disallow per substyle special bond factors with certain suffix styles (d0eb41b6) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@
		#include "error.h"
		#include "respa.h"
		#include "utils.h"
		#include "suffix.h"

		using namespace LAMMPS_NS;

		@@ -919,6 +920,12 @@ void PairHybrid::modify_special(int m, int /narg/, char **arg)
		special[2] = force->numeric(FLERR,arg[2]);
		special[3] = force->numeric(FLERR,arg[3]);

		// have to cast to PairHybrid to work around C++ access restriction

		if (((PairHybrid *)styles[m])->suffix_flag & (Suffix::INTEL\|Suffix::GPU))
		error->all(FLERR,"Pair_modify special is not compatible with "
		"suffix version of hybrid substyle");

		if (strcmp(arg[0],"lj/coul") == 0) {
		if (!special_lj[m]) special_lj[m] = new double[4];
		if (!special_coul[m]) special_coul[m] = new double[4];