Table Of Contents

Benchmarks
- Simple Lennard-Jones fluid in 3 dimensions
- Supercooled binary mixture (Kob-Andersen)

Previous topic

Next topic

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.