we must not write out per-type pair cutoff when long-range LJ is enabled (0dfb1329) · Commits · 郑智淋 / lammps

src/KSPACE/pair_buck_long_coul_long.cpp

+11 −4

Original line number	Diff line number	Diff line
		@@ -430,11 +430,18 @@ void PairBuckLongCoulLong::write_data(FILE *fp)

		void PairBuckLongCoulLong::write_data_all(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		for (int j = i; j <= atom->ntypes; j++)
		for (int i = 1; i <= atom->ntypes; i++) {
		for (int j = i; j <= atom->ntypes; j++) {
		if (ewald_order & (1<<6)) {
		fprintf(fp,"%d %d %g %g\n",i,j,
		buck_a_read[i][j],buck_rho_read[i][j]);
		} else {
		fprintf(fp,"%d %d %g %g %g\n",i,j,
		buck_a_read[i][j],buck_rho_read[i][j],buck_c_read[i][j]);
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		compute pair interactions

+11 −4

Original line number	Diff line number	Diff line
		@@ -427,11 +427,18 @@ void PairLJLongCoulLong::write_data(FILE *fp)

		void PairLJLongCoulLong::write_data_all(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		for (int j = i; j <= atom->ntypes; j++)
		for (int i = 1; i <= atom->ntypes; i++) {
		for (int j = i; j <= atom->ntypes; j++) {
		if (ewald_order & (1<<6)) {
		fprintf(fp,"%d %d %g %g\n",i,j,
		epsilon_read[i][j],sigma_read[i][j]);
		} else {
		fprintf(fp,"%d %d %g %g %g\n",i,j,
		epsilon_read[i][j],sigma_read[i][j],cut_lj_read[i][j]);
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		compute pair interactions