Titan Helps Shed Light on Membrane Lipids’ Multiple Roles

By John Russell

April 4, 2016

Lipid molecules are schizophrenic. One end likes to hang out with a charged crowd (think water); the other prefers neutral neighbors (think fats). Most of us remember those funky illustrations of the bilayer lipid membrane structure that encloses animal cells from high school biology. Recently, Titan supercomputer was used to show cell membranes may be much more than simple scaffolds for proteins and protective enclosures for cells.

Rather, researchers are starting to see that lipids and proteins can form small patches, similar to a mosaic and this patchiness seems to have functional roles in the life of a cell and in regulating different processes. “Without having access to high-speed computing and neutron experiments, this study would be impossible,” said Oak Ridge National Laboratory researcher Xiaolin Cheng.

Cheng, ORNL researcher John Katsaras, and their respective research groups are collaborating to use the Cray XK7 Titan supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the beam lines at the Spallation Neutron Source (SNS) – both DOE Office of Science User Facilities located at ORNL – to understand membrane organization and how it affects biology. An article describing their work is posted on the ORNL site[i].

A key challenge, not surprisingly, is accurate interpretation of the molecular motion data generated by the spin echo experiments.

“If you want a realistic picture of the bilayer’s undulation motions, you need a system big enough to capture these motions,” Cheng said. “Most of these simulations use hundreds of lipids, so you typically need a 10nm by 10nm grid, but for us, this number of lipids is too small. We had more than 2,000.”

Each 2,000-lipid simulation contains millions of individual that must be tracked, and each time step is 1–2 femtoseconds. Typically, the team’s simulations span hundreds of nanoseconds, or, in some cases, a full order of magnitude increase to a full microsecond. Use of a hybrid CPU/GPU supercomputer was critical; the work would have taken 3 times longer on a traditional CPU-only machine.

“[T]he system we’re studying has thousands of lipids,” Cheng said. “If we want to do the same system for a human cell, it would contain millions. I think the next-generation supercomputers like Summit [the OLCF’s next-generation supercomputer, set to be ready for production in late 2017] will be able to push this forward in the length scale, which will become more biologically relevant, but also in time, because it will allow us to observe phenomena that we can’t observe currently.”

Image Credit: Barmak Mostofian, John Nickels, and Renee Manning

[i] Broadening the Bilayer, by Eric Gedenk, https://www.ornl.gov/news/broadening-bilayer

 

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!

DoE Awards 24 ASCR Leadership Computing Challenge (ALCC) Projects

June 28, 2017

On Monday, the U.S. Department of Energy’s (DOE’s) ASCR Leadership Computing Challenge (ALCC) program awarded 24 projects a total of 2.1 billion core-hours at the Argonne Leadership Computing Facility (ALCF). The o Read more…

By HPCwire Staff

STEM-Trekker Badisa Mosesane Attends CERN Summer Student Program

June 27, 2017

Badisa Mosesane, an undergraduate scholar who studies computer science at the University of Botswana in Gaborone, recently joined other students from developing nations around the world in Geneva, Switzerland to particip Read more…

By Elizabeth Leake, STEM-Trek

The EU Human Brain Project Reboots but Supercomputing Still Needed

June 26, 2017

The often contentious, EU-funded Human Brain Project whose initial aim was fixed firmly on full-brain simulation is now in the midst of a reboot targeting a more modest goal – development of informatics tools and data/ Read more…

By John Russell

DOE Launches Chicago Quantum Exchange

June 26, 2017

While many of us were preoccupied with ISC 2017 last week, the launch of the Chicago Quantum Exchange went largely unnoticed. So what is such a thing? It is a Department of Energy sponsored collaboration between the Univ Read more…

By John Russell

HPE Extreme Performance Solutions

Creating a Roadmap for HPC Innovation at ISC 2017

In an era where technological advancements are driving innovation to every sector, and powering major economic and scientific breakthroughs, high performance computing (HPC) is crucial to tackle the challenges of today and tomorrow. Read more…

UMass Dartmouth Reports on HPC Day 2017 Activities

June 26, 2017

UMass Dartmouth's Center for Scientific Computing & Visualization Research (CSCVR) organized and hosted the third annual "HPC Day 2017" on May 25th. This annual event showcases on-going scientific research in Massach Read more…

By Gaurav Khanna

How ‘Knights Mill’ Gets Its Deep Learning Flops

June 22, 2017

Intel, the subject of much speculation regarding the delayed, rewritten or potentially canceled “Aurora” contract (the Argonne Lab part of the CORAL “pre-exascale” award), parsed out additional information ab Read more…

By Tiffany Trader

Tsinghua Crowned Eight-Time Student Cluster Champions at ISC

June 22, 2017

Always a hard-fought competition, the Student Cluster Competition awards were announced Wednesday, June 21, at the ISC High Performance Conference 2017. Amid whoops and hollers from the crowd, Thomas Sterling presented t Read more…

By Kim McMahon

GPUs, Power9, Figure Prominently in IBM’s Bet on Weather Forecasting

June 22, 2017

IBM jumped into the weather forecasting business roughly a year and a half ago by purchasing The Weather Company. This week at ISC 2017, Big Blue rolled out plans to push deeper into climate science and develop more gran Read more…

By John Russell

DoE Awards 24 ASCR Leadership Computing Challenge (ALCC) Projects

June 28, 2017

On Monday, the U.S. Department of Energy’s (DOE’s) ASCR Leadership Computing Challenge (ALCC) program awarded 24 projects a total of 2.1 billion core-hour Read more…

By HPCwire Staff

DOE Launches Chicago Quantum Exchange

June 26, 2017

While many of us were preoccupied with ISC 2017 last week, the launch of the Chicago Quantum Exchange went largely unnoticed. So what is such a thing? It is a D Read more…

By John Russell

How ‘Knights Mill’ Gets Its Deep Learning Flops

June 22, 2017

Intel, the subject of much speculation regarding the delayed, rewritten or potentially canceled “Aurora” contract (the Argonne Lab part of the CORAL “ Read more…

By Tiffany Trader

Tsinghua Crowned Eight-Time Student Cluster Champions at ISC

June 22, 2017

Always a hard-fought competition, the Student Cluster Competition awards were announced Wednesday, June 21, at the ISC High Performance Conference 2017. Amid wh Read more…

By Kim McMahon

GPUs, Power9, Figure Prominently in IBM’s Bet on Weather Forecasting

June 22, 2017

IBM jumped into the weather forecasting business roughly a year and a half ago by purchasing The Weather Company. This week at ISC 2017, Big Blue rolled out pla Read more…

By John Russell

Intersect 360 at ISC: HPC Industry at $44B by 2021

June 22, 2017

The care, feeding and sustained growth of the HPC industry increasingly is in the hands of the commercial market sector – in particular, it’s the hyperscale Read more…

By Doug Black

At ISC – Goh on Go: Humans Can’t Scale, the Data-Centric Learning Machine Can

June 22, 2017

I've seen the future this week at ISC, it’s on display in prototype or Powerpoint form, and it’s going to dumbfound you. The future is an AI neural network Read more…

By Doug Black

Cray Brings AI and HPC Together on Flagship Supers

June 20, 2017

Cray took one more step toward the convergence of big data and high performance computing (HPC) today when it announced that it’s adding a full suite of big d Read more…

By Alex Woodie

Quantum Bits: D-Wave and VW; Google Quantum Lab; IBM Expands Access

March 21, 2017

For a technology that’s usually characterized as far off and in a distant galaxy, quantum computing has been steadily picking up steam. Just how close real-wo Read more…

By John Russell

Trump Budget Targets NIH, DOE, and EPA; No Mention of NSF

March 16, 2017

President Trump’s proposed U.S. fiscal 2018 budget issued today sharply cuts science spending while bolstering military spending as he promised during the cam Read more…

By John Russell

HPC Compiler Company PathScale Seeks Life Raft

March 23, 2017

HPCwire has learned that HPC compiler company PathScale has fallen on difficult times and is asking the community for help or actively seeking a buyer for its a Read more…

By Tiffany Trader

Google Pulls Back the Covers on Its First Machine Learning Chip

April 6, 2017

This week Google released a report detailing the design and performance characteristics of the Tensor Processing Unit (TPU), its custom ASIC for the inference Read more…

By Tiffany Trader

CPU-based Visualization Positions for Exascale Supercomputing

March 16, 2017

In this contributed perspective piece, Intel’s Jim Jeffers makes the case that CPU-based visualization is now widely adopted and as such is no longer a contrarian view, but is rather an exascale requirement. Read more…

By Jim Jeffers, Principal Engineer and Engineering Leader, Intel

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

Nvidia’s Mammoth Volta GPU Aims High for AI, HPC

May 10, 2017

At Nvidia's GPU Technology Conference (GTC17) in San Jose, Calif., this morning, CEO Jensen Huang announced the company's much-anticipated Volta architecture a Read more…

By Tiffany Trader

Facebook Open Sources Caffe2; Nvidia, Intel Rush to Optimize

April 18, 2017

From its F8 developer conference in San Jose, Calif., today, Facebook announced Caffe2, a new open-source, cross-platform framework for deep learning. Caffe2 is the successor to Caffe, the deep learning framework developed by Berkeley AI Research and community contributors. Read more…

By Tiffany Trader

Leading Solution Providers

MIT Mathematician Spins Up 220,000-Core Google Compute Cluster

April 21, 2017

On Thursday, Google announced that MIT math professor and computational number theorist Andrew V. Sutherland had set a record for the largest Google Compute Engine (GCE) job. Sutherland ran the massive mathematics workload on 220,000 GCE cores using preemptible virtual machine instances. Read more…

By Tiffany Trader

Google Debuts TPU v2 and will Add to Google Cloud

May 25, 2017

Not long after stirring attention in the deep learning/AI community by revealing the details of its Tensor Processing Unit (TPU), Google last week announced the Read more…

By John Russell

Russian Researchers Claim First Quantum-Safe Blockchain

May 25, 2017

The Russian Quantum Center today announced it has overcome the threat of quantum cryptography by creating the first quantum-safe blockchain, securing cryptocurrencies like Bitcoin, along with classified government communications and other sensitive digital transfers. Read more…

By Doug Black

US Supercomputing Leaders Tackle the China Question

March 15, 2017

Joint DOE-NSA report responds to the increased global pressures impacting the competitiveness of U.S. supercomputing. Read more…

By Tiffany Trader

Groq This: New AI Chips to Give GPUs a Run for Deep Learning Money

April 24, 2017

CPUs and GPUs, move over. Thanks to recent revelations surrounding Google’s new Tensor Processing Unit (TPU), the computing world appears to be on the cusp of Read more…

By Alex Woodie

DOE Supercomputer Achieves Record 45-Qubit Quantum Simulation

April 13, 2017

In order to simulate larger and larger quantum systems and usher in an age of “quantum supremacy,” researchers are stretching the limits of today’s most advanced supercomputers. Read more…

By Tiffany Trader

Six Exascale PathForward Vendors Selected; DoE Providing $258M

June 15, 2017

The much-anticipated PathForward awards for hardware R&D in support of the Exascale Computing Project were announced today with six vendors selected – AMD Read more…

By John Russell

Messina Update: The US Path to Exascale in 16 Slides

April 26, 2017

Paul Messina, director of the U.S. Exascale Computing Project, provided a wide-ranging review of ECP’s evolving plans last week at the HPC User Forum. Read more…

By John Russell

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