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spaffy edited this page Feb 29, 2012 · 1 revision

MD - Molecular Dynamics

Description: Measures performance for an nbody computation (the Lennard-Jones potential from molecular dynamics). The benchmark uses a neighbor-list algorithm (found in production MD codes like LAMMPS). The test problem is N atoms distributed uniformly at random in a cubic domain.

Problem Sizes: (number of atoms) 12288, 24576, 36864, 73728

Precision: Both

Includes PCIe Transfer Time: Included in [testName]_PCIe measurements

Specific Tests

  • MD-LJ - Reports the performance of the single precision Lennard Jones acceleration calculation in GFLOPS/s
  • MD-LJ-Bandwidth - Reports the performance of the single precision Lennard Jones calculation in GB/s
  • MD-LJ-DP - Reports the performance of the double precision Lennard Jones acceleration calculation in GFLOPS/s
  • MD-LJ-DP-Bandwidth - Reports the performance of the double precision Lennard Jones calculation in GB/s
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