diff --git a/doc/src/pair_reaxff.rst b/doc/src/pair_reaxff.rst index 4e88a3585c..d0c333af4b 100644 --- a/doc/src/pair_reaxff.rst +++ b/doc/src/pair_reaxff.rst @@ -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. ---------- diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 6dc2f7685b..39b6221d3d 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -113,7 +113,7 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp) nmax = 0; - list_blocking_flag = 1; + list_blocking_flag = 0; } /* ---------------------------------------------------------------------- */