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Scientific computing

Folding@Home
Next, we have a slick little Folding@Home benchmark CD created by notfred, one of the members of Team TR, our excellent Folding team. For the unfamiliar, Folding@Home is a distributed computing project created by folks at Stanford University that investigates how proteins work in the human body, in an attempt to better understand diseases like Parkinson's, Alzheimer's, and cystic fibrosis. It's a great way to use your PC's spare CPU cycles to help advance medical research. I'd encourage you to visit our distributed computing forum and consider joining our team if you haven't already joined one.

The Folding@Home project uses a number of highly optimized routines to process different types of work units from Stanford's research projects. The Gromacs core, for instance, uses SSE on Intel processors, 3DNow! on AMD processors, and Altivec on PowerPCs. Overall, Folding@Home should be a great example of real-world scientific computing.

notfred's Folding Benchmark CD tests the most common work unit types and estimates the number of points per day that a CPU could earn for a Folding team member. The CD itself is a bootable ISO. The CD boots into Linux, detects the system's processors and Ethernet adapters, picks up an IP address, and downloads the latest versions of the Folding execution cores from Stanford. It then processes a sample work unit of each type.

On a system with two CPU cores, for instance, the CD spins off a Tinker WU on core 1 and an Amber WU on core 2. When either of those WUs are finished, the benchmark moves on to additional WU types, always keeping both cores occupied with some sort of calculation. Should the benchmark run out of new WUs to test, it simply processes another WU in order to prevent any of the cores from going idle as the others finish. Once all four of the WU types have been tested, the benchmark averages the points per day among them. That points-per-day average is then multiplied by the number of cores on the CPU in order to estimate the total number of points per day that CPU might achieve.

This may be a somewhat quirky method of estimating overall performance, but my sense is that it generally ought to work. We've discussed some potential reservations about how it works here, for those who are interested.

We have, in the past, included results for multiple WU types, but given the fact that per-core performance results are distorted when Hyper-Threading allows multiple threads to be run simultaneously, we've decided simply to report the overall score this time.

If you're into Folding, the Phenom II X6 1090T looks like a very solid choice, with a small advantage over the Core i7-930 in overall points per day across the four types of work units. Our simulated 1055T couldn't play here, since this benchmark runs in Linux and AMD's Overdrive utility runs in Windows.

MyriMatch proteomics
Our benchmarks sometimes come from unexpected places, and such is the case with this one. David Tabb is a friend of mine from high school and a long-time TR reader. He has provided us with an intriguing new benchmark based on an application he's developed for use in his research work. The application is called MyriMatch, and it's intended for use in proteomics, or the large-scale study of protein. I'll stop right here and let him explain what MyriMatch does:

In shotgun proteomics, researchers digest complex mixtures of proteins into peptides, separate them by liquid chromatography, and analyze them by tandem mass spectrometers. This creates data sets containing tens of thousands of spectra that can be identified to peptide sequences drawn from the known genomes for most lab organisms. The first software for this purpose was Sequest, created by John Yates and Jimmy Eng at the University of Washington. Recently, David Tabb and Matthew Chambers at Vanderbilt University developed MyriMatch, an algorithm that can exploit multiple cores and multiple computers for this matching. Source code and binaries of MyriMatch are publicly available.

In this test, 5555 tandem mass spectra from a Thermo LTQ mass spectrometer are identified to peptides generated from the 6714 proteins of S. cerevisiae (baker's yeast). The data set was provided by Andy Link at Vanderbilt University. The FASTA protein sequence database was provided by the Saccharomyces Genome Database.

MyriMatch uses threading to accelerate the handling of protein sequences. The database (read into memory) is separated into a number of jobs, typically the number of threads multiplied by 10. If four threads are used in the above database, for example, each job consists of 168 protein sequences (1/40th of the database). When a thread finishes handling all proteins in the current job, it accepts another job from the queue. This technique is intended to minimize synchronization overhead between threads and minimize CPU idle time.

The most important news for us is that MyriMatch is a widely multithreaded real-world application that we can use with a relevant data set. MyriMatch also offers control over the number of threads used, so we've tested with one to eight threads.

I should mention that performance scaling in MyriMatch tends to be limited by several factors, including memory bandwidth, as David explains:

Inefficiencies in scaling occur from a variety of sources. First, each thread is comparing to a common collection of tandem mass spectra in memory. Although most peptides will be compared to different spectra within the collection, sometimes multiple threads attempt to compare to the same spectra simultaneously, necessitating a mutex mechanism for each spectrum. Second, the number of spectra in memory far exceeds the capacity of processor caches, and so the memory controller gets a fair workout during execution.

Here's how the processors performed.

Two facets of Intel's architecture, Hyper-Threading and an excellent memory subsystem, help grant the Core i7 processors the lead here. Something interesting to note: with six threads active, the Core i7-930 finishes in 78 seconds, two seconds behind the Phenom II X6 1090T. Thing is, the X6 is maxed out and doesn't benefit from spinning off extra threads, while the i7-930 shaves off additional time when going to eight threads across its four cores.

STARS Euler3d computational fluid dynamics
Charles O'Neill works in the Computational Aeroservoelasticity Laboratory at Oklahoma State University, and he contacted us to suggest we try the computational fluid dynamics (CFD) benchmark based on the STARS Euler3D structural analysis routines developed at CASELab. This benchmark has been available to the public for some time in single-threaded form, but Charles was kind enough to put together a multithreaded version of the benchmark for us with a larger data set. He has also put a web page online with a downloadable version of the multithreaded benchmark, a description, and some results here.

In this test, the application is basically doing analysis of airflow over an aircraft wing. I will step out of the way and let Charles explain the rest:

The benchmark testcase is the AGARD 445.6 aeroelastic test wing. The wing uses a NACA 65A004 airfoil section and has a panel aspect ratio of 1.65, taper ratio of 0.66, and a quarter-chord sweep angle of 45º. This AGARD wing was tested at the NASA Langley Research Center in the 16-foot Transonic Dynamics Tunnel and is a standard aeroelastic test case used for validation of unsteady, compressible CFD codes.

The CFD grid contains 1.23 million tetrahedral elements and 223 thousand nodes . . . . The benchmark executable advances the Mach 0.50 AGARD flow solution. A benchmark score is reported as a CFD cycle frequency in Hertz.

So the higher the score, the faster the computer. Charles tells me these CFD solvers are very floating-point intensive, but they're oftentimes limited primarily by memory bandwidth. He has modified the benchmark for us in order to enable control over the number of threads used. Here's how our contenders handled the test with different thread counts.

Although this is a very different sort of application, these results play out similarly to our MyriMatch scores above. This time, however, the X6 1090T can't even match the Core i5-750. Meanwhile, the six-core Gulftown chip is nearly twice as fast as Thuban. Sobering.