void on_short_range_ia_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_short_range_ia_changes\n", this_node));
invalidate_obs();
recalc_maximal_cutoff();
cells_on_geometry_change(0);
recalc_forces = 1;
}
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 on_integration_start()
{
char *errtext;
EVENT_TRACE(fprintf(stderr, "%d: on_integration_start\n", this_node));
INTEG_TRACE(fprintf(stderr,"%d: on_integration_start: reinit_thermo = %d, resort_particles=%d\n",
this_node,reinit_thermo,resort_particles));
/********************************************/
/* sanity checks */
/********************************************/
if ( time_step < 0.0 ) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext, "{010 time_step not set} ");
}
if ( skin < 0.0 ) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{011 skin not set} ");
}
if ( temperature < 0.0 ) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{012 thermostat not initialized} ");
}
#ifdef NPT
if (integ_switch == INTEG_METHOD_NPT_ISO) {
if (nptiso.piston <= 0.0) {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{014 npt on, but piston mass not set} ");
}
#ifdef ELECTROSTATICS
switch(coulomb.method) {
case COULOMB_NONE:
break;
#ifdef P3M
case COULOMB_P3M:
break;
#endif /*P3M*/
default: {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{014 npt only works with P3M} ");
}
}
#endif /*ELECTROSTATICS*/
#ifdef DIPOLES
switch (coulomb.Dmethod) {
case DIPOLAR_NONE:
break;
#ifdef DP3M
case DIPOLAR_P3M:
break;
#endif
default: {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"NpT does not work with your dipolar method, please use P3M.");
}
}
#endif /* ifdef DIPOLES */
}
#endif /*NPT*/
if (!check_obs_calc_initialized()) return;
#ifdef LB
if(lattice_switch & LATTICE_LB) {
if (lbpar.agrid <= 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{098 Lattice Boltzmann agrid not set} ");
}
if (lbpar.tau <= 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{099 Lattice Boltzmann time step not set} ");
}
if (lbpar.rho <= 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{100 Lattice Boltzmann fluid density not set} ");
}
if (lbpar.viscosity <= 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{101 Lattice Boltzmann fluid viscosity not set} ");
}
if (dd.use_vList && skin>=lbpar.agrid/2.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext, "{104 LB requires either no Verlet lists or that the skin of the verlet list to be less than half of lattice-Boltzmann grid spacing.} ");
}
}
#endif
#ifdef LB_GPU
if(this_node == 0) {
if(lattice_switch & LATTICE_LB_GPU) {
if (lbpar_gpu.agrid < 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{098 Lattice Boltzmann agrid not set} ");
}
if (lbpar_gpu.tau < 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{099 Lattice Boltzmann time step not set} ");
}
if (lbpar_gpu.rho < 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{100 Lattice Boltzmann fluid density not set} ");
}
if (lbpar_gpu.viscosity < 0.0) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{101 Lattice Boltzmann fluid viscosity not set} ");
}
if (lb_reinit_particles_gpu) {
lb_realloc_particles_gpu();
lb_reinit_particles_gpu = 0;
}
}
}
#endif
#ifdef METADYNAMICS
meta_init();
#endif
#ifdef REACTIONS
if(reaction.rate != 0.0) {
if(max_cut < reaction.range) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{105 Reaction range of %f exceeds maximum cutoff of %f} ", reaction.range, max_cut);
}
}
#endif
/********************************************/
/* end sanity checks */
/********************************************/
/* Prepare the thermostat */
if (reinit_thermo) {
thermo_init();
reinit_thermo = 0;
recalc_forces = 1;
}
/* Ensemble preparation: NVT or NPT */
integrate_ensemble_init();
#ifdef SCAFACOS
/* initialize Scafacos, set up the system and solver specific parameters, all on
each node. functions include MPI_Bcast */
mpi_bcast_coulomb_method();
switch(coulomb.method) {
case COULOMB_SCAFACOS_DIRECT:
case COULOMB_SCAFACOS_EWALD:
case COULOMB_SCAFACOS_FMM:
case COULOMB_SCAFACOS_MEMD:
case COULOMB_SCAFACOS_MMM1D:
case COULOMB_SCAFACOS_MMM2D:
case COULOMB_SCAFACOS_P2NFFT:
case COULOMB_SCAFACOS_P3M:
case COULOMB_SCAFACOS_PEPC:
case COULOMB_SCAFACOS_PP3MG:
case COULOMB_SCAFACOS_VMG: {
mpi_scafacos_bcast_common_params();
mpi_scafacos_bcast_solver_specific();
mpi_scafacos_init();
mpi_scafacos_common_set();
mpi_scafacos_solver_specific_set();
break;
}
default:
break;
}
/* tune in order to generate at least defaults for cutoff, transfer the cutoff back
to Espresso and generate new cell system on each node*/
switch(coulomb.method) {
case COULOMB_SCAFACOS_P2NFFT:
if( scafacos.short_range_flag == 0 ) {
scafacos_tune();
recalc_maximal_cutoff();
cells_on_geometry_change(0);
}
break;
case COULOMB_SCAFACOS_P3M:
if( scafacos.short_range_flag == 0 ) {
scafacos_tune();
recalc_maximal_cutoff();
cells_on_geometry_change(0);
}
default:
break;
}
#endif
/* Update particle and observable information for routines in statistics.c */
invalidate_obs();
freePartCfg();
on_observable_calc();
}
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);
}