address logic error with check for KOKKOS version of hybrid styles (735f9ad5) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "respa.h"
		#include "utils.h"
		#include "suffix.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -265,6 +266,9 @@ void PairHybrid::allocate()
		void PairHybrid::settings(int narg, char **arg)
		{
		if (narg < 1) error->all(FLERR,"Illegal pair_style command");
		if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$"))
		error->all(FLERR,fmt::format("Must use pair_style {}/kk with Kokkos",
		force->pair_style));

		// delete old lists, since cannot just change settings

		@@ -433,9 +437,6 @@ void PairHybrid::coeff(int narg, char **arg)
		if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		if (lmp->kokkos)
		error->all(FLERR,"Must use pair_style hybrid/kk with Kokkos");

		int ilo,ihi,jlo,jhi;
		force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
		force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

+0 −3

Original line number	Diff line number	Diff line
		@@ -33,9 +33,6 @@ void PairHybridOverlay::coeff(int narg, char **arg)
		if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		if (lmp->kokkos)
		error->all(FLERR,"Must use pair_style hybrid/overlay/kk with Kokkos");

		int ilo,ihi,jlo,jhi;
		force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
		force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);