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Using correct value for atom->nlocal

This commit is contained in:
Anders Hafreager 2017-05-01 00:02:57 +02:00
parent 2f32fb7f8b
commit 914848433a
1 changed files with 12 additions and 16 deletions
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28
src/MC/fix_gcmc.cpp
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@ -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];