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Formulae and units

Benchmarks

Simple Lennard-Jones fluid in 3 dimensions

Parameters:

  • 64,000 particles, number density \rho = 0.2\sigma^3
  • force: lennard_jones_simple (r_c = 2.5\sigma, r_\text{skin} = 0.5\sigma)
  • integrator: verlet (NVE, \delta t^* = 0.002)
Hardware time per MD step and particle steps per second FP precision compilation details
Intel Xeon E5540 626 ns 24.9 double GCC 4.3.4, -O3
NVIDIA Tesla S1070 38.9 ns 402 double-single CUDA 3.2, -arch sm_12
  33.6 ns 465 single CUDA 3.2, -arch sm_12
NVIDIA Tesla S2050 30.4 ns 514 double-single CUDA 3.2, -arch sm_12
  27.1 ns 577 single CUDA 3.2, -arch sm_12

Results were obtained from 1 independent measurement and are based on commit 8eb50a7. Each run consisted of NVT equilibration at T^*=1.5 over \Delta t^*=100 (10⁴ steps), followed by benchmarking 5 times 10⁴ NVE steps in a row.

Supercooled binary mixture (Kob-Andersen)

Parameters:

  • 256,000 particles, number density \rho = 1.2\sigma^3

  • force: lennard_jones with 2 particle spezies (80% A, 20% B)

    (\epsilon_{AA}=1, \epsilon_{AB}=.5, \epsilon_{BB}=1.5, \sigma_{AA}=1, \sigma_{AB}=.88, \sigma_{BB}=.8, r_c = 2.5\sigma, r_\text{skin} = 0.5\sigma)

  • integrator: verlet (NVE, \delta t^* = 0.001)

Hardware time per MD step and particle steps per second FP precision compilation details
Intel Xeon E5540 2.65 µs 1.47 double GCC 4.6.1, -O3
NVIDIA Tesla S1070 68.7 ns 56.9 double-single CUDA 3.2, -arch sm_12
  62.9 ns 62.1 single CUDA 3.2, -arch sm_12
NVIDIA Tesla S2050 45.8 ns 85.5 double-single CUDA 3.2, -arch sm_12
  38.0 ns 103 single CUDA 3.2, -arch sm_12

Results were obtained from 1 independent measurement and are based on commit 6eb10e9. Each run consisted of NVT equilibration at T^*=0.7 over \Delta t^*=100 (2×10⁴ steps), followed by benchmarking 5 times 10⁴ NVE steps in a row.