Azure Scaled to Record 86,400 Cores for Molecular Dynamics

By Oliver Peckham

November 20, 2020

A new record for HPC scaling on the public cloud has been achieved on Microsoft Azure. Led by Dr. Jer-Ming Chia, the cloud provider partnered with the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign (UIUC) to test the limits of Azure’s scalability on a key molecular dynamics tool. The result: successful scaling across a staggering 86,400 CPU cores — a virtual cluster with nearly 5 peak petaflops of performance.

The code at hand was Nanoscale Molecular Dynamics (NAMD), developed in-house at UIUC. NAMD, nicknamed “the computational microscope,” has played a major role in COVID-19 research this year and was at the heart of the massive simulations of the coronavirus that yesterday won the 2020 ACM Gordon Bell Special Prize in HPC-Based COVID-19 Research. Azure in fact hosted similar simulations of SARS-CoV-2’s viral envelope and spike proteins as part of a project funded by the COVID-19 HPC Consortium.

The efforts focused on scaling Azure’s HBv2 virtual machines, each of which was equipped with 120 AMD Epyc 7002-series CPU cores, 480GB of memory and – crucially – 200 Gbps Nvidia HDR InfiniBand. Using the HBv2 VMs, the team scaled NAMD on 20 million-atom and 210 million-atom systems. The 210 million-atom system scaled up to 720 nodes, achieving what Azure claims is the largest HPC simulation ever on the public cloud by an order of magnitude.

“The team found not only could HBv2 clusters meet the researchers’ requirements, but that performance and scalability on Azure rivaled and in some cases surpassed the capabilities of the Frontera supercomputer, ranked 8th on the June 2020 Top500 list,” wrote Evan Burness, principal program manager for Azure HPC. 

Image courtesy of Microsoft Azure.

The successful scaling bodes well for future molecular dynamics projects in the cloud, as the test was intended to evaluate HBv2 VMs for future SARS-CoV-2 simulations.

“Our NIH center has put in years of programming effort towards developing fast scalable codes in NAMD,” said David Hardy, a senior research programmer at UIUC. “These efforts along with the UCX [communication layer] support in Charm++ [the library NAMD uses for parallelization] allowed us to get good performance and scaling for NAMD on the Microsoft Azure Rome cluster without any other modifications to the source code.” 

Looking ahead, Azure will likely begin to deploy new hardware soon. Recently, the cloud provider announced that it would be using next-generation AMD Epyc CPUs – codenamed “Milan” – to power future HB-series virtual machines for HPC use cases. AMD is currently preparing to ship the Milan-series CPUs.

Header image: a still from a NAMD simulation of SARS-CoV-2. Image courtesy of UIUC.

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!

Energy Exascale Earth System Model Version 2 Promises Twice the Speed

October 18, 2021

The Energy Exascale Earth System Model (E3SM) is an ongoing Department of Energy (DOE) earth system modeling, simulation and prediction project aiming to “assert and maintain an international scientific leadership posi Read more…

Intel Reorgs HPC Group, Creates Two ‘Super Compute’ Groups

October 15, 2021

Following on changes made in June that moved Intel’s HPC unit out of the Data Platform Group and into the newly created Accelerated Computing Systems and Graphics (AXG) business unit, led by Raja Koduri, Intel is making further updates to the HPC group and announcing... Read more…

Royalty-free stock illustration ID: 1938746143

MosaicML, Led by Naveen Rao, Comes Out of Stealth Aiming to Ease Model Training

October 15, 2021

With more and more enterprises turning to AI for a myriad of tasks, companies quickly find out that training AI models is expensive, difficult and time-consuming. Finding a new approach to deal with those cascading challenges is the aim of a new startup, MosaicML, that just came out of stealth... Read more…

NSF Awards $11M to SDSC, MIT and Univ. of Oregon to Secure the Internet

October 14, 2021

From a security standpoint, the internet is a problem. The infrastructure developed decades ago has cracked, leaked and been patched up innumerable times, leaving vulnerabilities that are difficult to address due to cost Read more…

SC21 Announces Science and Beyond Plenary: the Intersection of Ethics and HPC

October 13, 2021

The Intersection of Ethics and HPC will be the guiding topic of SC21's Science & Beyond plenary, inspired by the event tagline of the same name. The evening event will be moderated by Daniel Reed with panelists Crist Read more…

AWS Solution Channel

Cost optimizing Ansys LS-Dyna on AWS

Organizations migrate their high performance computing (HPC) workloads from on-premises infrastructure to Amazon Web Services (AWS) for advantages such as high availability, elastic capacity, latest processors, storage, and networking technologies; Read more…

Quantum Workforce – NSTC Report Highlights Need for International Talent

October 13, 2021

Attracting and training the needed quantum workforce to fuel the ongoing quantum information sciences (QIS) revolution is a hot topic these days. Last week, the U.S. National Science and Technology Council issued a report – The Role of International Talent in Quantum Information Science... Read more…

Intel Reorgs HPC Group, Creates Two ‘Super Compute’ Groups

October 15, 2021

Following on changes made in June that moved Intel’s HPC unit out of the Data Platform Group and into the newly created Accelerated Computing Systems and Graphics (AXG) business unit, led by Raja Koduri, Intel is making further updates to the HPC group and announcing... Read more…

Royalty-free stock illustration ID: 1938746143

MosaicML, Led by Naveen Rao, Comes Out of Stealth Aiming to Ease Model Training

October 15, 2021

With more and more enterprises turning to AI for a myriad of tasks, companies quickly find out that training AI models is expensive, difficult and time-consuming. Finding a new approach to deal with those cascading challenges is the aim of a new startup, MosaicML, that just came out of stealth... Read more…

Quantum Workforce – NSTC Report Highlights Need for International Talent

October 13, 2021

Attracting and training the needed quantum workforce to fuel the ongoing quantum information sciences (QIS) revolution is a hot topic these days. Last week, the U.S. National Science and Technology Council issued a report – The Role of International Talent in Quantum Information Science... Read more…

Eni Returns to HPE for ‘HPC4’ Refresh via GreenLake

October 13, 2021

Italian energy company Eni is upgrading its HPC4 system with new gear from HPE that will be installed in Eni’s Green Data Center in Ferrera Erbognone (a provi Read more…

The Blueprint for the National Strategic Computing Reserve

October 12, 2021

Over the last year, the HPC community has been buzzing with the possibility of a National Strategic Computing Reserve (NSCR). An in-utero brainchild of the COVID-19 High-Performance Computing Consortium, an NSCR would serve as a Merchant Marine for urgent computing... Read more…

UCLA Researchers Report Largest Chiplet Design and Early Prototyping

October 12, 2021

What’s the best path forward for large-scale chip/system integration? Good question. Cerebras has set a high bar with its wafer scale engine 2 (WSE-2); it has 2.6 trillion transistors, including 850,000 cores, and was fabricated using TSMC’s 7nm process on a roughly 8” x 8” silicon footprint. Read more…

What’s Next for EuroHPC: an Interview with EuroHPC Exec. Dir. Anders Dam Jensen

October 7, 2021

One year after taking the post as executive director of the EuroHPC JU, Anders Dam Jensen reviews the project's accomplishments and details what's ahead as EuroHPC's operating period has now been extended out to the year 2027. Read more…

University of Bath Unveils Janus, an Azure-Based Cloud HPC Environment

October 6, 2021

The University of Bath is upgrading its HPC infrastructure, which it says “supports a growing and wide range of research activities across the University.” 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... 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. 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…

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... Read more…

US Closes in on Exascale: Frontier Installation Is Underway

September 29, 2021

At the Advanced Scientific Computing Advisory Committee (ASCAC) meeting, held by Zoom this week (Sept. 29-30), it was revealed that the Frontier supercomputer is currently being installed at Oak Ridge National Laboratory in Oak Ridge, Tenn. The staff at the Oak Ridge Leadership... 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…

Intel Reorgs HPC Group, Creates Two ‘Super Compute’ Groups

October 15, 2021

Following on changes made in June that moved Intel’s HPC unit out of the Data Platform Group and into the newly created Accelerated Computing Systems and Graphics (AXG) business unit, led by Raja Koduri, Intel is making further updates to the HPC group and announcing... Read more…

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…

Leading Solution Providers

Contributors

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…

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…

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…

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…

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…

The Latest MLPerf Inference Results: Nvidia GPUs Hold Sway but Here Come CPUs and Intel

September 22, 2021

The latest round of MLPerf inference benchmark (v 1.1) results was released today and Nvidia again dominated, sweeping the top spots in the closed (apples-to-ap 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 i Read more…

  • arrow
  • Click Here for More Headlines
  • arrow
HPCwire