atom type to element mapping is not done correctly. for now require exactly... (04cc5df2) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_meam_spline.cpp

+16 −3

Original line number	Diff line number	Diff line
		@@ -348,6 +348,7 @@ void PairMEAMSpline::allocate()
		zero_atom_energies = new double[n];

		map = new int[n+1];
		for (int i=0; i <= n; ++i) map[i] = -1;
		}

		/* ----------------------------------------------------------------------
		@@ -400,7 +401,7 @@ void PairMEAMSpline::coeff(int narg, char **arg)
		if (strcmp(arg[i],elements[j]) == 0)
		break;
		if (j < nelements) map[i-2] = j;
		else error->all(FLERR,"No matching element in EAM potential file");
		else error->all(FLERR,"No matching element in meam/spline potential file");
		}
		}
		// clear setflag since coeff() called once with I,J = * *
		@@ -419,8 +420,17 @@ void PairMEAMSpline::coeff(int narg, char **arg)
		setflag[i][j] = 1;
		count++;
		}

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");

		// check that each element is mapped to exactly one atom type

		for (int i = 0; i < nelements; i++) {
		count = 0;
		for (int j = 1; j <= n; j++)
		if (map[j] == i) count++;
		if (count != 1)
		error->all(FLERR,"Pair style meam/spline requires one atom type per element");
		}
		}

		#define MAXLINE 1024
		@@ -480,7 +490,10 @@ void PairMEAMSpline::read_file(const char* filename)
		}

		nmultichoose2 = ((nelements+1)*nelements)/2;
		// allocate!!

		if (nelements != atom->ntypes)
		error->all(FLERR,"Pair style meam/spline requires one atom type per element");

		allocate();

		// Parse spline functions.