void on_resort_particles()
{
EVENT_TRACE(fprintf(stderr, "%d: on_resort_particles\n", this_node));
#ifdef ELECTROSTATICS
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
ELC_on_resort_particles();
break;
#endif
case COULOMB_MMM2D:
MMM2D_on_resort_particles();
break;
case COULOMB_EWALD:
EWALD_on_resort_particles();
break;
default: break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
/* dlc_on_resort_particles(); NOT NECESSARY DUE TO HOW WE COMPUTE THINGS*/
break;
#endif
default: break;
}
#endif /* ifdef MAGNETOSTATICS*/
}
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 */
}
void on_cell_structure_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_cell_structure_change\n", this_node));
/* Now give methods a chance to react to the change in cell
structure. Most ES methods need to reinitialize, as they depend
on skin, node grid and so on. Only for a change in box length we
have separate, faster methods, as this might happend frequently
in a NpT simulation. */
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default:
break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default:
break;
}
#endif /* ifdef DIPOLES */
#ifdef LB
if(lattice_switch & LATTICE_LB) {
lb_init();
}
#endif
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
recalc_coulomb_prefactor();
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default:
break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default:
break;
}
#endif /* ifdef DIPOLES */
/* all Coulomb methods have a short range part, aka near field
correction. Even in case of switching off, we should call this,
since the required cutoff might have reduced. */
on_short_range_ia_change();
recalc_forces = 1;
}
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_short_range_ia_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_short_range_ia_changes\n", this_node));
invalidate_obs();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
recalc_forces = 1;
}
void on_lb_params_change(int field) {
EVENT_TRACE(fprintf(stderr, "%d: on_lb_params_change\n", this_node));
if (field == LBPAR_AGRID) {
lb_init();
}
if (field == LBPAR_DENSITY) {
lb_reinit_fluid();
}
lb_reinit_parameters();
}
void on_boxl_change() {
EVENT_TRACE(fprintf(stderr, "%d: on_boxl_change\n", this_node));
/* Now give methods a chance to react to the change in box length */
#ifdef ELECTROSTATICS
switch(coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M_GPU:
case COULOMB_P3M:
p3m_scaleby_box_l();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default:
break;
}
#endif
#ifdef DIPOLES
switch(coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_scaleby_box_l();
break;
#endif
default:
break;
}
#endif
#ifdef LB
if(lattice_switch & LATTICE_LB) {
lb_init();
#ifdef LB_BOUNDARIES
lb_init_boundaries();
#endif
}
#endif
}
int on_program_start(Tcl_Interp *interp)
{
EVENT_TRACE(fprintf(stderr, "%d: on_program_start\n", this_node));
/*
call the initialization of the modules here
*/
init_random();
init_bit_random();
setup_node_grid();
/* calculate initial minimimal number of cells (see tclcallback_min_num_cells) */
min_num_cells = calc_processor_min_num_cells();
cells_pre_init();
ghost_init();
/* Initialise force and energy tables */
force_and_energy_tables_init();
#ifdef ADRESS
#ifdef INTERFACE_CORRECTION
adress_force_and_energy_tables_init();
#endif
/** #ifdef THERMODYNAMIC_FORCE */
tf_tables_init();
/** #endif */
#endif
#ifdef ELP3M
fft_pre_init();
#endif
#ifdef LB_GPU
if(this_node == 0){
lb_pre_init_gpu();
}
#endif
#ifdef LB
lb_pre_init();
#endif
/*
call all initializations to do only on the master node here.
*/
if (this_node == 0) {
/* interaction_data.c: make sure 0<->0 ia always exists */
make_particle_type_exist(0);
init_tcl(interp);
}
return TCL_OK;
}
void on_constraint_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_constraint_change\n", this_node));
invalidate_obs();
#ifdef LB
#ifdef CONSTRAINTS
if(lattice_switch & LATTICE_LB) {
lb_init_constraints();
}
#endif
#endif
recalc_forces = 1;
}
void on_particle_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_particle_change\n", this_node));
resort_particles = 1;
reinit_electrostatics = 1;
reinit_magnetostatics = 1;
#ifdef LB_GPU
lb_reinit_particles_gpu = 1;
#endif
invalidate_obs();
/* the particle information is no longer valid */
freePartCfg();
}
void on_lb_params_change_gpu(int field) {
EVENT_TRACE(fprintf(stderr, "%d: on_lb_params_change_gpu\n", this_node));
#ifdef LB_GPU
if (field == LBPAR_AGRID) {
lb_init_gpu();
#ifdef LB_BOUNDARIES_GPU
lb_init_boundaries();
#endif
}
if (field == LBPAR_DENSITY) {
lb_reinit_fluid_gpu();
}
lb_reinit_parameters_gpu();
#endif
}
void on_temperature_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_temperature_change\n", this_node));
#ifdef LB
if (lattice_switch & LATTICE_LB) {
lb_reinit_parameters();
}
#endif
#ifdef LB_GPU
if(this_node == 0) {
if (lattice_switch & LATTICE_LB_GPU) {
lb_reinit_parameters_gpu();
}
}
#endif
}
void on_lbboundary_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_lbboundary_change\n", this_node));
invalidate_obs();
#ifdef LB_BOUNDARIES
if(lattice_switch & LATTICE_LB) {
lb_init_boundaries();
}
#endif
#ifdef LB_BOUNDARIES_GPU
if(this_node == 0) {
if(lattice_switch & LATTICE_LB_GPU) {
lb_init_boundaries();
}
}
#endif
recalc_forces = 1;
}
void on_resort_particles()
{
EVENT_TRACE(fprintf(stderr, "%d: on_resort_particles\n", this_node));
#ifdef ELECTROSTATICS
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_on_resort_particles();
break;
#endif
case COULOMB_MMM2D:
MMM2D_on_resort_particles();
break;
default: break;
}
#endif /* ifdef ELECTROSTATICS */
/* DIPOLAR interactions so far don't need this */
recalc_forces = 1;
}
void on_ghost_flags_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_ghost_flags_change\n", this_node));
/* that's all we change here */
extern int ghosts_have_v;
int old_have_v = ghosts_have_v;
ghosts_have_v = 0;
/* DPD and LB need also ghost velocities */
if (thermo_switch & THERMO_DPD)
ghosts_have_v = 1;
#ifdef LB
if (lattice_switch & LATTICE_LB)
ghosts_have_v = 1;
#endif
#ifdef BOND_CONSTRAINT
else if (n_rigidbonds)
ghosts_have_v = 1;
#endif
#ifdef ELECTROSTATICS
/* Maggs electrostatics needs ghost velocities too */
else if(coulomb.method == COULOMB_MAGGS)
ghosts_have_v = 1;
#endif
#ifdef INTER_DPD
//maybe we have to add a new global to differ between compile in and acctual use.
ghosts_have_v = 1;
#endif
#ifdef VIRTUAL_SITES
//VIRUTAL_SITES need v to update v of virtual sites
ghosts_have_v = 1;
#endif
if (old_have_v != ghosts_have_v)
cells_re_init(CELL_STRUCTURE_CURRENT);
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
recalc_coulomb_prefactor();
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
#ifdef CUDA
case COULOMB_P3M_GPU:
if ( box_l[0] != box_l[1] || box_l[0] != box_l[2] ) {
fprintf (stderr, "P3M on the GPU requires a cubic box!\n");
exit(1);
}
p3m_gpu_init(p3m.params.cao, p3m.params.mesh[0], p3m.params.alpha, box_l[0]);
MPI_Bcast(gpu_get_global_particle_vars_pointer_host(), sizeof(CUDA_global_part_vars), MPI_BYTE, 0, comm_cart);
p3m_init();
break;
#endif
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default: break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default: break;
}
#endif /* ifdef DIPOLES */
/* all Coulomb methods have a short range part, aka near field
correction. Even in case of switching off, we should call this,
since the required cutoff might have reduced. */
on_short_range_ia_change();
recalc_forces = 1;
}
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
}
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_program_start()
{
EVENT_TRACE(fprintf(stderr, "%d: on_program_start\n", this_node));
/* tell Electric fence that we do realloc(0) on purpose. */
#ifdef EFENCE
extern int EF_ALLOW_MALLOC_0;
EF_ALLOW_MALLOC_0 = 1;
#endif
register_sigint_handler();
if (this_node == 0) {
/* master node */
#ifdef FORCE_CORE
/* core should be the last exit handler (process dies) */
atexit(core);
#endif
atexit(mpi_stop);
}
/*
call the initialization of the modules here
*/
init_random();
init_bit_random();
setup_node_grid();
/* calculate initial minimimal number of cells (see tclcallback_min_num_cells) */
min_num_cells = calc_processor_min_num_cells();
/* initially go for domain decomposition */
dd_topology_init(&local_cells);
ghost_init();
/* Initialise force and energy tables */
force_and_energy_tables_init();
#ifdef ADRESS
#ifdef INTERFACE_CORRECTION
adress_force_and_energy_tables_init();
#endif
/* #ifdef THERMODYNAMIC_FORCE */
tf_tables_init();
/* #endif */
#endif
#ifdef P3M
p3m_pre_init();
#endif
#ifdef DP3M
dp3m_pre_init();
#endif
#ifdef LB_GPU
if(this_node == 0) {
//lb_pre_init_gpu();
}
#endif
#ifdef LB
lb_pre_init();
#endif
#ifdef REACTIONS
reaction.back_rate=-1.0;
#endif
/*
call all initializations to do only on the master node here.
*/
if (this_node == 0) {
/* interaction_data.c: make sure 0<->0 ia always exists */
make_particle_type_exist(0);
}
}
void on_integration_start()
{
char *errtext;
int i;
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} ");
}
for (i = 0; i < 3; i++)
if (local_box_l[i] < max_range) {
errtext = runtime_error(128 + TCL_INTEGER_SPACE);
ERROR_SPRINTF(errtext,"{013 box_l in direction %d is still too small} ", i);
}
#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} ");
}
if(cell_structure.type!=CELL_STRUCTURE_DOMDEC) {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{014 npt requires domain decomposition cellsystem} ");
}
#ifdef ELECTROSTATICS
switch(coulomb.method) {
case COULOMB_NONE: break;
#ifdef ELP3M
case COULOMB_P3M: break;
#endif /*ELP3M*/
case COULOMB_EWALD: break;
default: {
char *errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{014 npt only works with Ewald sum or P3M} ");
}
}
#endif /*ELECTROSTATICS*/
}
#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} ");
}
}
#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
/********************************************/
/* 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();
/* Update particle and observable information for routines in statistics.c */
invalidate_obs();
freePartCfg();
on_observable_calc();
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
#ifdef ELECTROSTATICS
if(temperature > 0.0)
coulomb.prefactor = coulomb.bjerrum * temperature;
else
coulomb.prefactor = coulomb.bjerrum;
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
P3M_init_charges();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
#endif
case COULOMB_EWALD:
EWALD_init();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default: break;
}
recalc_forces = 1;
#endif /* ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
if(temperature > 0.0)
coulomb.Dprefactor = coulomb.Dbjerrum * temperature;
else
coulomb.Dprefactor = coulomb.Dbjerrum;
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
P3M_init_dipoles();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
#endif
default: break;
}
recalc_forces = 1;
#endif /* ifdef MAGNETOSTATICS */
}
void on_constraint_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_constraint_change\n", this_node));
invalidate_obs();
recalc_forces = 1;
}
void on_cell_structure_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_cell_structure_change\n", this_node));
on_coulomb_change();
}
void on_integration_start()
{
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 */
/********************************************/
integrator_sanity_checks();
#ifdef NPT
integrator_npt_sanity_checks();
#endif
interactions_sanity_checks();
#ifdef CATALYTIC_REACTIONS
reactions_sanity_checks();
#endif
#ifdef LB
if(lattice_switch & LATTICE_LB) {
lb_sanity_checks();
}
#endif
#ifdef LB_GPU
if(lattice_switch & LATTICE_LB_GPU) {
lb_GPU_sanity_checks();
}
#endif
/********************************************/
/* end sanity checks */
/********************************************/
#ifdef LB_GPU
if(this_node == 0){
if (lb_reinit_particles_gpu) {
lb_realloc_particles_gpu();
lb_reinit_particles_gpu = 0;
}
}
#endif
#ifdef CUDA
if (reinit_particle_comm_gpu){
gpu_change_number_of_part_to_comm();
reinit_particle_comm_gpu = 0;
}
MPI_Bcast(gpu_get_global_particle_vars_pointer_host(), sizeof(CUDA_global_part_vars), MPI_BYTE, 0, comm_cart);
#endif
#ifdef METADYNAMICS
meta_init();
#endif
/* Prepare the thermostat */
if (reinit_thermo) {
thermo_init();
reinit_thermo = 0;
recalc_forces = 1;
}
/* Ensemble preparation: NVT or NPT */
integrate_ensemble_init();
/* Update particle and observable information for routines in statistics.cpp */
invalidate_obs();
freePartCfg();
on_observable_calc();
}
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 CATALYTIC_REACTIONS
if(reaction.ct_rate != 0.0) {
if( dd.use_vList == 0 || cell_structure.type != CELL_STRUCTURE_DOMDEC) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{105 The CATALYTIC_REACTIONS feature requires verlet lists and domain decomposition} ");
check_runtime_errors();
}
if(max_cut < reaction.range) {
errtext = runtime_error(128);
ERROR_SPRINTF(errtext,"{106 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();
/* Update particle and observable information for routines in statistics.c */
invalidate_obs();
freePartCfg();
on_observable_calc();
}
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();
}
