{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import util\n",
"import os\n",
"from IPython.core.display import Markdown\n",
"benchmark = 'triblock-copolymer'"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"scrolled": false
},
"outputs": [
{
"data": {
"text/markdown": [
"# triblock-copolymer benchmark\n",
"\n",
"The triblock copolymer benchmark runs a system of A10-B7-A10 triblock copolymers that form\n",
"spherical micelles which organize into a bcc phase. This model is used in the research article:\n",
"[Anderson, JA et. al. - Coarse-Grained Simulations of Gels of Nonionic Multiblock Copolymers with Hydrophobic Groups. Macromolecules, 39(15):5143–5151, July 2006.](http://dx.doi.org/10.1021/ma061120f)\n",
"\n",
"\n",
"\n",
"Parameters:\n",
"\n",
"* $N = 64017$\n",
"* $\\rho = 0.382$\n",
"* Lennard-Jones pair force\n",
" * $r_\\mathrm{cut} = 3.0$\n",
" * $\\epsilon = 1.0$\n",
" * $\\sigma = 1.0$\n",
" * $\\alpha_\\mathrm{AA}=0$, $\\alpha_\\mathrm{AB}=0$, $\\alpha_\\mathrm{BB}=1$\n",
"* Harmonic bond force\n",
" * $k = 330$\n",
" * $r_0 = 0.84$\n",
"* Integration: Nosé-Hoover NVT\n",
" * $T=1.2$\n",
" * $\\tau=0.5$\n",
" * $\\delta t = 0.005$\n"
],
"text/plain": [
""
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"Markdown(open(os.path.join(benchmark, 'README.md'), 'r').read())"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Performance data\n",
"\n",
"Performance results are reported in hours to complete ten million time steps."
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {
"scrolled": true
},
"outputs": [
{
"data": {
"text/markdown": [
"| Date | System | Compiler | CUDA | HOOMD | Precision | N | CPU | GPU | Ranks | Time for 10e6 steps (hours)|\n",
"|------|--------|----------|------|-------|-----------|---|-----|-----|-------|---------------:|\n",
"| 2018/01/15 | comet | gcc 4.9.2 | 8.0 | 2.2.2 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz | **Tesla P100-PCIE-16GB** | 1 | 1.83 |\n",
"| 2016/10/23 | psg | gcc 4.8.5 | 8.0 | 2.1.1 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla P100-PCIE-16GB** | 1 | 1.79 |\n",
"| 2016/10/23 | psg | gcc 4.8.5 | 8.0 | 2.1.1 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla K80** | 1 | 4.61 |\n",
"| 2016/10/23 | psg | gcc 4.8.5 | 8.0 | 2.1.1 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla K40m** | 1 | 4.98 |\n",
"| 2016/10/23 | psg | gcc 4.8.5 | 8.0 | 2.1.1 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla M40 24GB** | 1 | 9.81 |\n",
"| 2016/10/12 | psg | gcc 4.8.5 | 8.0 | 2.1.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla P100-PCIE-16GB** | 1 | 1.80 |\n",
"| 2016/10/12 | psg | gcc 4.8.5 | 8.0 | 2.1.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla K80** | 1 | 4.67 |\n",
"| 2016/10/13 | psg | gcc 4.8.5 | 7.5 | 2.1.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla K40m** | 1 | 5.00 |\n",
"| 2016/10/13 | psg | gcc 4.8.5 | 7.5 | 2.1.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2698 v3 @ 2.30GHz | **Tesla M40 24GB** | 1 | 9.84 |\n",
"| 2016/09/13 | collins | gcc 4.8.5 | 7.5 | 2.0.3 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla K40c** | 1 | 4.25 |\n",
"| 2016/09/13 | collins | gcc 4.8.5 | 7.5 | 2.0.3 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **TITAN X** | 1 | 5.82 |\n",
"| 2016/09/13 | collins | gcc 4.8.5 | 7.5 | 2.0.3 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Quadro M6000** | 1 | 10.73 |\n",
"| 2016/09/13 | collins | gcc 4.8.5 | 7.5 | 2.0.3 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **GeForce GTX 680** | 1 | 16.60 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Quadro M6000** | 1 | 2.32 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla K40c** | 1 | 3.51 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla K40c** | 1 | 4.51 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **GeForce GTX 680** | 1 | 5.45 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla C2070** | 1 | 9.31 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Quadro M6000** | 1 | 12.73 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla C2070** | 1 | 13.05 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.3.0 | double | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **GeForce GTX 680** | 1 | 16.91 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.2.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Quadro M6000** | 1 | 2.39 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.2.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla K40c** | 1 | 3.56 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.2.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **GeForce GTX 680** | 1 | 5.55 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.2.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla C2070** | 1 | 9.54 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.1.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Quadro M6000** | 1 | 1.81 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.1.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla K40c** | 1 | 2.74 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.1.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **GeForce GTX 680** | 1 | 3.81 |\n",
"| 2015/12/14 | collins | gcc 4.9.3 | 7.5 | 1.1.1 | single | 64,017 | Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz | **Tesla C2070** | 1 | 7.20 |\n"
],
"text/plain": [
""
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"rows = util.read_rows(benchmark)\n",
"table = util.make_table(rows)\n",
"Markdown(table)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {
"scrolled": true
},
"outputs": [
{
"data": {
"text/html": [
"\n",
"The raw code for this IPython notebook is by default hidden for easier reading.To toggle on/off the raw code, click here."
],
"text/plain": [
""
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"from IPython.display import HTML\n",
"\n",
"#Hide code blocks\n",
"HTML('''\n",
"The raw code for this IPython notebook is by default hidden for easier reading.To toggle on/off the raw code, click here.''')"
]
},
{
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