Lighting a Fire Under Combustion Simulation

By Michael Feldman

June 1, 2011

Combustion simulation might seem like the ultimate in esoteric technologies, but auto companies, aircraft firms and fuel designers need increasingly sophisticated software to serve the needs of 21st century engine designs. And as government and industry demand better fuel efficiency and cleaner emissions, combustion software has become a hot topic.

HPCwire recently got the opportunity to take a look at Reaction Design, one of the premier makers of combustion simulation software, and talk with its CEO, Bernie Rosenthal.

A privately-funded company based in San Diego, Reaction Design has been around since 1995 and today employs about 30 people. Its claim to fame is providing state-of-the-art combustion simulation by bringing high-fidelity computational chemistry into the realm of computational fluid dynamics (CFD).

As with many types of computer aided engineering, the idea behind combustion simulation is to allow companies to replace millions of dollars in physical mockups and experiments with software models. According to Rosenthal, that requires sophisticated algorithms plus an intimate understanding of the different types of engines and fuels used by industry. The goal is to predict the thermodynamic behavior of combustion as well as the undesirable byproducts — carbon soot, nitrous oxide compounds (NOx), unburnt hydrocarbons, and carbon monoxide.

As far as the chemistry goes, Reaction Design developed its core competency early on. A couple of years after it was founded, the company acquired exclusive rights to a chemistry kinetics solver from Sandia National Laboratories, which the lab had developed to simulate rocket plumes and missile reactor designs. In conjunction with the software, Reaction Design picked up some of the key Sandia developers and brought them on-board. The solver was subsequently productized into CHEMKIN, the package that forms the basis of most of Reaction Design’s software offerings.

What sets Reaction Design apart is their ability to combine their computational chemistry codes with third-party CFD packages for combustion simulation. According to Rosenthal, they are the only vendor that combines the two components with a level of detail that he refers to as “real fuel modeling.”

Engine fuels are not simple formulations. Even refined gasoline is made up of thousands of different molecules that interact with each other during the combustion process. “Over the last 15 years that CFD has been available, most simulations have been approximating that fuel as one molecule,” notes Rosenthal. In general, he says, those simple simulations have worked. At least they did a good enough job to provide a 90 percent reduction in undesirable byproducts.

But emission standards now mandate combustion byproducts in the parts-per-million or even parts-per-billion range, which can be an expensive proposition for the end user. For example, a $65 thousand diesel engine could require a $15,000 after-treatment system just to deal with undesirable tailpipe emissions. In addition, the need for better fuel efficiency as well as the changing nature of the fuel itself — which can be anything from standard gasoline, to diesel, ethanol, liquified natural gas, biodiesel, propane, rapeseed oil, or some combination thereof — necessitates a more complex engine design.

To model all this in software requires a lot of number crunching. That’s especially true in the realm of turbine engines, which have very large geometries. Even with the benefit of parallelization on a medium-sized cluster with a dozen or two CPUs, a CFD simulation using a multi-million cell computational mesh requires multiple days of run-time execution — and that’s without any complex chemistry involved. “These guys were taking around a week to get an answer for a single cycle of the combustor,” says Rosenthal.

Reaction Design’s initial approach for the turbine engine community was to hook their existing chemistry solver onto CFD codes like FLUENT, STAR-CD and CFX, which are the ones most commonly used by manufacturers. Essentially they mapped the chemistry kinetics onto the CFD by splitting the combustion into a number of distinct regions, applying the chemistry to the CFD output, and then aggregating the results. The ensuing product, ENERGICO, is now used by a number of turbine firms, including the world’s largest gas turbine manufacturer for aircraft and power generation.

The problem was that this approach didn’t really offer true CFD-chemistry integration, and that is what automobile companies and other internal combustion engine manufacturers were demanding. This sector has traditionally looked to HPC to reduce compute times and increase capability by running their simulations on ever-larger and more powerful clusters. In general, simulation times for a combustion cycle were in the 8 to 12 hour range, meaning designers could initiate on an overnight run and analyze the results in the morning.

But newer engine designs, more complex injection and pressure schemes, and stricter emission requirements meant the simulations would have to do a lot more computation. Not only did the manufacturers want real fuel chemistry to be a part of this, they also wanted to keep their half-day simulation times.

Unfortunately, such chemistry is quite compute-intensive. According to Rosenthal, 80 to 90 percent of the run-time was going to be spent in the chemistry computation if they used their existing algorithms. So the Reaction Design developers took a second look at their software and were able to squeeze a 10-fold improvement in the algorithmic performance.

But even that wasn’t enough to keep the simulation run-times in the overnight realm. To accomplish that, they needed to parallelize their algorithms, which they did in typical MPI fashion. By doing so, users could scale the chemistry computation linearly just by adding more compute nodes, at least for moderate-sized clusters.

The second part to the solution was to merge the chemistry and CFD codes. There was just one problem: Reaction Design had no in-house CFD code, so they had to develop their own. The company now offers this as a standalone product called CHEMKIN CFD.

But the chemistry-integrated version, called FORTE, was the real breakthrough. It’s a complete HPC solution that supports advanced, 3D internal combustion engine design with real fuel chemistry hooked into a CFD solver. FORTE was officially announced in April, and a number of large auto firms in the US, Europe and Japan have already signed on, says Rosenthal.

FORTE may well scale up into hundreds of nodes, which would put simulation run-times into the 60-minute realm. But most manufacturers would probably use such large clusters to run multiple simulations using different parameters, rather than opt for shorter turnarounds on a single design run. The company’s next step is to see if they can scale their integrated CFD-chemistry approach to the larger geometries of the turbine engine, and offer a FORTE-like product for that industry.

Beyond that, Rosenthal is looking at GPU computing to further accelerate their codes. At this point, he’s wondering if he should invest development cycles in CUDA or OpenCL technology or wait for higher-level development tools to offer a more transparent way to tap into GPUs. Like most developers, he would rather the compiler and runtime do the heavy lifting in order to simplify any GPU-specific source code changes on his part. “But the real question to me is: what do my customers have?” says Rosenthal. “And they don’t have these… yet.”

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!

Pattern Computer – Startup Claims Breakthrough in ‘Pattern Discovery’ Technology

May 23, 2018

If it weren’t for the heavy-hitter technology team behind start-up Pattern Computer, which emerged from stealth today in a live-streamed event from San Francisco, one would be tempted to dismiss its claims of inventing Read more…

By John Russell

Silicon Startup Raises ‘Prodigy’ for Hyperscale/AI Workloads

May 23, 2018

There's another silicon startup coming onto the HPC/hyperscale scene with some intriguing and bold claims. Silicon Valley-based Tachyum Inc., which has been emerging from stealth over the last year and a half, is unveili Read more…

By Tiffany Trader

Scientists Conduct First Quantum Simulation of Atomic Nucleus

May 23, 2018

OAK RIDGE, Tenn., May 23, 2018—Scientists at the Department of Energy’s Oak Ridge National Laboratory are the first to successfully simulate an atomic nucleus using a quantum computer. The results, published in Ph Read more…

By Rachel Harken, ORNL

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…

First Xeon-FPGA Integration Launched by Intel

May 22, 2018

Ever since Intel’s acquisition of FPGA specialist Altera in 2015 for $16.7 billion, it’s been widely acknowledged that some day, Intel would release a processor that integrates its mainstream Xeon CPU server chip wit Read more…

By Doug Black

Pattern Computer – Startup Claims Breakthrough in ‘Pattern Discovery’ Technology

May 23, 2018

If it weren’t for the heavy-hitter technology team behind start-up Pattern Computer, which emerged from stealth today in a live-streamed event from San Franci Read more…

By John Russell

Silicon Startup Raises ‘Prodigy’ for Hyperscale/AI Workloads

May 23, 2018

There's another silicon startup coming onto the HPC/hyperscale scene with some intriguing and bold claims. Silicon Valley-based Tachyum Inc., which has been eme Read more…

By Tiffany Trader

Japan Meteorological Agency Takes Delivery of Pair of Crays

May 21, 2018

Cray has supplied two identical Cray XC50 supercomputers to the Japan Meteorological Agency (JMA) in northwestern Tokyo. Boasting more than 18 petaflops combine 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

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

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

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

Leading Solution Providers

SC17 Booth Video Tours Playlist

Altair @ SC17


AMD @ SC17


ASRock Rack @ SC17

ASRock Rack



DDN Storage @ SC17

DDN Storage

Huawei @ SC17


IBM @ SC17


IBM Power Systems @ SC17

IBM Power Systems

Intel @ SC17


Lenovo @ SC17


Mellanox Technologies @ SC17

Mellanox Technologies

Microsoft @ SC17


Penguin Computing @ SC17

Penguin Computing

Pure Storage @ SC17

Pure Storage

Supericro @ SC17


Tyan @ SC17


Univa @ SC17


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

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

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

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

Hennessy & Patterson: A New Golden Age for Computer Architecture

April 17, 2018

On Monday June 4, 2018, 2017 A.M. Turing Award Winners John L. Hennessy and David A. Patterson will deliver the Turing Lecture at the 45th International Sympo Read more…

By Staff

Part One: Deep Dive into 2018 Trends in Life Sciences HPC

March 1, 2018

Life sciences is an interesting lens through which to see HPC. It is perhaps not an obvious choice, given life sciences’ relative newness as a heavy user of H Read more…

By John Russell

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