508.namd_r
Jim Phillips <jim [at] ks.uiuc.edu>
Theoretical and Computational Biophysics Group
University of Illinois
Urbana-Champaign
Scientific, Structural Biology, Classical Molecular Dynamics Simulation
The 508.namd_r benchmark is derived from the data layout and inner loop of NAMD, a parallel program for the simulation of large biomolecular systems.
Although NAMD scales to over 200,000 cores for very large systems, serial performance is equally important to the over 50,000 users who have downloaded the program over the past decade. Almost all of the runtime is spent calculating inter-atomic interactions in a small set of functions. This set was separated from the bulk of the code to form a compact benchmark for CPU2017.
The file apoa1.input is a 92224 atom simulation of apolipoprotein A-I and is used as a standard NAMD benchmark. This particular file format is created by NAMD 2.9 using the "dumpbench" command, and eliminates the need for file readers and other setup code from the benchmark. Test, train and ref read from the same input file, but run the code for different number of iterations. For ref the code is run for 49 iterations. For training 7 iterations should be used to properly weight pairlist creation and usage.
CPU2017 uses the "--output namd.out" command-line option to produce an output file, namd.out, containing various checksums on the force calculations. These should be consistent across platforms, within roundoff error, and it is used for validation.
The benchmark is written in conservative C++, is quite portable, and the inner loop code (module ComputeNonbondedStd.C) contains no aliasing. The erfc() function is required for startup. On Windows, -DSPEC_NEED_ERFC is defined during compilation to build a version of erfc() for little-endian, 32-bit and 64-bit platforms. This is only needed for startup, and should not affect overall performance.
NAMD was contributed directly to SPEC® by the University of Illinois, and eventually became 508.namd_r.
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