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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13004 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2015-01-29 18:06:53 +00:00
parent e69b000a3a
commit a18137eb74
2 changed files with 9 additions and 0 deletions
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2
src/MC/fix_atom_swap.cpp
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@ -365,6 +365,7 @@ 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;
} }
@ -434,6 +435,7 @@ 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;
} }

7
src/MC/fix_gcmc.cpp
View File

@ -1253,6 +1253,7 @@ 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();
} }
@ -1297,6 +1298,7 @@ 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();
} }
@ -1363,6 +1365,7 @@ 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();
} }
@ -1443,6 +1446,7 @@ 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];
@ -1525,6 +1529,7 @@ 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) {
@ -1584,6 +1589,7 @@ 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) {
@ -1728,6 +1734,7 @@ 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) {