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Stan Gerald Moore
2022-03-04 13:10:25 -07:00
parent cdeaa83f6d
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15
doc/src/pair_reaxff.rst
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@ -19,13 +19,14 @@ Syntax
.. parsed-literal::
keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* or *list/blocking*
keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* or *tabulate* or *list/blocking*
*checkqeq* value = *yes* or *no* = whether or not to require qeq/reaxff or acks2/reaxff fix
*enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds
*lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction
*safezone* = factor used for array allocation
*mincap* = minimum size for array allocation
*minhbonds* = minimum size use for storing hydrogen bonds
*tabulate* value = size of interpolation table for Lennard-Jones and Coulomb interactions
*list/blocking* value = *yes* or *no* = whether or not to use "blocking" scheme for bond list build
Examples
@ -159,6 +160,13 @@ the Kokkos version, which instead uses a more robust memory allocation
scheme that checks if the sizes of the arrays have been exceeded and
automatically allocates more memory.
The keyword *tabulate* controls the size of interpolation table for
Lennard-Jones and Coulomb interactions. Tabulation may also be set in the
control file (see below). If tabulation is set in both the input script and the
control file, the value in the control file will be ignored. A size of 10000 is
typically used for the interpolation table. A value of 0 means no tabulation
will be used.
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
@ -369,8 +377,9 @@ Related commands
Default
"""""""
The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no,
safezone = 1.2, mincap = 50, minhbonds = 25, list/blocking = yes on CPU, no on GPU.
The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, safezone =
1.2, mincap = 50, minhbonds = 25, tabulate = 0, list/blocking = yes on CPU, no
on GPU.
----------