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Revert change of default value for list/blocking

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This commit is contained in:
Stan Gerald Moore
2022-03-03 09:30:16 -07:00
parent 0fbacd4c5d
commit 569147bf11
2 changed files with 5 additions and 4 deletions
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7
doc/src/pair_reaxff.rst
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@ -163,8 +163,9 @@ The keyword *list/blocking* is only supported by the Kokkos version of
ReaxFF and ignored otherwise. Setting the value to *yes* enables the
"blocking" scheme (dynamically building interaction lists) for the
ReaxFF bond neighbor list. This reduces the number of empty
interactions but can reduce performance in some cases (e.g. small
number of atoms/GPU on AMD hardware).
interactions and can improve performance in some cases (e.g. large
number of atoms/GPU on AMD hardware). It is also enabled by default
when running the CPU with Kokkos.
The thermo variable *evdwl* stores the sum of all the ReaxFF potential
energy contributions, with the exception of the Coulombic and charge
@ -369,7 +370,7 @@ Default
"""""""
The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no,
safezone = 1.2, mincap = 50, minhbonds = 25, list/blocking = yes.
safezone = 1.2, mincap = 50, minhbonds = 25, list/blocking = yes on CPU, no on GPU.
----------

2
src/REAXFF/pair_reaxff.cpp
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@ -113,7 +113,7 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp)
nmax = 0;
list_blocking_flag = 1;
list_blocking_flag = 0;
}
/* ---------------------------------------------------------------------- */