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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error

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Relaxed the error check on molecule moves in parallel. Molecule excha…
This commit is contained in:
Axel Kohlmeyer
2022-03-07 20:24:36 -05:00
committed by GitHub
parent b0dae52e2d 02f6b4c6e8
commit c6b4c418e7
5 changed files with 537 additions and 31 deletions
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9
doc/src/fix_gcmc.rst
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@ -444,8 +444,15 @@ doc page for more info.
Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required.
Only usable for 3D simulations.
Can be run in parallel, but aspects of the GCMC part will not scale
well in parallel. Only usable for 3D simulations.
well in parallel. Currently, molecule translations and rotations
are not supported with more than one MPI process.
It is still possible to do parallel molecule exchange without
translation and rotation moves by setting MC moves to zero
and/or by using mcmoves keyword with *Pmoltrans*=*Pmolrotate*=0.
When using fix gcmc in combination with fix shake or fix rigid,
only GCMC exchange moves are supported, so the argument