ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Enabled Coulombic pair styles without energy_full

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13542 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-07-08 04:06:03 +00:00
parent 0210c45653
commit e52b320061
1 changed files with 24 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

29
src/MC/fix_gcmc.cpp
View File

@ -155,6 +155,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix gcmc molecule must have atom types");
if (ngcmc_type+onemols[imol]->ntypes <= 0 || ngcmc_type+onemols[imol]->ntypes > atom->ntypes)
error->all(FLERR,"Invalid atom type in fix gcmc mol command");
if (onemols[imol]->qflag == 1 && atom->q == NULL)
error->all(FLERR,"Fix gcmc molecule has charges, but atom style does not");
if (atom->molecular == 2 && onemols != atom->avec->onemols)
error->all(FLERR,"Fix gcmc molecule template ID must be same "
@ -162,6 +164,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
onemols[imol]->check_attributes(0);
}
if (charge_flag && atom->q == NULL)
error->all(FLERR,"Fix gcmc atom has charge, but atom style does not");
if (shakeflag && mode == ATOM)
error->all(FLERR,"Cannot use fix gcmc shake and not molecule");
@ -380,11 +385,11 @@ void FixGCMC::init()
(force->pair->single_enable == 0) ||
(force->pair_match("hybrid",0)) ||
(force->pair_match("eam",0)) ||
(domain->triclinic == 1) ||
(atom->q != NULL)) {
(domain->triclinic == 1)
) {
full_flag = true;
if (comm->me == 0)
error->warning(FLERR,"Fix gcmc using full_energy option");
error->warning(FLERR,"Fix gcmc using full_energy option");
}
}
@ -827,7 +832,13 @@ void FixGCMC::attempt_atomic_insertion()
int success = 0;
if (proc_flag) {
double insertion_energy = energy(-1,ngcmc_type,-1,coord);
int ii = -1;
if (charge_flag) {
ii = atom->nlocal + atom->nghost;
if (ii >= atom->nmax) atom->avec->grow(0);
atom->q[ii] = charge;
}
double insertion_energy = energy(ii,ngcmc_type,-1,coord);
if (random_unequal->uniform() <
zz*volume*exp(-beta*insertion_energy)/(ngas+1)) {
atom->avec->create_atom(ngcmc_type,coord);
@ -1146,6 +1157,7 @@ void FixGCMC::attempt_molecule_insertion()
double insertion_energy = 0.0;
bool procflag[natoms_per_molecule];
for (int i = 0; i < natoms_per_molecule; i++) {
MathExtra::matvec(rotmat,onemols[imol]->x[i],atom_coord[i]);
atom_coord[i][0] += com_coord[0];
@ -1168,7 +1180,13 @@ void FixGCMC::attempt_molecule_insertion()
xtmp[1] >= sublo[1] && xtmp[1] < subhi[1] &&
xtmp[2] >= sublo[2] && xtmp[2] < subhi[2]) {
procflag[i] = true;
insertion_energy += energy(-1,onemols[imol]->type[i],-1,xtmp);
int ii = -1;
if (onemols[imol]->qflag == 1) {
ii = atom->nlocal + atom->nghost;
if (ii >= atom->nmax) atom->avec->grow(0);
atom->q[ii] = onemols[imol]->q[i];
}
insertion_energy += energy(ii,onemols[imol]->type[i],-1,xtmp);
}
}
@ -1898,6 +1916,7 @@ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord)
double factor_lj = 1.0;
double total_energy = 0.0;
for (int j = 0; j < nall; j++) {
if (i == j) continue;