Concave particle pressure validation #61
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tcmoore3
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a team,
SchoeniPhlippsn and
joaander
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a team and
SchoeniPhlippsn
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joaander
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Aug 23, 2023
hoomd_validation/init.py
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| subprojects = [alj_2d, lj_fluid, lj_union, hard_disk, hard_sphere] | ||
| subprojects = [ | ||
| alj_2d, lj_fluid, lj_union, hard_disk, hard_sphere, simple_polygon |
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| alj_2d, lj_fluid, lj_union, hard_disk, hard_sphere, simple_polygon | |
| alj_2d, lj_fluid, lj_union, hard_disk, hard_sphere, simple_polygon, |
And run pre-commit to format one item per line.
hoomd_validation/simple_polygon.py
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| # Copyright (c) 2022-2023 The Regents of the University of Michigan. | ||
| # Part of HOOMD-blue, released under the BSD 3-Clause License. | ||
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| """Hard disk equation of state validation test.""" |
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| """Hard disk equation of state validation test.""" | |
| """Simple polygon equation of state validation test.""" |
hoomd_validation/simple_polygon.py
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| # reference statepoint from: http://dx.doi.org/10.1016/j.jcp.2013.07.023 | ||
| # Assume the same pressure for a 128**2 system as this is in the fluid | ||
| # from first test: mean +- std_err_means = | ||
| # 6.205344838518146 +- 0.0011239315686705335 | ||
| # based on nvt sims at density = 0.75 over 32 replicas |
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hoomd_validation/simple_polygon.py
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| RANDOMIZE_STEPS = 20_000 | ||
| EQUILIBRATE_STEPS = 100_000 | ||
| RUN_STEPS = 2_500_000 | ||
| RESTART_STEPS = RUN_STEPS // 10 |
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| RESTART_STEPS = RUN_STEPS // 10 | |
| RESTART_STEPS = RUN_STEPS // 50 |
Shorten the restart period from ~30 minutes down to ~6 (tested on cheme-hodges).
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Here are the results from the GPU jobs run on Delta. |
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Description
Performs cross validation using NVT and NPT simulations of a hard particle with a concave shape. Computes the pressure in NVT simulations, and then runs NPT simulations and calculates the density the mean pressure.
Motivation and context
Validates the implementation of the SDF-based pressure calculation where the expansive contribution to the pressure is nonzero (i.e., for non-convex hard particles).
Resolves #43
How has this been tested?
Ran on PSC-Bridges2. Results:
Checklist:
CONTRIBUTORS.md) in the pull request source branch.