{ "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.''')" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "collapsed": true }, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.6.4" } }, "nbformat": 4, "nbformat_minor": 1 }