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[Feature Request] Long-range point-dipole solver #70

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akohlmey opened this Issue Jun 2, 2016 · 5 comments

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akohlmey commented Jun 2, 2016

LAMMPS has an Ewald-based long-range dipole solver, but not a more efficient PPPM version. With increasing support for more complex force fields and interest in point dipole polarizable force field, this option would be required for simulating larger systems efficiently.

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stanmoore1 Mar 7, 2017

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I worked on this some and have some unfinished code if anyone wants a copy. I'll probably work on it more in the future but not for a while (I was working on it in my free time).

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stanmoore1 commented Mar 7, 2017

I worked on this some and have some unfinished code if anyone wants a copy. I'll probably work on it more in the future but not for a while (I was working on it in my free time).

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stanmoore1 May 17, 2017

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I have a branch of the unfinished code here: https://github.com/stanmoore1/lammps/tree/pppm_dipole. It still needs some work.

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stanmoore1 commented May 17, 2017

I have a branch of the unfinished code here: https://github.com/stanmoore1/lammps/tree/pppm_dipole. It still needs some work.

@akohlmey akohlmey changed the title from Long-range point-dipole solver to [Feature Request] Long-range point-dipole solver Mar 20, 2018

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stanmoore1 May 9, 2018

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We now have some funding for this, so I'm going to start working on it soon.

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stanmoore1 commented May 9, 2018

We now have some funding for this, so I'm going to start working on it soon.

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stanmoore1 Jul 19, 2018

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The code in https://github.com/stanmoore1/lammps/tree/spin_pppm now works correctly for point dipoles (as far as I can tell). Charge-dipole interactions haven't been implemented yet, and will probably have to wait for a while. I need to clean up/refactor the code to a state that could be merged into LAMMPS.

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stanmoore1 commented Jul 19, 2018

The code in https://github.com/stanmoore1/lammps/tree/spin_pppm now works correctly for point dipoles (as far as I can tell). Charge-dipole interactions haven't been implemented yet, and will probably have to wait for a while. I need to clean up/refactor the code to a state that could be merged into LAMMPS.

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stanmoore1 Aug 13, 2018

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Added a PR for this, see #1053.

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stanmoore1 commented Aug 13, 2018

Added a PR for this, see #1053.

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