USER-INTEL: Bug fix for case where a bond/angle/dihedral/improper style is... (bb141aaa) · Commits · 郑智淋 / lammps

src/USER-INTEL/angle_charmm_intel.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -336,7 +336,7 @@ void AngleCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
		const int bp1 = atom->nangletypes + 1;
		fc.set_ntypes(bp1,memory);

		for (int i = 0; i < bp1; i++) {
		for (int i = 1; i < bp1; i++) {
		fc.fc[i].k = k[i];
		fc.fc[i].theta0 = theta0[i];
		fc.fc[i].k_ub = k_ub[i];

+1 −1

Original line number	Diff line number	Diff line
		@@ -318,7 +318,7 @@ void AngleHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
		const int bp1 = atom->nangletypes + 1;
		fc.set_ntypes(bp1,memory);

		for (int i = 0; i < bp1; i++) {
		for (int i = 1; i < bp1; i++) {
		fc.fc[i].k = k[i];
		fc.fc[i].theta0 = theta0[i];
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -295,7 +295,7 @@ void BondFENEIntel::pack_force_const(ForceConst<flt_t> &fc,
		const int bp1 = atom->nbondtypes + 1;
		fc.set_ntypes(bp1,memory);

		for (int i = 0; i < bp1; i++) {
		for (int i = 1; i < bp1; i++) {
		fc.fc[i].k = k[i];
		fc.fc[i].ir0sq = 1.0 / (r0[i] * r0[i]);
		fc.fc[i].sigma = sigma[i];

+1 −1

Original line number	Diff line number	Diff line
		@@ -266,7 +266,7 @@ void BondHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
		const int bp1 = atom->nbondtypes + 1;
		fc.set_ntypes(bp1,memory);

		for (int i = 0; i < bp1; i++) {
		for (int i = 1; i < bp1; i++) {
		fc.fc[i].k = k[i];
		fc.fc[i].r0 = r0[i];
		}

+3 −3

Original line number	Diff line number	Diff line
		@@ -942,8 +942,8 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
		buffers->set_ntypes(tp1);

		if (weightflag) {
		for (int i = 0; i < tp1; i++) {
		for (int j = 0; j < tp1; j++) {
		for (int i = 1; i < tp1; i++) {
		for (int j = 1; j < tp1; j++) {
		fc.ljp[i][j].lj1 = lj14_1[i][j];
		fc.ljp[i][j].lj2 = lj14_2[i][j];
		fc.ljp[i][j].lj3 = lj14_3[i][j];
		@@ -952,7 +952,7 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
		}
		}

		for (int i = 0; i < bp1; i++) {
		for (int i = 1; i < bp1; i++) {
		fc.bp[i].multiplicity = multiplicity[i];
		fc.bp[i].cos_shift = cos_shift[i];
		fc.bp[i].sin_shift = sin_shift[i];