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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9767 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-04-09 20:04:18 +00:00
parent 0e96b5fd0b
commit dcd49dac4f
1 changed files with 12 additions and 5 deletions
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17
src/MC/fix_gcmc.cpp
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@ -809,7 +809,7 @@ void FixGCMC::attempt_molecule_insertion()
int *molecule = atom->molecule;
int *tag = atom->tag;
for (int i = 0; i < natoms_per_molecule; i++) {
k += atom->avec->unpack_restart(&model_atom_buf[k]);
k += atom->avec->unpack_exchange(&model_atom_buf[k]);
if (procflag[i]) {
int m = atom->nlocal - 1;
image[m] = imagetmp;
@ -846,7 +846,10 @@ void FixGCMC::attempt_molecule_insertion()
atom->improper_atom3[m][j] += atom_offset;
atom->improper_atom4[m][j] += atom_offset;
}
for (int j = 0; j < atom->nspecial[m][2]; j++)
atom->special[m][j] += atom_offset;
int nfix = modify->nfix;
Fix **fix = modify->fix;
for (int j = 0; j < nfix; j++)
@ -1035,6 +1038,7 @@ void FixGCMC::get_model_molecule()
int buf_send_size = atom->avec->size_restart();
MPI_Allreduce(&buf_send_size,&max_size,1,MPI_INT,MPI_MAX,world);
max_size *= 2;
double *buf;
memory->create(buf,max_size,"fixGCMC:buf");
@ -1070,6 +1074,7 @@ void FixGCMC::get_model_molecule()
atom->angle_per_atom = old_atom->angle_per_atom;
atom->dihedral_per_atom = old_atom->dihedral_per_atom;
atom->improper_per_atom = old_atom->improper_per_atom;
atom->maxspecial = old_atom->maxspecial;
atom->extra_bond_per_atom = old_atom->extra_bond_per_atom;
atom->allocate_type_arrays();
atom->avec->grow(natoms_per_molecule);
@ -1096,7 +1101,7 @@ void FixGCMC::get_model_molecule()
if (comm->me == iproc) {
for (int i = 0; i < old_atom->nlocal; i++) {
if (old_atom->molecule[i] == model_molecule_number) {
nbuf_iproc += old_avec->pack_restart(i,&buf[nbuf_iproc]);
nbuf_iproc += old_avec->pack_exchange(i,&buf[nbuf_iproc]);
}
}
}
@ -1107,7 +1112,7 @@ void FixGCMC::get_model_molecule()
int m = 0;
while (m < nbuf_iproc)
m += model_avec->unpack_restart(&buf[m]);
m += model_avec->unpack_exchange(&buf[m]);
}
// free communication buffer
@ -1165,6 +1170,8 @@ void FixGCMC::get_model_molecule()
atom->improper_atom3[i][j] -= atom_offset;
atom->improper_atom4[i][j] -= atom_offset;
}
for (int j = 0; j < atom->nspecial[i][2]; j++)
atom->special[i][j] -= atom_offset;
}
// pack model atoms into a buffer for use during molecule insertions
@ -1172,7 +1179,7 @@ void FixGCMC::get_model_molecule()
memory->create(model_atom_buf,model_buf_size,"fixGCMC:model_atom_buf");
int n = 0;
for (int i = 0; i < nlocal; i++)
n += model_avec->pack_restart(i,&model_atom_buf[n]);
n += model_avec->pack_exchange(i,&model_atom_buf[n]);
// move atom to model_atom and restore old_atom class pointer back to atom