supercomputers at a cost of up to $1.8 billion with th Read more…

By Tiffany Trader

Lenovo Unveils Warm Water Cooled ThinkSystem SD650 in Rampup to LRZ Install

February 22, 2018

This week Lenovo took the wraps off the ThinkSystem SD650 high-density server with third-generation direct water cooling technology developed in tandem with par Read more…

By Tiffany Trader

HPC and AI – Two Communities Same Future

January 25, 2018

According to Al Gara (Intel Fellow, Data Center Group), high performance computing and artificial intelligence will increasingly intertwine as we transition to Read more…

By Rob Farber

Google Chases Quantum Supremacy with 72-Qubit Processor

March 7, 2018

Google pulled ahead of the pack this week in the race toward "quantum supremacy," with the introduction of a new 72-qubit quantum processor called Bristlecone. Read more…

By Tiffany Trader

HPE Wins $57 Million DoD Supercomputing Contract

February 20, 2018

Hewlett Packard Enterprise (HPE) today revealed details of its massive $57 million HPC contract with the U.S. Department of Defense (DoD). The deal calls for HP Read more…

By Tiffany Trader

CFO Steps down in Executive Shuffle at Supermicro

January 31, 2018

Supermicro yesterday announced senior management shuffling including prominent departures, the completion of an audit linked to its delayed Nasdaq filings, and Read more…

By John Russell

Deep Learning Portends ‘Sea Change’ for Oil and Gas Sector

February 1, 2018

The billowing compute and data demands that spurred the oil and gas industry to be the largest commercial users of high-performance computing are now propelling Read more…

By Tiffany Trader

Nvidia Ups Hardware Game with 16-GPU DGX-2 Server and 18-Port NVSwitch

March 27, 2018

Nvidia unveiled a raft of new products from its annual technology conference in San Jose today, and despite not offering up a new chip architecture, there were still a few surprises in store for HPC hardware aficionados. Read more…

By Tiffany Trader

  • arrow
  • Click Here for More Headlines
  • arrow
Share This