print warning, when mixed pair coeffs were set explicitly but are not written in data file (18bc3893) · Commits · 郑智淋 / lammps

src/pair.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -86,6 +86,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
		manybody_flag = 0;
		offset_flag = 0;
		mix_flag = GEOMETRIC;
		mixed_flag = 1;
		tail_flag = 0;
		etail = ptail = etail_ij = ptail_ij = 0.0;
		ncoultablebits = 12;
		@@ -251,10 +252,12 @@ void Pair::init()

		cutforce = 0.0;
		etail = ptail = 0.0;
		mixed_flag = 1;
		double cut;

		for (i = 1; i <= atom->ntypes; i++)
		for (j = i; j <= atom->ntypes; j++) {
		if ((i != j) && setflag[i][j]) mixed_flag = 0;
		cut = init_one(i,j);
		cutsq[i][j] = cutsq[j][i] = cut*cut;
		cutforce = MAX(cutforce,cut);

+1 −0

Original line number	Diff line number	Diff line
		@@ -105,6 +105,7 @@ class Pair : protected Pointers {
		int allocated; // 0/1 = whether arrays are allocated
		// public so external driver can check
		int compute_flag; // 0 if skip compute()
		int mixed_flag; // 1 if all itype != jtype coeffs are from mixing

		enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options

+3 −0

Original line number	Diff line number	Diff line
		@@ -303,6 +303,9 @@ void WriteData::force_fields()
		{
		if (force->pair && force->pair->writedata) {
		if (pairflag == II) {
		if ((comm->me == 0) && (force->pair->mixed_flag == 0))
		error->warning(FLERR,"Not all mixed pair coeffs generated from mixing. "
		"Use write_data with 'pair ij' option to store all pair coeffs.");
		fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
		force->pair->write_data(fp);
		} else if (pairflag == IJ) {