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removing end of step in fix mdr

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This commit is contained in:
jtclemm
2025-01-07 11:07:19 -07:00
parent 75543e27e4
commit 61bc514b38
2 changed files with 54 additions and 92 deletions
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144
src/GRANULAR/fix_granular_mdr.cpp
View File

@ -75,7 +75,6 @@ int FixGranularMDR::setmask()
{
int mask = 0;
mask |= PRE_FORCE;
mask |= END_OF_STEP;
return mask;
}
@ -177,22 +176,30 @@ void FixGranularMDR::setup_pre_force(int /*vflag*/)
void FixGranularMDR::pre_force(int)
{
// Initialize variables for any new atoms
double *radius = atom->radius;
int nlocal = atom->nlocal;
double *Ro = atom->dvector[index_Ro];
double *Vgeo = atom->dvector[index_Vgeo];
double *Velas = atom->dvector[index_Velas];
double *Vcaps = atom->dvector[index_Vcaps];
double *eps_bar = atom->dvector[index_eps_bar];
double *dRnumerator = atom->dvector[index_dRnumerator];
double *dRdenominator = atom->dvector[index_dRdenominator];
double *Acon0 = atom->dvector[index_Acon0];
double *Acon1 = atom->dvector[index_Acon1];
double *Atot = atom->dvector[index_Atot];
double *Atot_sum = atom->dvector[index_Atot_sum];
double *psi = atom->dvector[index_psi];
double *psi_b = atom->dvector[index_psi_b];
double *ddelta_bar = atom->dvector[index_ddelta_bar];
double *sigmaxx = atom->dvector[index_sigmaxx];
double *sigmayy = atom->dvector[index_sigmayy];
double *sigmazz = atom->dvector[index_sigmazz];
double *history_setup_flag = atom->dvector[index_history_setup_flag];
int ntotal = atom->nlocal + atom->nghost;
for (int i = 0; i < ntotal; i++) {
// update the apparent radius of local particles, will forward to ghosts
for (int i = 0; i < nlocal; i++) {
if (history_setup_flag[i] < EPSILON) {
Ro[i] = radius[i];
Vgeo[i] = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0);
@ -200,24 +207,58 @@ void FixGranularMDR::pre_force(int)
Atot[i] = 4.0 * MY_PI * pow(Ro[i], 2.0);
psi[i] = 1.0;
psi_b[i] = psi_b_coeff;
Acon0[i] = 0.0;
Acon1[i] = 0.0;
history_setup_flag[i] = 1.0;
continue;
}
if (update->setupflag) continue;
const double R = radius[i];
const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0);
const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i];
Vgeo[i] = MIN(Vgeoi, Vo);
Velas[i] = Vo * (1.0 + eps_bar[i]);
Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i];
psi[i] = (Atot[i] - Acon1[i]) / Atot[i];
if (psi_b[i] < psi[i]) {
const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0);
if ((radius[i] + dR) < (1.5 * Ro[i]))
radius[i] += dR;
}
Acon0[i] = Acon1[i];
}
reset_properties();
// rezero temporary variables for all atoms, no need to communicate
int ntotal = nlocal + atom->nghost;
for (int i = 0; i < ntotal; i++) {
Vcaps[i] = 0.0;
eps_bar[i] = 0.0;
dRnumerator[i] = 0.0;
dRdenominator[i] = 0.0;
Acon1[i] = 0.0;
Atot_sum[i] = 0.0;
ddelta_bar[i] = 0.0;
sigmaxx[i] = 0.0;
sigmayy[i] = 0.0;
sigmazz[i] = 0.0;
}
comm_stage = COMM_1;
comm->forward_comm(this, 6);
if (update->setupflag) return;
if (!update->setupflag) {
calculate_contact_penalty();
mean_surf_disp();
update_fix_gran_wall();
calculate_contact_penalty();
mean_surf_disp();
update_fix_gran_wall();
comm_stage = COMM_2;
comm->forward_comm(this, 1);
comm_stage = COMM_2;
comm->forward_comm(this, 1);
}
}
/* ---------------------------------------------------------------------- */
@ -269,51 +310,6 @@ void FixGranularMDR::unpack_forward_comm(int n, int first, double *buf)
}
}
/* ---------------------------------------------------------------------- */
void FixGranularMDR::end_of_step()
{
// update the apparent radius of every particle
double *radius = atom->radius;
int nlocal = atom->nlocal;
double *Ro = atom->dvector[index_Ro];
double *Vgeo = atom->dvector[index_Vgeo];
double *Velas = atom->dvector[index_Velas];
double *Vcaps = atom->dvector[index_Vcaps];
double *eps_bar = atom->dvector[index_eps_bar];
double *dRnumerator = atom->dvector[index_dRnumerator];
double *dRdenominator = atom->dvector[index_dRdenominator];
double *Acon0 = atom->dvector[index_Acon0];
double *Acon1 = atom->dvector[index_Acon1];
double *Atot = atom->dvector[index_Atot];
double *Atot_sum = atom->dvector[index_Atot_sum];
double *psi = atom->dvector[index_psi];
double *psi_b = atom->dvector[index_psi_b];
for (int i = 0; i < nlocal; i++) {
const double R = radius[i];
Atot[i] = 4.0 * MY_PI * pow(R, 2.0) + Atot_sum[i];
const double Vo = 4.0 / 3.0 * MY_PI * pow(Ro[i], 3.0);
const double Vgeoi = 4.0 / 3.0 * MY_PI * pow(R, 3.0) - Vcaps[i];
Vgeo[i] = MIN(Vgeoi, Vo);
const double Afree = Atot[i] - Acon1[i];
psi[i] = Afree / Atot[i];
const double dR = MAX(dRnumerator[i] / (dRdenominator[i] - 4.0 * MY_PI * pow(R, 2.0)), 0.0);
if (psi_b[i] < psi[i]) {
if ((radius[i] + dR) < (1.5 * Ro[i])) radius[i] += dR;
}
Velas[i] = Vo * (1.0 + eps_bar[i]);
Acon0[i] = Acon1[i];
}
}
/* ----------------------------------------------------------------------
initialize setup flag to zero, called when atom is created
------------------------------------------------------------------------- */
@ -323,38 +319,6 @@ void FixGranularMDR::set_arrays(int i)
atom->dvector[index_history_setup_flag][i] = 0.0;
}
/* ----------------------------------------------------------------------
reset all intermediate properties
------------------------------------------------------------------------- */
void FixGranularMDR::reset_properties()
{
double *Vcaps = atom->dvector[index_Vcaps];
double *eps_bar = atom->dvector[index_eps_bar];
double *dRnumerator = atom->dvector[index_dRnumerator];
double *dRdenominator = atom->dvector[index_dRdenominator];
double *Acon1 = atom->dvector[index_Acon1];
double *Atot_sum = atom->dvector[index_Atot_sum];
double *ddelta_bar = atom->dvector[index_ddelta_bar];
double *sigmaxx = atom->dvector[index_sigmaxx];
double *sigmayy = atom->dvector[index_sigmayy];
double *sigmazz = atom->dvector[index_sigmazz];
int ntotal = atom->nlocal + atom->nghost;
for (int i = 0; i < ntotal; i++) {
Vcaps[i] = 0.0;
eps_bar[i] = 0.0;
dRnumerator[i] = 0.0;
dRdenominator[i] = 0.0;
Acon1[i] = 0.0;
Atot_sum[i] = 0.0;
ddelta_bar[i] = 0.0;
sigmaxx[i] = 0.0;
sigmayy[i] = 0.0;
sigmazz[i] = 0.0;
}
}
/* ----------------------------------------------------------------------
Screen for non-physical contacts occuring through obstructing particles.
Assign non-zero penalties to these contacts to adjust force evaluation.

2
src/GRANULAR/fix_granular_mdr.h
View File

@ -64,7 +64,6 @@ class FixGranularMDR : public Fix {
void post_constructor() override;
void setup_pre_force(int) override;
void pre_force(int) override;
void end_of_step() override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
void set_arrays(int) override;
@ -77,7 +76,6 @@ class FixGranularMDR : public Fix {
class FixNeighHistory *fix_history;
std::vector<Fix *> fix_wall_list;
void reset_properties();
void mean_surf_disp();
void calculate_contact_penalty();
void update_fix_gran_wall();