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Add energy decomposition (with PME) #1109

Merged
merged 219 commits into from
Oct 18, 2024
Merged

Add energy decomposition (with PME) #1109

merged 219 commits into from
Oct 18, 2024

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drroe
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@drroe drroe commented Oct 18, 2024

Version 6.29.4.

Adds a new action command, enedecomp, which allows per-atom energy decomposition of a system:

  [help enedecomp]
        [<name>] [<mask>] [out <filename>]
        [ pme [cut <cutoff>] [dsumtol <dtol>] [ewcoeff <coeff>]
              [erfcdx <dx>] [skinnb <skinnb>] [ljswidth <width>]
              [order <order>] [nfft <nfft1>,<nfft2>,<nfft3>]

To make this work well under the hood and to avoid unnecessary duplication of code from the energy action, the entire Ewald framework was rewritten. There is also now a template class called PairListTemplate which can be assigned an "engine" class which should simplify (I hope) usage of pair lists going forward and replaces (and should be more robust than) the old hacky include/define framework (PairListLoop.h). I also managed to get about a 30% speedup over the old serial code for PME (so yay!).

The cool thing about this is that thanks to @andysim 's helPME library, we can fully decompose the nonbonded energies with PME, which is something that I think even SANDER doesn't do. I don't quite have the LJ PME decomposition fully working yet (I'm doing something wrong with the reciprocal term) but that's coming soon. This ended up taking about twice as long as I wanted to, but I think it will be worth it in the long run.

This can be sped up both via OpenMP and MPI. Adds a test, updates the manual.

@drroe drroe added enhancement new action New Command New command for cpptraj labels Oct 18, 2024
@drroe drroe self-assigned this Oct 18, 2024
@drroe drroe merged commit addb723 into Amber-MD:master Oct 18, 2024
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@drroe drroe deleted the ene.decomp branch October 18, 2024 20:07
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