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Merge pull request #3603 from jrgissing/reaxff-species-delete-rate

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reaxff/species delete rate limit
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Axel Kohlmeyer
2023-01-25 13:25:34 -05:00
committed by GitHub
parent 67a0c4e1a2 93b96f7cbf
commit 83f6b6aa40
3 changed files with 86 additions and 4 deletions
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11
doc/src/fix_reaxff_species.rst
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@ -39,6 +39,9 @@ Syntax
*masslimit* value = massmin massmax
massmin = minimum molecular weight of species to delete
massmax = maximum molecular weight of species to delete
*delete_rate_limit* value = Nlimit Nsteps
Nlimit = maximum number of deletions allowed to occur within interval
Nsteps = the interval (number of timesteps) over which to count deletions
Examples
""""""""
@ -142,7 +145,13 @@ When using the *masslimit* keyword, each line of the *filedel* file
contains the timestep on which deletions occurs, followed by how many
of each species are deleted (with quantities preceding chemical
formulae). The *specieslist* and *masslimit* keywords cannot both be
used in the same *reaxff/species* fix.
used in the same *reaxff/species* fix. The *delete_rate_limit*
keyword can enforce an upper limit on the overall rate of molecule
deletion. The number of deletion occurrences is limited to Nlimit
within an interval of Nsteps timesteps. When using the
*delete_rate_limit* keyword, no deletions are permitted to occur
within the first Nsteps timesteps of the first run (after reading a
either a data or restart file).
----------