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Debugging BPM coupling

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This commit is contained in:
jtclemm
2023-11-06 16:22:02 -07:00
parent 16a3abdadd
commit 92ff79af08
5 changed files with 101 additions and 63 deletions
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2
src/RHEO/fix_rheo.cpp
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@ -254,7 +254,7 @@ void FixRHEO::setup(int /*vflag*/)
covered = 0;
for (auto fix : therm_fixes)
if (mask[i] & fix->groupbit) covered = 1;
if (!covered) v_coverage_flag = 0;
if (!covered) t_coverage_flag = 0;
}
}

2
src/RHEO/fix_rheo.h
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@ -75,7 +75,7 @@ namespace RHEO_NS {
enum Status{
// Phase status
STATUS_SOLID = 1 << 0,
STATUS_REACTIVE = 1 << 1,
// STATUS_REACTIVE = 1 << 1,
// Surface status
STATUS_BULK = 1 << 2,

104
src/RHEO/fix_rheo_thermal.cpp
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@ -51,6 +51,9 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) :
{
if (narg < 4) error->all(FLERR,"Illegal fix command");
force_reneighbor = 1;
next_reneighbor = -1;
Tc_style = NONE;
cv_style = NONE;
conductivity_style = NONE;
@ -109,7 +112,6 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) :
if (iarg + 2 >= narg) error->all(FLERR,"Insufficient arguments for Tfreeze option");
Tc_style = CONSTANT;
Tc = utils::numeric(FLERR,arg[iarg + 2],false,lmp);
if (Tc < 0.0) error->all(FLERR,"The melting temperature must be positive");
iarg += 2;
} else if (strcmp(arg[iarg + 1],"type") == 0) {
if (iarg + 1 + ntypes >= narg) error->all(FLERR,"Insufficient arguments for Tfreeze option");
@ -130,6 +132,8 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) :
comm_forward = 1;
if (cut_bond <= 0.0) error->all(FLERR, "Illegal value for bond lengths");\
if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR, "Illegal value for bond type");
cutsq_bond = cut_bond * cut_bond;
iarg += 2;
} else {
error->all(FLERR,"Illegal fix command, {}", arg[iarg]);
@ -175,6 +179,10 @@ void FixRHEOThermal::init()
auto fixes = modify->get_fix_by_style("^rheo$");
if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/viscosity");
fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
cut_kernel = fix_rheo->h;
if (cut_bond > cut_kernel)
error->all(FLERR, "Bonding length exceeds kernel cutoff");
if (!fix_rheo->thermal_flag)
error->all(FLERR, "Need to define thermal setting in fix rheo");
@ -204,7 +212,7 @@ void FixRHEOThermal::init()
// need a half neighbor list, built only when particles freeze
auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
req->set_cutoff(cut_bond);
req->set_cutoff(cut_kernel);
// find instances of bond history to delete data
histories = modify->get_fix_by_style("BOND_HISTORY");
@ -276,7 +284,8 @@ void FixRHEOThermal::post_integrate()
double cvi, Tci, Ti;
int phase_changes = 0;
int n_melt = 0;
int n_freeze = 0;
//Integrate temperature and check status
for (int i = 0; i < atom->nlocal; i++) {
@ -299,7 +308,7 @@ void FixRHEOThermal::post_integrate()
if (status[i] & STATUS_SOLID) {
status[i] &= PHASEMASK;
status[i] |= STATUS_MELTING;
phase_changes += 1;
n_melt += 1;
}
} else {
// If fluid, freeze
@ -307,21 +316,21 @@ void FixRHEOThermal::post_integrate()
status[i] &= PHASEMASK;
status[i] |= STATUS_SOLID;
status[i] |= STATUS_FREEZING;
phase_changes += 1;
n_freeze += 1;
}
}
}
}
}
if (cut_bond > 0 && phase_changes != 0) {
if (cut_bond > 0 && (n_melt || n_freeze)) {
// Forward status then delete/create bonds
comm->forward_comm(this);
for (int i = 0; i < atom->nlocal; i++) {
if (status[i] & STATUS_MELTING) break_bonds(i);
if (status[i] & STATUS_FREEZING) create_bonds(i);
}
if (n_freeze) create_bonds();
if (n_melt) break_bonds();
next_reneighbor = update->ntimestep;
}
}
@ -387,9 +396,9 @@ void FixRHEOThermal::reset_dt()
/* ---------------------------------------------------------------------- */
void FixRHEOThermal::break_bonds(int i)
void FixRHEOThermal::break_bonds()
{
int m, n, nmax, j;
int m, n, nmax, i, j;
tagint *tag = atom->tag;
int *status = atom->status;
@ -397,16 +406,21 @@ void FixRHEOThermal::break_bonds(int i)
tagint **bond_atom = atom->bond_atom;
int *num_bond = atom->num_bond;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (!(status[i] & STATUS_MELTING)) continue;
for (m = 0; m < num_bond[i]; m++) {
j = bond_atom[i][m];
j = atom->map(bond_atom[i][m]);
if (n_histories > 0)
for (auto &ihistory: histories)
dynamic_cast<FixBondHistory *>(ihistory)->delete_history(i, num_bond[i] - 1);
if (fix_update_special_bonds) fix_update_special_bonds->add_broken_bond(i, j);
if (j >= atom->nlocal) continue;
// For non-melting neighbors, selectively delete bond if necessary
if (j >= nlocal || (status[j] & STATUS_MELTING)) continue;
for (n = 0; n < num_bond[j]; n++) {
if (bond_atom[j][n] == tag[i]) {
bond_type[j][n] = 0;
@ -424,50 +438,65 @@ void FixRHEOThermal::break_bonds(int i)
}
}
}
num_bond[i] = 0;
}
}
/* ---------------------------------------------------------------------- */
void FixRHEOThermal::create_bonds(int i)
void FixRHEOThermal::create_bonds()
{
int i1, i2, j, jj, jnum;
int *jlist, *numneigh, **firstneigh;
double rsq;
int i, j, ii, jj, inum, jnum;
int *ilist, *jlist, *numneigh, **firstneigh;
double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
tagint *tag = atom->tag;
tagint **bond_atom = atom->bond_atom;
int *status = atom->status;
int **bond_type = atom->bond_type;
int *num_bond = atom->num_bond;
double **x = atom->x;
neighbor->build_one(list, 1);
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
int *status = atom->status;
int **bond_type = atom->bond_type;
tagint **bond_atom = atom->bond_atom;
int *num_bond = atom->num_bond;
int newton_bond = force->newton_bond;
// loop over neighbors of my atoms
// might be faster to do a full list and just act on the atom that freezes
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (!(status[i] & STATUS_SOLID)) continue;
double xtmp = x[i][0];
double ytmp = x[i][1];
double ztmp = x[i][2];
double delx, dely, delz;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
// Loop through atoms of owned atoms
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= SPECIALMASK;
if (status[j] & STATUS_SOLID) {
if (!(status[j] & STATUS_SOLID)) continue;
if (!(status[i] & STATUS_FREEZING) && !(status[j] & STATUS_FREEZING)) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cut_bond) continue;
if (rsq > cutsq_bond) continue;
if (!newton_bond || tag[i] < tag[j]) {
// Add bonds to owned atoms
// If newton bond, add to both, otherwise add to whichever has a smaller tag
if (i < nlocal && (!newton_bond || tag[i] < tag[j])) {
if (num_bond[i] == atom->bond_per_atom)
error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal");
if (fix_update_special_bonds) fix_update_special_bonds->add_created_bond(i, j);
@ -475,6 +504,15 @@ void FixRHEOThermal::create_bonds(int i)
bond_atom[i][num_bond[i]] = tag[j];
num_bond[i]++;
}
if (j < nlocal && (!newton_bond || tag[j] < tag[i])) {
if (num_bond[j] == atom->bond_per_atom)
error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal");
if (fix_update_special_bonds) fix_update_special_bonds->add_created_bond(i, j);
bond_type[j][num_bond[j]] = btype;
bond_atom[j][num_bond[j]] = tag[i];
num_bond[j]++;
}
}
}
}

6
src/RHEO/fix_rheo_thermal.h
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@ -49,7 +49,7 @@ class FixRHEOThermal : public Fix {
double *Tc_type, Tc;
double *kappa_type, kappa;
double dtf, dtv;
double cut_bond;
double cut_kernel, cut_bond, cutsq_bond;
int Tc_style, cv_style;
int btype;
int conductivity_style;
@ -64,8 +64,8 @@ class FixRHEOThermal : public Fix {
class FixUpdateSpecialBonds *fix_update_special_bonds;
void grow_array(int);
void break_bonds(int);
void create_bonds(int);
void break_bonds();
void create_bonds();
};
} // namespace LAMMPS_NS

2
src/set.cpp
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@ -1105,7 +1105,7 @@ void Set::set(int keyword)
// set temperature of particle
else if (keyword == ANGMOM) {
else if (keyword == TEMPERATURE) {
if (dvalue < 0.0) error->one(FLERR,"Invalid temperature in set command");
atom->temperature[i] = dvalue;
}