(3f3e9969) · Commits · 郑智淋 / lammps

src/CLASS2/dihedral_class2.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -58,7 +58,7 @@ class DihedralClass2 : public Dihedral {

		/* ERROR/WARNING messages:

		W: Dihedral problem: %d %ld %ld %ld %ld %ld
		W: Dihedral problem: %d %ld %d %d %d %d

		Conformation of the 4 listed dihedral atoms is extreme; you may want
		to check your simulation geometry.

+1 −1

Original line number	Diff line number	Diff line
		@@ -53,7 +53,7 @@ class ImproperClass2 : public Improper {

		/* ERROR/WARNING messages:

		W: Improper problem: %d %ld %ld %ld %ld %ld
		W: Improper problem: %d %ld %d %d %d %d

		Conformation of the 4 listed improper atoms is extreme; you may want
		to check your simulation geometry.

+1 −1

Original line number	Diff line number	Diff line
		@@ -1025,7 +1025,7 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
		{
		// allocate memory
		if (*test_descriptor_string != 0)
		error->all(FLERR, "test_descriptor_string already allocated");
		error->all(FLERR, "Test_descriptor_string already allocated");
		// assuming 75 lines at 100 characters each (should be plenty)
		test_descriptor_string = new char[10075];
		// initialize

+2 −1

Original line number	Diff line number	Diff line
		@@ -1005,7 +1005,8 @@ void MSM::set_grid_global()
		}

		if (flag && gridflag && me == 0)
		error->warning(FLERR,"Number of MSM mesh points changed to be a multiple of 2");
		error->warning(FLERR,
		"Number of MSM mesh points changed to be a multiple of 2");

		// adjust Coulombic cutoff to give desired error (if requested)

+3 −2

Original line number	Diff line number	Diff line
		@@ -516,7 +516,8 @@ void PPPMDisp::init()

		// adjust g_ewald_6

		if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6) adjust_gewald_6();
		if (!gewaldflag_6 && accuracy_kspace_6 == accuracy_real_6)
		adjust_gewald_6();

		// calculate the final accuracy

		@@ -3640,7 +3641,7 @@ void PPPMDisp::set_n_pppm_6()

		// break loop if the accuracy has been reached or too many loops have been performed
		if (df_kspace <= acc_kspace) break;
		if (count > 500) error->all(FLERR, "Could not compute grid size for Dispersion!");
		if (count > 500) error->all(FLERR, "Could not compute grid size for Dispersion");
		h *= 0.95;
		h_x = h_y = h_z = h;
		}