void grid_changed_n_nodes()
{
int per[3] = { 1, 1, 1 };
GRID_TRACE(fprintf(stderr,"%d: grid_changed_n_nodes:\n",this_node));
MPI_Comm_free(&comm_cart);
MPI_Cart_create(MPI_COMM_WORLD, 3, node_grid, per, 0, &comm_cart);
MPI_Comm_rank(comm_cart, &this_node);
MPI_Cart_coords(comm_cart, this_node, 3, node_pos);
calc_node_neighbors(this_node);
#ifdef GRID_DEBUG
fprintf(stderr,"%d: node_pos=(%d,%d,%d)\n",this_node,node_pos[0],node_pos[1],node_pos[2]);
fprintf(stderr,"%d: node_neighbors=(%d,%d,%d,%d,%d,%d)\n",this_node,
node_neighbors[0],node_neighbors[1],node_neighbors[2],
node_neighbors[3],node_neighbors[4],node_neighbors[5]);
fprintf(stderr,"%d: boundary=(%d,%d,%d,%d,%d,%d)\n",this_node,
boundary[0],boundary[1],boundary[2],boundary[3],boundary[4],boundary[5]);
#endif
grid_changed_box_l();
}
void on_NpT_boxl_change(double scal1) {
grid_changed_box_l();
#ifdef ELECTROSTATICS
switch(coulomb.method) {
#ifdef ELP3M
case COULOMB_P3M:
P3M_scaleby_box_l_charges();
integrate_vv_recalc_maxrange();
break;
#endif
case COULOMB_EWALD:
EWALD_scaleby_box_l();
integrate_vv_recalc_maxrange();
break;
default: break;
}
#endif
#ifdef MAGNETOSTATICS
switch(coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_P3M:
P3M_scaleby_box_l_dipoles();
integrate_vv_recalc_maxrange();
break;
#endif
default: break;
}
#endif
if(cell_structure.type==CELL_STRUCTURE_DOMDEC)
dd_NpT_update_cell_grid(scal1);
}
void on_parameter_change(int field)
{
EVENT_TRACE(fprintf(stderr, "%d: on_parameter_change %s\n", this_node, fields[field].name));
switch (field) {
case FIELD_BOXL:
grid_changed_box_l();
/* Electrostatics cutoffs mostly depend on the system size,
therefore recalculate them. */
recalc_maximal_cutoff();
cells_on_geometry_change(0);
break;
case FIELD_MIN_GLOBAL_CUT:
recalc_maximal_cutoff();
cells_on_geometry_change(0);
break;
case FIELD_SKIN:
cells_on_geometry_change(0);
case FIELD_PERIODIC:
cells_on_geometry_change(CELL_FLAG_GRIDCHANGED);
break;
case FIELD_NODEGRID:
grid_changed_n_nodes();
cells_on_geometry_change(CELL_FLAG_GRIDCHANGED);
break;
case FIELD_MINNUMCELLS:
case FIELD_MAXNUMCELLS:
cells_re_init(CELL_STRUCTURE_CURRENT);
case FIELD_TEMPERATURE:
on_temperature_change();
reinit_thermo = 1;
break;
case FIELD_TIMESTEP:
#ifdef LB_GPU
if(this_node == 0) {
if (lattice_switch & LATTICE_LB_GPU) {
lb_reinit_parameters_gpu();
}
}
#endif
#ifdef LB
if (lattice_switch & LATTICE_LB) {
lb_reinit_parameters();
}
#endif
case FIELD_LANGEVIN_GAMMA:
case FIELD_DPD_TGAMMA:
case FIELD_DPD_GAMMA:
case FIELD_NPTISO_G0:
case FIELD_NPTISO_GV:
case FIELD_NPTISO_PISTON:
reinit_thermo = 1;
break;
#ifdef NPT
case FIELD_INTEG_SWITCH:
if (integ_switch != INTEG_METHOD_NPT_ISO)
nptiso.invalidate_p_vel = 1;
break;
#endif
case FIELD_THERMO_SWITCH:
/* DPD needs ghost velocities, other thermostats not */
on_ghost_flags_change();
break;
#ifdef LB
case FIELD_LATTICE_SWITCH:
/* LB needs ghost velocities */
on_ghost_flags_change();
break;
#endif
}
}
void propagate_press_box_pos_and_rescale_npt()
{
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
Cell *cell;
Particle *p;
int i, j, np, c;
double scal[3]={0.,0.,0.}, L_new=0.0;
/* finalize derivation of p_inst */
finalize_p_inst_npt();
/* adjust \ref nptiso_struct::nptiso.volume; prepare pos- and vel-rescaling */
if (this_node == 0) {
nptiso.volume += nptiso.inv_piston*nptiso.p_diff*0.5*time_step;
scal[2] = SQR(box_l[nptiso.non_const_dim])/pow(nptiso.volume,2.0/nptiso.dimension);
nptiso.volume += nptiso.inv_piston*nptiso.p_diff*0.5*time_step;
if (nptiso.volume < 0.0) {
char *errtxt = runtime_error(128 + 3*ES_DOUBLE_SPACE);
ERROR_SPRINTF(errtxt, "{015 your choice of piston=%g, dt=%g, p_diff=%g just caused the volume to become negative, decrease dt} ",
nptiso.piston,time_step,nptiso.p_diff);
nptiso.volume = box_l[0]*box_l[1]*box_l[2];
scal[2] = 1;
}
L_new = pow(nptiso.volume,1.0/nptiso.dimension);
// printf(stdout,"Lnew, %f: volume, %f: dim, %f: press, %f \n", L_new, nptiso.volume, nptiso.dimension,nptiso.p_inst );
// fflush(stdout);
scal[1] = L_new/box_l[nptiso.non_const_dim];
scal[0] = 1/scal[1];
}
MPI_Bcast(scal, 3, MPI_DOUBLE, 0, comm_cart);
/* propagate positions while rescaling positions and velocities */
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c]; p = cell->part; np = cell->n;
for(i = 0; i < np; i++) {
#ifdef VIRTUAL_SITES
if (ifParticleIsVirtual(&p[i])) continue;
#endif
for(j=0; j < 3; j++){
#ifdef EXTERNAL_FORCES
if (!(p[i].l.ext_flag & COORD_FIXED(j))) {
#endif
if(nptiso.geometry & nptiso.nptgeom_dir[j]) {
p[i].r.p[j] = scal[1]*(p[i].r.p[j] + scal[2]*p[i].m.v[j]);
p[i].l.p_old[j] *= scal[1];
p[i].m.v[j] *= scal[0];
} else {
p[i].r.p[j] += p[i].m.v[j];
}
#ifdef EXTERNAL_FORCES
}
#endif
}
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT:PV_1 v_new=(%.3e,%.3e,%.3e)\n",this_node,p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT:PPOS p=(%.3f,%.3f,%.3f)\n",this_node,p[i].r.p[0],p[i].r.p[1],p[i].r.p[2]));
#ifdef ADDITIONAL_CHECKS
force_and_velocity_check(&p[i]);
#endif
}
}
resort_particles = 1;
/* Apply new volume to the box-length, communicate it, and account for necessary adjustments to the cell geometry */
if (this_node == 0) {
for ( i = 0 ; i < 3 ; i++ ){
if ( nptiso.geometry & nptiso.nptgeom_dir[i] ) {
box_l[i] = L_new;
} else if ( nptiso.cubic_box ) {
box_l[i] = L_new;
}
}
}
MPI_Bcast(box_l, 3, MPI_DOUBLE, 0, comm_cart);
/* fast box length update */
grid_changed_box_l();
recalc_maximal_cutoff();
cells_on_geometry_change(CELL_FLAG_FAST);
}
void on_parameter_change(int field)
{
/* to prevent two on_coulomb_change */
#if defined(ELECTROSTATICS) || defined(MAGNETOSTATICS)
int cc = 0;
#endif
EVENT_TRACE(fprintf(stderr, "%d: on_parameter_change %s\n", this_node, fields[field].name));
if (field == FIELD_SKIN) {
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
}
if (field == FIELD_NODEGRID)
grid_changed_n_nodes();
if (field == FIELD_BOXL || field == FIELD_NODEGRID)
grid_changed_box_l();
if (field == FIELD_TIMESTEP || field == FIELD_TEMPERATURE || field == FIELD_LANGEVIN_GAMMA || field == FIELD_DPD_TGAMMA
|| field == FIELD_DPD_GAMMA || field == FIELD_NPTISO_G0 || field == FIELD_NPTISO_GV || field == FIELD_NPTISO_PISTON )
reinit_thermo = 1;
#ifdef NPT
if ((field == FIELD_INTEG_SWITCH) && (integ_switch != INTEG_METHOD_NPT_ISO))
nptiso.invalidate_p_vel = 1;
#endif
#ifdef ADRESS
// if (field == FIELD_BOXL)
// adress_changed_box_l();
#endif
#ifdef ELECTROSTATICS
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
cc = 1;
// fall through
case COULOMB_P3M:
if (field == FIELD_TEMPERATURE || field == FIELD_NODEGRID || field == FIELD_SKIN)
cc = 1;
else if (field == FIELD_BOXL) {
P3M_scaleby_box_l_charges();
integrate_vv_recalc_maxrange();
}
break;
#endif
case COULOMB_EWALD:
if (field == FIELD_TEMPERATURE || field == FIELD_SKIN)
cc = 1;
else if (field == FIELD_BOXL) {
EWALD_scaleby_box_l();
integrate_vv_recalc_maxrange();
}
break;
case COULOMB_DH:
if (field == FIELD_TEMPERATURE)
cc = 1;
break;
case COULOMB_RF:
case COULOMB_INTER_RF:
if (field == FIELD_TEMPERATURE)
cc = 1;
break;
case COULOMB_MMM1D:
if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
cc = 1;
break;
case COULOMB_MMM2D:
if (field == FIELD_TEMPERATURE || field == FIELD_BOXL || field == FIELD_NLAYERS)
cc = 1;
break;
case COULOMB_MAGGS:
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
cells_re_init(CELL_STRUCTURE_CURRENT);
break;
default: break;
}
#endif /*ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
cc = 1;
// fall through
case DIPOLAR_P3M:
if (field == FIELD_TEMPERATURE || field == FIELD_NODEGRID || field == FIELD_SKIN)
cc = 1;
else if (field == FIELD_BOXL) {
P3M_scaleby_box_l_dipoles();
integrate_vv_recalc_maxrange();
}
break;
#endif
default: break;
}
#endif /*ifdef MAGNETOSTATICS */
#if defined(ELECTROSTATICS) || defined(MAGNETOSTATICS)
if (cc)
on_coulomb_change();
#endif
/* DPD needs ghost velocities, other thermostats not */
if (field == FIELD_THERMO_SWITCH) {
on_ghost_flags_change();
cells_re_init(CELL_STRUCTURE_CURRENT);
}
if (field == FIELD_MAXRANGE)
rebuild_verletlist = 1;
switch (cell_structure.type) {
case CELL_STRUCTURE_LAYERED:
if (field == FIELD_NODEGRID) {
if (node_grid[0] != 1 || node_grid[1] != 1) {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext, "{091 layered cellsystem requires 1 1 n node grid} ");
}
}
if (field == FIELD_BOXL || field == FIELD_MAXRANGE || field == FIELD_THERMO_SWITCH)
cells_re_init(CELL_STRUCTURE_LAYERED);
break;
case CELL_STRUCTURE_DOMDEC:
if (field == FIELD_BOXL || field == FIELD_NODEGRID || field == FIELD_MAXRANGE ||
field == FIELD_MINNUMCELLS || field == FIELD_MAXNUMCELLS || field == FIELD_THERMO_SWITCH)
cells_re_init(CELL_STRUCTURE_DOMDEC);
break;
}
#ifdef LB
/* LB needs ghost velocities */
if (field == FIELD_LATTICE_SWITCH) {
on_ghost_flags_change();
cells_re_init(CELL_STRUCTURE_CURRENT);
}
if (lattice_switch & LATTICE_LB) {
if (field == FIELD_TEMPERATURE) {
lb_reinit_parameters();
}
if (field == FIELD_BOXL || field == FIELD_CELLGRID || field == FIELD_NNODES || field == FIELD_NODEGRID) {
lb_init();
}
}
#endif
#ifdef LB_GPU
if(this_node == 0){
if (lattice_switch & LATTICE_LB_GPU) {
if (field == FIELD_TEMPERATURE) lb_init_gpu();
}
}
#endif
}
