Pair hpmc angular step potential #1728
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Validation tests run on 853ba7c merged with the step potential branch: glotzerlab/hoomd-validation#89
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melodyyzh
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joaander and
tommy-waltmann
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tommy-waltmann
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Mar 7, 2024
joaander
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Mar 7, 2024
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Thanks!
I revised the documentation directly. My other suggestions are below.
I also benchmarked the code to confirm that cos and a non-inlined maskingFunction are indeed performance penalties:
76.71% python3 _hpmc.cpython-311-x86_64-linux-gnu.so [.] hoomd::hpmc::IntegratorHPMCMono<hoomd::hpmc::ShapeSphere>::update(unsigne◆
5.64% python3 _hpmc.cpython-311-x86_64-linux-gnu.so [.] hoomd::hpmc::PairPotentialAngularStep::maskingFunction(double, hoomd::vec▒
2.86% python3 libm.so.6 [.] __cos_fma ▒
1.26% python3 _hpmc.cpython-311-x86_64-linux-gnu.so [.] void hoomd::hpmc::move_rotate<3u, hoomd::RandomGenerator>(hoomd::quat<dou▒
1.08% python3 _hoomd.cpython-311-x86_64-linux-gnu.so [.] hoomd::SFCPackTuner::generateTraversalOrder(int, int, int, int, int, unsi▒
0.97% python3 _hpmc.cpython-311-x86_64-linux-gnu.so [.] hoomd::hpmc::PairPotentialAngularStep::energy(double, hoomd::vec3<double>▒
0.60% python3 [unknown]
perf reports these two methods as the top two after the main MC update method.
joaander
requested changes
Mar 7, 2024
Co-authored-by: Joshua A. Anderson <[email protected]>
tommy-waltmann
requested changes
Mar 11, 2024
Co-authored-by: Tommy Waltmann <[email protected]>
…lue into pair-hpmc-angularStep
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tommy-waltmann
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Mar 18, 2024
joaander
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Description
This PR adds angular step potential to the hpmc pair potential class.
Motivation and context
CPPotential will be replaced by the new class of pair potentials in hoomd-blue in the version 4.6 release with the removal of llvm's JIT engine. AngularStep potential is a type of pair potential that includes an isotropic component (e.g., LJ) and an angular step function that describes the patch interaction.
Partially Resolves #1652
How has this been tested?
In progress of writing validation tests.
Change log
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.