36 lines
2.0 KiB
Markdown
36 lines
2.0 KiB
Markdown
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# Utility tools for MD-Bench
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**mdBench.c:** Single file version for MD-Bench, used mostly for teaching purposes.
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**run_stub.sh:** Bash script to run the MD-Bench stubbed force calculation for different configurations and evaluate the performance.
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The configuration parameters are:
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*-a <numbers>:* specify the number of atoms per unit cell (the number of neighbors per atom is this value minus 1), the default is 8.
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*-n <numbers>:* timesteps to run the simulation, the default is 200.
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*-nx <numbers>:* number of unit cells in the x dimension, the default is 4.
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*-ny <numbers>:* number of unit cells in the y dimension, the default is 4.
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*-nz <numbers>:* number of unit cells in the z dimension, the default is 2.
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Notice that these parameters can also be specified as lists, which executes the stubbed force calculation several times varying the specific parameter to each element of the list.
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All combinations of parameters are executed!
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For example, the following command:
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```bash
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bash run_stub.sh -a "8 16" -nx "4 8" -ny 8 -nz 4
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```
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Will execute the stubbed force calculation for the following 4 configurations:
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```bash
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1> 8 atoms per unit cell on a 4x8x4 grid of unit cells, 200 timesteps
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2> 16 atoms per unit cell on a 4x8x4 grid of unit cells, 200 timesteps
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3> 8 atoms per unit cell on a 8x8x4 grid of unit cells, 200 timesteps
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4> 16 atoms per unit cell on a 8x8x4 grid of unit cells, 200 timesteps
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```
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The following parameters are also available:
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*-f <frequency>:* CPU frequency in GHz (assure your CPU frequency is fixed by disabling Turbo mode), more performance metrics such as cycles per iteration are displayed if this option is defined.
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*-o <file>:* output file (.txt) for the results, the default is *run_results.txt*.
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*-r <runs>:* number of runs for each configuration (only the values for the best run are displayed), the default is 3.
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**plot_run_stub_data.py:** Python script to plot the data generated by the *run_stub.sh* script. Just provide the name of the .txt file as a parameter and this script generates a corresponding PDF with the same file name.
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