Benchmarks

The benchmark results were produced by the scripts in examples/benchmarks, e.g.:

examples/benchmarks/generate_configuration.sh lennard_jones
examples/benchmarks/run_benchmark.sh lennard_jones

The Tesla GPUs had ECC enabled, no overclocking or other tweaking was done.

Simple Lennard-Jones fluid in 3 dimensions

Parameters:

  • 64,000 particles, number density \rho = 0.4\sigma^3
  • force: lennard_jones (r_c = 3\sigma, r_\text{skin} = 0.7\sigma)
  • integrator: verlet (NVE, \delta t^* = 0.002)
Hardware time per MD step and particle steps per second FP precision compilation details
Intel Xeon E5-2637v4 750 ns 20.9 double GCC 8.3.0, -O3
NVIDIA Tesla V100-PCI 5.6 ns 2790 double-single CUDA 9.2, -arch compute_61
  5.1 ns 3020 single CUDA 9.2, -arch compute_61
NVIDIA GeForce RTX 2080 S 5.9 ns 2640 double-single CUDA 9.2, -arch compute_61
  5.6 ns 2810 single CUDA 9.2, -arch compute_61
NVIDIA GeForce RTX 2070 7.7 ns 2030 double-single CUDA 9.2, -arch compute_61
  7.0 ns 2220 single CUDA 9.2, -arch compute_61

Results were obtained from 1 independent measurement based on release version 1.0.0. Each run consisted of NVT equilibration at T^*=1.2 over \Delta t^*=100 (10⁴ steps), followed by benchmarking 10⁴ NVE 5 times 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 species (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} = 0.3\sigma, neighbour list occupancy: 70%)

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

Hardware time per MD step and particle steps per second FP precision compilation details
Intel Xeon E5-2637v4 744 ns 5.25 double GCC 10.2.1, -O3
NVIDIA Tesla V100-PCI 3.83 ns 1020 double-single CUDA 9.2, -arch compute_61
  3.65 ns 1070 single CUDA 9.2, -arch compute_61
NVIDIA GeForce RTX 2080 S 5.17 ns 755 double-single CUDA 9.2, -arch compute_61
  4.87 ns 802 single CUDA 9.2, -arch compute_61
NVIDIA GeForce RTX 2070 6.63 ns 589 double-single CUDA 9.2, -arch compute_61
  6.28 ns 621 single CUDA 9.2, -arch compute_61

Results were obtained from 1 independent measurement and are based on release version 1.0.0. Each run consisted of NVT equilibration at T^*=0.7 over \Delta t^*=100 (2×10⁴ steps), followed by benchmarking 10⁴ NVE steps 5 times in a row.