diff --git a/doc/src/pair_reaxff.rst b/doc/src/pair_reaxff.rst index d0c333af4b..4640307105 100644 --- a/doc/src/pair_reaxff.rst +++ b/doc/src/pair_reaxff.rst @@ -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. ----------