TACC Supercomputers Run Simulations Illuminating COVID-19, DNA Replication

By Staff report

March 19, 2020

As supercomputers around the world spin up to combat the coronavirus, the Texas Advanced Computing Center (TACC) is announcing results that may help to illuminate COVID-19, as well as other virus and DNA replication tasks. TACC’s Jorge Salazar highlighted the research, which was conducted by a group of researchers from Boston University, the University of California San Diego and the University of Wisconsin-Madison.

The research comprised two studies, with the first focusing on cell membranes. When viruses like COVID-19 invade, they force host cells to bend and set free the copies of the virus created within the cell (a process known as “budding”). The researchers examined these cell membranes, zeroing in on a specific protein that is suspected to be largely responsible for the budding process. With experimental techniques too low-resolution to study the necessary interactions, the researchers turned to supercomputer-powered simulation.

Using atomistic molecular dynamics simulations, the researchers carefully examined the filaments of the target protein. The goal: to establish whether the atomistic forces within the protein were responsible for the bending, and thus, the budding. These simulations, which included up to two million atoms, were allotted supercomputing time through the NSF’s Extreme Science and Engineering Discovery Environment (XSEDE) program. They ran on TACC’s Stampede2 system, a Dell EMC system equipped with Intel Xeon Phi CPUs that delivers 10.7 Linpack petaflops and ranked 18th on the latest Top500 list of the world’s fastest supercomputers.

“Supercomputers with massive parallelization are very much required to push the boundary of biomolecular simulations,” Qiang Cui, a professor of chemistry, physics and biomedical engineering at Boston University who worked on both studies, told Salazar. “Stampede2 has been crucial for us to set up these relatively large-scale membrane simulations.”

The results of the simulations lent new insight into how the bending occurs, including a “clear intrinsic twist” in the protein.

“Membrane remodeling is an important process that underlies many crucial cellular functions and events, such as synaptic transmission and virus infection,” Cui said. “Understanding the mechanism of membrane remodeling will help propose new strategies for battling human diseases due to impaired membrane fusion activities – or preventing viral infection – a timely topic these days given the quick spread of the new coronavirus.”

The second study also used supercomputer simulations – this time, to examine the chemical processes that govern how nucleotide bases are added to strands of DNA. 

“Our role was to do these molecular dynamics simulations and test different models for how the atoms are moving around during the reaction and test different interactions that are helping that along,” explained Daniel Roston, an assistant project scientist at the University of California San Diego. To run these simulations, they used 500,000 CPU hours on the Comet system at the San Diego Supercomputer Center (SDSC). Comet’s 1,944 Intel Haswell nodes and 72 Nvidia GPU nodes deliver 2.76 peak petaflops.

“One of the great things about XSEDE is that we can take advantage of a ton of computational power,” Roston said. “DNA replication is what life is about. We’re getting at the heart of how that happens, the really fundamental process to life as we know it on Earth. This is so important, we should really understand how it works at a deep level.”

About the research

The first study was written by Taraknath Mandal, Wilson Lough, Saverio E. Spagnolie, Anjon Audhya and Qiang Cui. It was published as “Molecular Simulation of Mechanical Properties and Membrane Activities of the ESCRT-III Complexes” in the February 2020 issue of Biophysical Journal and can be found here.

The second study was written by Daniel Roston, Darren Demapan and Qiang Cui. It was published as “Extensive free-energy simulations identify water as the base in nucleotide addition by DNA polymerase” in the December 2019 issue of PNAS and can be accessed here

To read Jorge Salazar’s original article covering this research, click here.

Header image: Virus budding. Image courtesy of Mandal et al.

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!

Why HPC Storage Matters More Now Than Ever: Analyst Q&A

September 17, 2021

With soaring data volumes and insatiable computing driving nearly every facet of economic, social and scientific progress, data storage is seizing the spotlight. Hyperion Research analyst and noted storage expert Mark No Read more…

GigaIO Gets $14.7M in Series B Funding to Expand Its Composable Fabric Technology to Customers

September 16, 2021

Just before the COVID-19 pandemic began in March 2020, GigaIO introduced its Universal Composable Fabric technology, which allows enterprises to bring together any HPC and AI resources and integrate them with networking, Read more…

What’s New in HPC Research: Solar Power, ExaWorks, Optane & More

September 16, 2021

In this regular feature, HPCwire highlights newly published research in the high-performance computing community and related domains. From parallel programming to exascale to quantum computing, the details are here. Read more…

Cerebras Brings Its Wafer-Scale Engine AI System to the Cloud

September 16, 2021

Five months ago, when Cerebras Systems debuted its second-generation wafer-scale silicon system (CS-2), co-founder and CEO Andrew Feldman hinted of the company’s coming cloud plans, and now those plans have come to fruition. Today, Cerebras and Cirrascale Cloud Services are launching... Read more…

AI Hardware Summit: Panel on Memory Looks Forward

September 15, 2021

What will system memory look like in five years? Good question. While Monday's panel, Designing AI Super-Chips at the Speed of Memory, at the AI Hardware Summit, tackled several topics, the panelists also took a brief glimpse into the future. Unlike compute, storage and networking, which... Read more…

AWS Solution Channel

Supporting Climate Model Simulations to Accelerate Climate Science

The Amazon Sustainability Data Initiative (ASDI), AWS is donating cloud resources, technical support, and access to scalable infrastructure and fast networking providing high performance computing (HPC) solutions to support simulations of near-term climate using the National Center for Atmospheric Research (NCAR) Community Earth System Model Version 2 (CESM2) and its Whole Atmosphere Community Climate Model (WACCM). Read more…

ECMWF Opens Bologna Datacenter in Preparation for Atos Supercomputer

September 14, 2021

In January 2020, the European Centre for Medium-Range Weather Forecasts (ECMWF) – a juggernaut in the weather forecasting scene – signed a four-year, $89-million contract with European tech firm Atos to quintuple its supercomputing capacity. With the deal approaching the two-year mark, ECMWF... Read more…

GigaIO Gets $14.7M in Series B Funding to Expand Its Composable Fabric Technology to Customers

September 16, 2021

Just before the COVID-19 pandemic began in March 2020, GigaIO introduced its Universal Composable Fabric technology, which allows enterprises to bring together Read more…

Cerebras Brings Its Wafer-Scale Engine AI System to the Cloud

September 16, 2021

Five months ago, when Cerebras Systems debuted its second-generation wafer-scale silicon system (CS-2), co-founder and CEO Andrew Feldman hinted of the company’s coming cloud plans, and now those plans have come to fruition. Today, Cerebras and Cirrascale Cloud Services are launching... Read more…

AI Hardware Summit: Panel on Memory Looks Forward

September 15, 2021

What will system memory look like in five years? Good question. While Monday's panel, Designing AI Super-Chips at the Speed of Memory, at the AI Hardware Summit, tackled several topics, the panelists also took a brief glimpse into the future. Unlike compute, storage and networking, which... Read more…

ECMWF Opens Bologna Datacenter in Preparation for Atos Supercomputer

September 14, 2021

In January 2020, the European Centre for Medium-Range Weather Forecasts (ECMWF) – a juggernaut in the weather forecasting scene – signed a four-year, $89-million contract with European tech firm Atos to quintuple its supercomputing capacity. With the deal approaching the two-year mark, ECMWF... Read more…

Quantum Computer Market Headed to $830M in 2024

September 13, 2021

What is one to make of the quantum computing market? Energized (lots of funding) but still chaotic and advancing in unpredictable ways (e.g. competing qubit tec Read more…

Amazon, NCAR, SilverLining Team for Unprecedented Cloud Climate Simulations

September 10, 2021

Earth’s climate is, to put it mildly, not in a good place. In the wake of a damning report from the Intergovernmental Panel on Climate Change (IPCC), scientis Read more…

After Roadblocks and Renewals, EuroHPC Targets a Bigger, Quantum Future

September 9, 2021

The EuroHPC Joint Undertaking (JU) was formalized in 2018, beginning a new era of European supercomputing that began to bear fruit this year with the launch of several of the first EuroHPC systems. The undertaking, however, has not been without its speed bumps, and the Union faces an uphill... Read more…

How Argonne Is Preparing for Exascale in 2022

September 8, 2021

Additional details came to light on Argonne National Laboratory’s preparation for the 2022 Aurora exascale-class supercomputer, during the HPC User Forum, held virtually this week on account of pandemic. Exascale Computing Project director Doug Kothe reviewed some of the 'early exascale hardware' at Argonne, Oak Ridge and NERSC (Perlmutter), while Ti Leggett, Deputy Project Director & Deputy Director... Read more…

Ahead of ‘Dojo,’ Tesla Reveals Its Massive Precursor Supercomputer

June 22, 2021

In spring 2019, Tesla made cryptic reference to a project called Dojo, a “super-powerful training computer” for video data processing. Then, in summer 2020, Tesla CEO Elon Musk tweeted: “Tesla is developing a [neural network] training computer called Dojo to process truly vast amounts of video data. It’s a beast! … A truly useful exaflop at de facto FP32.” Read more…

Berkeley Lab Debuts Perlmutter, World’s Fastest AI Supercomputer

May 27, 2021

A ribbon-cutting ceremony held virtually at Berkeley Lab's National Energy Research Scientific Computing Center (NERSC) today marked the official launch of Perlmutter – aka NERSC-9 – the GPU-accelerated supercomputer built by HPE in partnership with Nvidia and AMD. Read more…

Esperanto, Silicon in Hand, Champions the Efficiency of Its 1,092-Core RISC-V Chip

August 27, 2021

Esperanto Technologies made waves last December when it announced ET-SoC-1, a new RISC-V-based chip aimed at machine learning that packed nearly 1,100 cores onto a package small enough to fit six times over on a single PCIe card. Now, Esperanto is back, silicon in-hand and taking aim... Read more…

Enter Dojo: Tesla Reveals Design for Modular Supercomputer & D1 Chip

August 20, 2021

Two months ago, Tesla revealed a massive GPU cluster that it said was “roughly the number five supercomputer in the world,” and which was just a precursor to Tesla’s real supercomputing moonshot: the long-rumored, little-detailed Dojo system. “We’ve been scaling our neural network training compute dramatically over the last few years,” said Milan Kovac, Tesla’s director of autopilot engineering. Read more…

CentOS Replacement Rocky Linux Is Now in GA and Under Independent Control

June 21, 2021

The Rocky Enterprise Software Foundation (RESF) is announcing the general availability of Rocky Linux, release 8.4, designed as a drop-in replacement for the soon-to-be discontinued CentOS. The GA release is launching six-and-a-half months after Red Hat deprecated its support for the widely popular, free CentOS server operating system. The Rocky Linux development effort... Read more…

Intel Completes LLVM Adoption; Will End Updates to Classic C/C++ Compilers in Future

August 10, 2021

Intel reported in a blog this week that its adoption of the open source LLVM architecture for Intel’s C/C++ compiler is complete. The transition is part of In Read more…

Google Launches TPU v4 AI Chips

May 20, 2021

Google CEO Sundar Pichai spoke for only one minute and 42 seconds about the company’s latest TPU v4 Tensor Processing Units during his keynote at the Google I Read more…

AMD-Xilinx Deal Gains UK, EU Approvals — China’s Decision Still Pending

July 1, 2021

AMD’s planned acquisition of FPGA maker Xilinx is now in the hands of Chinese regulators after needed antitrust approvals for the $35 billion deal were receiv Read more…

Leading Solution Providers

Contributors

Hot Chips: Here Come the DPUs and IPUs from Arm, Nvidia and Intel

August 25, 2021

The emergence of data processing units (DPU) and infrastructure processing units (IPU) as potentially important pieces in cloud and datacenter architectures was Read more…

10nm, 7nm, 5nm…. Should the Chip Nanometer Metric Be Replaced?

June 1, 2020

The biggest cool factor in server chips is the nanometer. AMD beating Intel to a CPU built on a 7nm process node* – with 5nm and 3nm on the way – has been i Read more…

Julia Update: Adoption Keeps Climbing; Is It a Python Challenger?

January 13, 2021

The rapid adoption of Julia, the open source, high level programing language with roots at MIT, shows no sign of slowing according to data from Julialang.org. I Read more…

HPE Wins $2B GreenLake HPC-as-a-Service Deal with NSA

September 1, 2021

In the heated, oft-contentious, government IT space, HPE has won a massive $2 billion contract to provide HPC and AI services to the United States’ National Security Agency (NSA). Following on the heels of the now-canceled $10 billion JEDI contract (reissued as JWCC) and a $10 billion... Read more…

Quantum Roundup: IBM, Rigetti, Phasecraft, Oxford QC, China, and More

July 13, 2021

IBM yesterday announced a proof for a quantum ML algorithm. A week ago, it unveiled a new topology for its quantum processors. Last Friday, the Technical Univer Read more…

Intel Launches 10nm ‘Ice Lake’ Datacenter CPU with Up to 40 Cores

April 6, 2021

The wait is over. Today Intel officially launched its 10nm datacenter CPU, the third-generation Intel Xeon Scalable processor, codenamed Ice Lake. With up to 40 Read more…

Frontier to Meet 20MW Exascale Power Target Set by DARPA in 2008

July 14, 2021

After more than a decade of planning, the United States’ first exascale computer, Frontier, is set to arrive at Oak Ridge National Laboratory (ORNL) later this year. Crossing this “1,000x” horizon required overcoming four major challenges: power demand, reliability, extreme parallelism and data movement. Read more…

Intel Unveils New Node Names; Sapphire Rapids Is Now an ‘Intel 7’ CPU

July 27, 2021

What's a preeminent chip company to do when its process node technology lags the competition by (roughly) one generation, but outmoded naming conventions make it seem like it's two nodes behind? For Intel, the response was to change how it refers to its nodes with the aim of better reflecting its positioning within the leadership semiconductor manufacturing space. Intel revealed its new node nomenclature, and... Read more…

  • arrow
  • Click Here for More Headlines
  • arrow
HPCwire