Using correct value for atom->nlocal (91484843) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+12 −16

Original line number	Diff line number	Diff line
		@@ -1023,10 +1023,9 @@ void FixGCMC::attempt_molecule_translation()
		com_displace[1] = displace*ry;
		com_displace[2] = displace*rz;

		int nlocal = atom->nlocal;
		if (regionflag) {
		int *mask = atom->mask;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		mask[i] \|= molecule_group_bit;
		} else {
		@@ -1057,7 +1056,7 @@ void FixGCMC::attempt_molecule_translation()
		}

		double energy_after = 0.0;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		coord[0] = x[i][0] + com_displace[0];
		coord[1] = x[i][1] + com_displace[1];
		@@ -1074,7 +1073,7 @@ void FixGCMC::attempt_molecule_translation()
		if (energy_after_sum < MAXENERGYTEST &&
		random_equal->uniform() <
		exp(beta*(energy_before_sum - energy_after_sum))) {
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		x[i][0] += com_displace[0];
		x[i][1] += com_displace[1];
		@@ -1109,9 +1108,8 @@ void FixGCMC::attempt_molecule_rotation()
		error->warning(FLERR,"Energy of old configuration in "
		"fix gcmc is > MAXENERGYTEST.");

		int nlocal = atom->nlocal;
		int *mask = atom->mask;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == rotation_molecule) {
		mask[i] \|= molecule_group_bit;
		} else {
		@@ -1144,7 +1142,7 @@ void FixGCMC::attempt_molecule_rotation()
		imageint *image = atom->image;
		double energy_after = 0.0;
		int n = 0;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & molecule_group_bit) {
		double xtmp[3];
		domain->unmap(x[i],image[i],xtmp);
		@@ -1173,7 +1171,7 @@ void FixGCMC::attempt_molecule_rotation()
		random_equal->uniform() <
		exp(beta*(energy_before_sum - energy_after_sum))) {
		int n = 0;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & molecule_group_bit) {
		image[i] = imagezero;
		x[i][0] = atom_coord[n][0];
		@@ -1689,10 +1687,9 @@ void FixGCMC::attempt_molecule_translation_full()
		com_displace[1] = displace*ry;
		com_displace[2] = displace*rz;

		int nlocal = atom->nlocal;
		if (regionflag) {
		int *mask = atom->mask;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		mask[i] \|= molecule_group_bit;
		} else {
		@@ -1722,7 +1719,7 @@ void FixGCMC::attempt_molecule_translation_full()
		com_displace[2] = displace*rz;
		}

		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		x[i][0] += com_displace[0];
		x[i][1] += com_displace[1];
		@@ -1741,7 +1738,7 @@ void FixGCMC::attempt_molecule_translation_full()
		energy_stored = energy_after;
		} else {
		energy_stored = energy_before;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == translation_molecule) {
		x[i][0] -= com_displace[0];
		x[i][1] -= com_displace[1];
		@@ -1766,9 +1763,8 @@ void FixGCMC::attempt_molecule_rotation_full()

		double energy_before = energy_stored;

		int nlocal = atom->nlocal;
		int *mask = atom->mask;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (atom->molecule[i] == rotation_molecule) {
		mask[i] \|= molecule_group_bit;
		} else {
		@@ -1801,7 +1797,7 @@ void FixGCMC::attempt_molecule_rotation_full()
		imageint *image = atom->image;
		imageint image_orig[natoms_per_molecule];
		int n = 0;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & molecule_group_bit) {
		atom_coord[n][0] = x[i][0];
		atom_coord[n][1] = x[i][1];
		@@ -1834,7 +1830,7 @@ void FixGCMC::attempt_molecule_rotation_full()
		} else {
		energy_stored = energy_before;
		int n = 0;
		for (int i = 0; i < nlocal; i++) {
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & molecule_group_bit) {
		x[i][0] = atom_coord[n][0];
		x[i][1] = atom_coord[n][1];

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