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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13006 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
pscrozi
2015-01-29 23:40:00 +00:00
parent 02a595cb3e
commit 1ce6e5b361
2 changed files with 6 additions and 18 deletions
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15
src/MC/fix_atom_swap.cpp
View File

@ -301,6 +301,7 @@ void FixAtomSwap::pre_exchange()
nswap_attempts += ncycles; nswap_attempts += ncycles;
nswap_successes += nsuccess; nswap_successes += nsuccess;
energy_full();
next_reneighbor = update->ntimestep + nevery; next_reneighbor = update->ntimestep + nevery;
} }
@ -365,7 +366,6 @@ int FixAtomSwap::attempt_semi_grand()
if (atom->q_flag) atom->q[i] = qtmp; if (atom->q_flag) atom->q[i] = qtmp;
} }
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
} }
return 0; return 0;
} }
@ -435,7 +435,6 @@ int FixAtomSwap::attempt_swap()
if (atom->q_flag) atom->q[j] = qtype[1]; if (atom->q_flag) atom->q[j] = qtype[1];
} }
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
} }
return 0; return 0;
} }
@ -538,10 +537,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) { if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
if (atom->mask[i] & groupbit) { if (atom->mask[i] & groupbit) {
if (type[i] == type_list[0]) { local_swap_atom_list[nswap_local] = i;
local_swap_atom_list[nswap_local] = i; nswap_local++;
nswap_local++;
}
} }
} }
} }
@ -549,10 +546,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
} else { } else {
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (atom->mask[i] & groupbit) { if (atom->mask[i] & groupbit) {
if (type[i] == type_list[0]) { local_swap_atom_list[nswap_local] = i;
local_swap_atom_list[nswap_local] = i; nswap_local++;
nswap_local++;
}
} }
} }
} }

7
src/MC/fix_gcmc.cpp
View File

@ -1253,7 +1253,6 @@ void FixGCMC::attempt_atomic_translation_full()
} }
} }
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
} }
update_gas_atoms_list(); update_gas_atoms_list();
} }
@ -1298,7 +1297,6 @@ void FixGCMC::attempt_atomic_deletion_full()
if (atom->q_flag) atom->q[i] = q_tmp; if (atom->q_flag) atom->q[i] = q_tmp;
} }
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
} }
update_gas_atoms_list(); update_gas_atoms_list();
} }
@ -1365,7 +1363,6 @@ void FixGCMC::attempt_atomic_insertion_full()
atom->natoms--; atom->natoms--;
if (proc_flag) atom->nlocal--; if (proc_flag) atom->nlocal--;
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
} }
update_gas_atoms_list(); update_gas_atoms_list();
} }
@ -1446,7 +1443,6 @@ void FixGCMC::attempt_molecule_translation_full()
energy_stored = energy_after; energy_stored = energy_after;
} else { } else {
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (atom->molecule[i] == translation_molecule) { if (atom->molecule[i] == translation_molecule) {
x[i][0] -= com_displace[0]; x[i][0] -= com_displace[0];
@ -1529,7 +1525,6 @@ void FixGCMC::attempt_molecule_rotation_full()
energy_stored = energy_after; energy_stored = energy_after;
} else { } else {
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
int n = 0; int n = 0;
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & molecule_group_bit) { if (mask[i] & molecule_group_bit) {
@ -1589,7 +1584,6 @@ void FixGCMC::attempt_molecule_deletion_full()
energy_stored = energy_after; energy_stored = energy_after;
} else { } else {
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
int m = 0; int m = 0;
for (int i = 0; i < atom->nlocal; i++) { for (int i = 0; i < atom->nlocal; i++) {
if (atom->molecule[i] == deletion_molecule) { if (atom->molecule[i] == deletion_molecule) {
@ -1734,7 +1728,6 @@ void FixGCMC::attempt_molecule_insertion_full()
atom->natoms -= natoms_per_molecule; atom->natoms -= natoms_per_molecule;
energy_stored = energy_before; energy_stored = energy_before;
update->eflag_global = -1;
int i = 0; int i = 0;
while (i < atom->nlocal) { while (i < atom->nlocal) {
if (atom->molecule[i] == insertion_molecule) { if (atom->molecule[i] == insertion_molecule) {