void cells_update_ghosts()
{
switch (cell_structure.type) {
/* methods using skin rsp. rebuild_verletlist */
case CELL_STRUCTURE_DOMDEC:
if(dd.use_vList) {
if (rebuild_verletlist == 1)
/* Communication step: number of ghosts and ghost information */
cells_resort_particles(CELL_NEIGHBOR_EXCHANGE);
else
/* Communication step: ghost information */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
}
else
cells_resort_particles(CELL_NEIGHBOR_EXCHANGE);
break;
/* layered has a skin only in z in principle, but
probably we can live very well with the standard skin */
case CELL_STRUCTURE_LAYERED:
if (rebuild_verletlist == 1)
/* Communication step: number of ghosts and ghost information */
cells_resort_particles(CELL_NEIGHBOR_EXCHANGE);
else
/* Communication step: ghost information */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
break;
case CELL_STRUCTURE_NSQUARE:
/* the particles probably are still balanced... */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
}
}
void local_sort_particles()
{
CELL_TRACE(fprintf(stderr, "%d: entering local_sort_particles\n", this_node));
/* first distribute strictly on nodes */
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
CELL_TRACE(fprintf(stderr, "%d: sorting local cells\n", this_node));
/* now sort the local cells */
for (int c = 0; c < local_cells.n; c++) {
Cell *cell = local_cells.cell[c];
Particle *p = cell->part;
int np = cell->n;
#ifdef CELL_DEBUG
for (int id = 0; id < np; ++id) {
Cell *tgt_cell = cell_structure.position_to_cell(p[id].r.p);
if (tgt_cell != cell) {
fprintf(stderr, "%d: particle %d at position %lf %lf %lf is not in its expected cell. Have %ld, expected %ld\n", this_node, p[id].p.identity, p[id].r.p[0], p[id].r.p[1], p[id].r.p[2], (cell - cells)/sizeof(Cell*), (tgt_cell - cells) /sizeof(Cell*));
}
}
#endif
qsort(p, np, sizeof(Particle), compare_particles);
update_local_particles(cell);
}
CELL_TRACE(dump_particle_ordering());
CELL_TRACE(fprintf(stderr, "%d: leaving local_sort_particles\n", this_node));
}
/* monte carlo step of ghmc - evaluation stage */
void ghmc_mc()
{
INTEG_TRACE(fprintf(stderr,"%d: ghmc_mc:\n",this_node));
double boltzmann;
int ekin_update_flag = 0;
hamiltonian_calc(ekin_update_flag);
//make MC decision only on the master
if (this_node==0) {
ghmcdata.att++;
//metropolis algorithm
boltzmann = ghmcdata.hmlt_new - ghmcdata.hmlt_old;
if (boltzmann < 0)
boltzmann = 1.0;
else if (boltzmann > 30)
boltzmann = 0.0;
else
boltzmann = exp(-beta*boltzmann);
//fprintf(stderr,"old hamiltonian : %f, new hamiltonian: % f, boltzmann factor: %f\n",ghmcdata.hmlt_old,ghmcdata.hmlt_new,boltzmann);
if ( d_random() < boltzmann) {
ghmcdata.acc++;
ghmc_mc_res = GHMC_MOVE_ACCEPT;
} else {
ghmc_mc_res = GHMC_MOVE_REJECT;
}
}
//let all nodes know about the MC decision result
mpi_bcast_parameter(FIELD_GHMC_RES);
if (ghmc_mc_res == GHMC_MOVE_ACCEPT) {
save_last_state();
//fprintf(stderr,"%d: mc move accepted\n",this_node);
} else {
load_last_state();
//fprintf(stderr,"%d: mc move rejected\n",this_node);
//if the move is rejected we might need to resort particles according to the loaded configurations
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
invalidate_obs();
if (ghmc_mflip == GHMC_MFLIP_ON) {
momentum_flip();
} else if (ghmc_mflip == GHMC_MFLIP_RAND) {
if (d_random() < 0.5) momentum_flip();
}
}
//fprintf(stderr,"%d: temp after mc: %f\n",this_node,calc_local_temp());
}
void cells_update_ghosts()
{
/* if dd.use_vList is set, it so far means we want EXACT sorting of the particles.*/
if (dd.use_vList == 0)
resort_particles = 1;
if (resort_particles) {
#ifdef LEES_EDWARDS
/* Communication step: number of ghosts and ghost information */
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
#else
/* Communication step: number of ghosts and ghost information */
cells_resort_particles(CELL_NEIGHBOR_EXCHANGE);
#endif
}
else
/* Communication step: ghost information */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
}
void on_observable_calc()
{
/* Prepare particle structure: Communication step: number of ghosts and ghost information */
if(resort_particles) {
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
resort_particles = 0;
}
#ifdef ELECTROSTATICS
if(reinit_electrostatics) {
EVENT_TRACE(fprintf(stderr, "%d: reinit_electrostatics\n", this_node));
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
case COULOMB_P3M:
P3M_count_charged_particles();
break;
#endif
case COULOMB_EWALD:
EWALD_count_charged_particles();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default: break;
}
reinit_electrostatics = 0;
}
#endif /*ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
if(reinit_magnetostatics) {
EVENT_TRACE(fprintf(stderr, "%d: reinit_magnetostatics\n", this_node));
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
case DIPOLAR_P3M:
P3M_count_magnetic_particles();
break;
#endif
default: break;
}
reinit_magnetostatics = 0;
}
#endif /*ifdef ELECTROSTATICS */
}
int tclcommand_load_state(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
#ifdef GHMC
Tcl_ResetResult(interp);
/* load last saved system state */
load_last_state();
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
invalidate_obs();
return TCL_OK;
#else
INTEG_TRACE(fprintf(stderr,"%d: call to ghmc but not compiled in!\n",this_node));
return tclcommand_ghmc_print_usage(interp);
#endif
}