void EspressoSystemInterface::gatherParticles() {
Cell *cell;
Particle *p;
int i,c,np;
// get particles from other nodes
#ifdef CUDA
if (m_gpu)
{
if(gpu_get_global_particle_vars_pointer_host()->communication_enabled) {
ESIF_TRACE(puts("Calling copy_part_data_to_gpu()"));
copy_part_data_to_gpu();
reallocDeviceMemory(gpu_get_global_particle_vars_pointer_host()->number_of_particles);
if(m_splitParticleStructGpu && (this_node == 0))
split_particle_struct();
}
}
#endif
if (needsQ() || needsR()) {
R.clear();
#ifdef ELECTROSTATICS
Q.clear();
#endif
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c];
p = cell->part;
np = cell->n;
if(needsR())
R.reserve(R.size()+np);
#ifdef ELECTROSTATICS
if(needsQ())
Q.reserve(Q.size()+np);
#endif
for(i = 0; i < np; i++) {
if(needsR())
R.push_back(Vector3(p[i].r.p));
#ifdef ELECTROSTATICS
if(needsQ())
Q.push_back(p[i].p.q);
#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
#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_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();
}
