void energy_calc(double *result)
{
if (!interactions_sanity_checks())
return;
init_energies(&energy);
#ifdef CUDA
clear_energy_on_GPU();
#endif
espressoSystemInterface.update();
// Compute the energies from the energyActors
for (ActorList::iterator actor= energyActors.begin();
actor != energyActors.end(); ++actor)
(*actor)->computeEnergy(espressoSystemInterface);
on_observable_calc();
switch (cell_structure.type) {
case CELL_STRUCTURE_LAYERED:
layered_calculate_energies();
break;
case CELL_STRUCTURE_DOMDEC:
if(dd.use_vList) {
if (rebuild_verletlist)
build_verlet_lists();
calculate_verlet_energies();
}
else
calculate_link_cell_energies();
break;
case CELL_STRUCTURE_NSQUARE:
nsq_calculate_energies();
}
/* rescale kinetic energy */
energy.data.e[0] /= (2.0*time_step*time_step);
calc_long_range_energies();
#ifdef CUDA
copy_energy_from_GPU();
#endif
/* gather data */
MPI_Reduce(energy.data.e, result, energy.data.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
if (n_external_potentials > 0) {
double* energies = (double*) malloc(n_external_potentials*sizeof(double));
for (int i=0; i<n_external_potentials; i++) {
energies[i]=external_potentials[i].energy;
}
double* energies_sum = (double*) malloc(n_external_potentials*sizeof(double));
MPI_Reduce(energies, energies_sum, n_external_potentials, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
for (int i=0; i<n_external_potentials; i++) {
external_potentials[i].energy=energies_sum[i];
}
free(energies);
free(energies_sum);
}
}
void pressure_calc(double *result, double *result_t, double *result_nb, double *result_t_nb, int v_comp)
{
int n, i;
double volume = box_l[0]*box_l[1]*box_l[2];
if (!interactions_sanity_checks())
return;
init_virials(&virials);
init_p_tensor(&p_tensor);
init_virials_non_bonded(&virials_non_bonded);
init_p_tensor_non_bonded(&p_tensor_non_bonded);
on_observable_calc();
switch (cell_structure.type) {
case CELL_STRUCTURE_LAYERED:
layered_calculate_virials(v_comp);
break;
case CELL_STRUCTURE_DOMDEC:
if(dd.use_vList) {
if (rebuild_verletlist)
build_verlet_lists();
calculate_verlet_virials(v_comp);
}
else
calculate_link_cell_virials(v_comp);
break;
case CELL_STRUCTURE_NSQUARE:
nsq_calculate_virials(v_comp);
}
/* rescale kinetic energy (=ideal contribution) */
#ifdef ROTATION_PER_PARTICLE
fprintf(stderr, "Switching rotation per particle (#define ROTATION_PER_PARTICLE) and pressure calculation are incompatible.\n");
#endif
virials.data.e[0] /= (3.0*volume*time_step*time_step);
calc_long_range_virials();
#ifdef VIRTUAL_SITES_RELATIVE
vs_relative_pressure_and_stress_tensor(virials.vs_relative,p_tensor.vs_relative);
#endif
for (n = 1; n < virials.data.n; n++)
virials.data.e[n] /= 3.0*volume;
for(i=0; i<9; i++)
p_tensor.data.e[i] /= (volume*time_step*time_step);
for(i=9; i<p_tensor.data.n; i++)
p_tensor.data.e[i] /= volume;
/* Intra- and Inter- part of nonbonded interaction */
for (n = 0; n < virials_non_bonded.data_nb.n; n++)
virials_non_bonded.data_nb.e[n] /= 3.0*volume;
for(i=0; i<p_tensor_non_bonded.data_nb.n; i++)
p_tensor_non_bonded.data_nb.e[i] /= volume;
/* gather data */
MPI_Reduce(virials.data.e, result, virials.data.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
MPI_Reduce(p_tensor.data.e, result_t, p_tensor.data.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
MPI_Reduce(virials_non_bonded.data_nb.e, result_nb, virials_non_bonded.data_nb.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
MPI_Reduce(p_tensor_non_bonded.data_nb.e, result_t_nb, p_tensor_non_bonded.data_nb.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
}
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();
}
