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Smoothed Dissipative Particle Dynamics #1184

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merged 10 commits into from Nov 8, 2018

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DiscreteLogarithm commented Oct 30, 2018

Purpose

Smoothed dissipative particle dynamics package. Adds pair sdpd/taitwater/isothermal for isothermal SDPD simulations of water. Also adds fix meso/move to move SPH/SDPD particles with prescribed velocities and fix rigid/meso to constrain clusters of SPH/SDPD particles to move as rigid bodies.

Author(s)

Morteza Jalalvand

Backward Compatibility

No issues.

Implementation Notes

Ensembles of simulations measuring translational and rotational diffusion coefficients of sphere were performed and the results agrees with the theory. Also velocity and angular velocity autocorrelation functions showed power-law decay behaviour (with correct exponent) agreeing with theories that take hydrodynamic interactions into account. Results of tests will be published in a future paper.

No other feature of LAMMPS will be affected.

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines (mostly)

Further Information, Files, and Links

Original SDPD paper:
doi.org/10.1103/PhysRevE.67.026705

@akohlmey akohlmey requested a review from sjplimp Nov 5, 2018

@akohlmey akohlmey added the enhancement label Nov 7, 2018

@akohlmey akohlmey requested a review from stanmoore1 Nov 7, 2018

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akohlmey commented Nov 7, 2018

@sjplimp please note, that changes to USER-SPH included here are from me. They fix issues that were inherited by USER-SDPD from that package, so it seemed logical to address them together.

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DiscreteLogarithm commented Nov 7, 2018

@akohlmey
Thanks for the improvements

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sjplimp left a comment

looks fine - only cosmetic changes to USER-SPH, correct?

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akohlmey commented Nov 8, 2018

@sjplimp the removal of the Pair::single() function is a borderline case. It is technically speaking not a cosmetic change, but on the other hand, it would return force and energy 0, which is certainly bogus and thus any usage of the single method should trigger an error, as it does now.

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sjplimp commented Nov 8, 2018

@akohlmey I agree with your logic.

Merge branch 'master' into sdpd to resolve merge conflicts
# Conflicts:
#	cmake/CMakeLists.txt
#	src/Makefile

@akohlmey akohlmey self-requested a review Nov 8, 2018

@akohlmey akohlmey merged commit cbae3b5 into lammps:master Nov 8, 2018

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