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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.

A nice result, but I should note that you can probably expect to accumulate many more points per day if you use the SMP client for Folding. I'm hoping notfred will succumb and change the benchmark to use the SMP client soon. If not, we may have to retire this test, since the SMP client seems to be what everyone is using these days.

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.

The drop from 59 seconds with the Core i7-975 to 41 seconds with the 980X is pretty darned good for a benchmark that purports to be largely bound by memory bandwidth. Gulftown is efficient enough with its memory accesses, perhaps in part due to its larger cache, to extract more performance from its additional 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 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.

Hmm, what was I saying above about memory bandwidth, efficiency, and caches? The same must apply here, where the 980X's performance again scales up awfully well. AMD's fastest Phenom II achieves well under half the computational rate of the i7-980X.