void integrate_vv(int n_steps)
{
int i;
/* Prepare the Integrator */
on_integration_start();
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
/* Verlet list criterion */
skin2 = SQR(0.5 * skin);
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step: Preparation for first integration step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
if (recalc_forces) {
thermo_heat_up();
#ifdef LB
transfer_momentum = 0;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 0;
#endif
//VIRTUAL_SITES pos (and vel for DPD) update for security reason !!!
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) return;
#ifdef ADRESS
// adress_update_weights();
if (check_runtime_errors()) return;
#endif
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) return;
#endif
ghost_communicator(&cell_structure.collect_ghost_force_comm);
#ifdef ROTATION
convert_initial_torques();
#endif
thermo_cool_down();
/* Communication Step: ghost forces */
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
rescale_forces();
recalc_forces = 0;
}
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for(i=0;i<n_steps;i++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n",this_node,i));
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
/* Integration Steps: Step 1 and 2 of Velocity Verlet scheme:
v(t+0.5*dt) = v(t) + 0.5*dt * f(t)
p(t + dt) = p(t) + dt * v(t+0.5*dt)
NOTE 1: Prefactors do not occur in formulas since we use
rescaled forces and velocities.
NOTE 2: Depending on the integration method Step 1 and Step 2
cannot be combined for the translation.
*/
if(integ_switch == INTEG_METHOD_NPT_ISO || nemd_method != NEMD_METHOD_OFF) {
propagate_vel(); propagate_pos(); }
else
propagate_vel_pos();
#ifdef ROTATION
propagate_omega_quat();
#endif
#ifdef BOND_CONSTRAINT
/**Correct those particle positions that participate in a rigid/constrained bond */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
cells_update_ghosts();
//VIRTUAL_SITES update pos and vel (for DPD)
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) break;
#if defined(VIRTUAL_SITES_RELATIVE) && defined(LB)
// This is on a workaround stage:
// When using virtual sites relative and LB at the same time, it is necessary
// to reassemble the cell lists after all position updates, also of virtual
// particles.
if (cell_structure.type == CELL_STRUCTURE_DOMDEC && (!dd.use_vList) )
cells_update_ghosts();
#endif
#ifdef ADRESS
//adress_update_weights();
if (check_runtime_errors()) break;
#endif
#endif
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t+dt) as function of positions p(t+dt) ( and velocities v(t+0.5*dt) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) break;
#endif
/* Communication step: ghost forces */
ghost_communicator(&cell_structure.collect_ghost_force_comm);
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
if (check_runtime_errors())
break;
/* Integration Step: Step 4 of Velocity Verlet scheme:
v(t+dt) = v(t+0.5*dt) + 0.5*dt * f(t+dt) */
rescale_forces_propagate_vel();
recalc_forces = 0;
#ifdef LB
if (lattice_switch & LATTICE_LB) lattice_boltzmann_update();
if (check_runtime_errors()) break;
#endif
#ifdef LB_GPU
if(this_node == 0){
if (lattice_switch & LATTICE_LB_GPU) lattice_boltzmann_update_gpu();
}
#endif
#ifdef BOND_CONSTRAINT
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_vel_shake();
#endif
#ifdef ROTATION
convert_torques_propagate_omega();
#endif
//VIRTUAL_SITES update vel
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.update_ghost_pos_comm);
update_mol_vel();
if (check_runtime_errors()) break;
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if((this_node==0) && (integ_switch == INTEG_METHOD_NPT_ISO))
nptiso.p_inst_av += nptiso.p_inst;
#endif
/* Propagate time: t = t+dt */
sim_time += time_step;
}
/* verlet list statistics */
if(n_verlet_updates>0) verlet_reuse = n_steps/(double) n_verlet_updates;
else verlet_reuse = 0;
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.invalidate_p_vel = 0;
MPI_Bcast(&nptiso.p_inst, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&nptiso.p_diff, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&nptiso.volume, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
if(this_node==0) nptiso.p_inst_av /= 1.0*n_steps;
MPI_Bcast(&nptiso.p_inst_av, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
}
#endif
}
void integrate_vv(int n_steps)
{
int i;
/* Prepare the Integrator */
on_integration_start();
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
/* Verlet list criterion */
skin2 = SQR(0.5 * skin);
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step: Preparation for first integration step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
if (recalc_forces) {
thermo_heat_up();
#ifdef LB
transfer_momentum = 0;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 0;
#endif
//VIRTUAL_SITES pos (and vel for DPD) update for security reason !!!
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) return;
#ifdef ADRESS
// adress_update_weights();
if (check_runtime_errors()) return;
#endif
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) return;
#endif
ghost_communicator(&cell_structure.collect_ghost_force_comm);
#ifdef ROTATION
convert_initial_torques();
#endif
thermo_cool_down();
/* Communication Step: ghost forces */
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
rescale_forces();
recalc_forces = 0;
}
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for(i=0;i<n_steps;i++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n",this_node,i));
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
/* Integration Steps: Step 1 and 2 of Velocity Verlet scheme:
v(t+0.5*dt) = v(t) + 0.5*dt * f(t)
p(t + dt) = p(t) + dt * v(t+0.5*dt)
NOTE 1: Prefactors do not occur in formulas since we use
rescaled forces and velocities.
NOTE 2: Depending on the integration method Step 1 and Step 2
cannot be combined for the translation.
*/
if(integ_switch == INTEG_METHOD_NPT_ISO || nemd_method != NEMD_METHOD_OFF) {
propagate_vel(); propagate_pos(); }
else
propagate_vel_pos();
#ifdef ROTATION
propagate_omega_quat();
#endif
#ifdef BOND_CONSTRAINT
/**Correct those particle positions that participate in a rigid/constrained bond */
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
propagate_B_field(0.5*time_step);
if(maggs.yukawa)
maggs_propagate_psi_vel_pos(time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
cells_update_ghosts();
//VIRTUAL_SITES update pos and vel (for DPD)
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) break;
#ifdef ADRESS
//adress_update_weights();
if (check_runtime_errors()) break;
#endif
#endif
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t+dt) as function of positions p(t+dt) ( and velocities v(t+0.5*dt) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) break;
#endif
/* Communication step: ghost forces */
ghost_communicator(&cell_structure.collect_ghost_force_comm);
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
if (check_runtime_errors())
break;
/* Integration Step: Step 4 of Velocity Verlet scheme:
v(t+dt) = v(t+0.5*dt) + 0.5*dt * f(t+dt) */
rescale_forces_propagate_vel();
#ifdef LB
if (lattice_switch & LATTICE_LB) lattice_boltzmann_update();
if (check_runtime_errors()) break;
#endif
#ifdef LB_GPU
if(this_node == 0){
if (lattice_switch & LATTICE_LB_GPU) lattice_boltzmann_update_gpu();
}
#endif
#ifdef BOND_CONSTRAINT
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_vel_shake();
#endif
//VIRTUAL_SITES update vel
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.update_ghost_pos_comm);
update_mol_vel();
if (check_runtime_errors()) break;
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
propagate_B_field(0.5*time_step);
if(maggs.yukawa)
maggs_propagate_psi_vel(0.5*time_step);
MAGGS_TRACE(check_gauss_law(););
}
int lattice_read_file(Lattice* lattice, char* filename) {
// ExternalPotentialTabulated *e = &(external_potentials[number].e.tabulated);
FILE* infile = fopen(filename, "r");
if (!infile) {
runtimeErrorMsg() <<"Could not open file "<< filename << "\n";
return ES_ERROR;
}
char first_line[100];
char* token;
double res[3];
double size[3];
double offset[3]={0,0,0};
int dim=0;
if (fgets(first_line, 100, infile) == NULL) {
fprintf(stderr, "Nothing read from file\n");
return ES_ERROR;
}
token = strtok(first_line, " \t");
if (!token) { fprintf(stderr, "Error reading dimensionality\n"); return ES_ERROR; }
dim = atoi(token);
if (dim<=0) { fprintf(stderr, "Error reading dimensionality\n"); return ES_ERROR; }
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read box_l[0]\n"); return ES_ERROR; }
size[0] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read box_l[1]\n"); return ES_ERROR; }
size[1] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read box_l[2]\n"); return ES_ERROR;}
size[2] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read res[0]\n"); return ES_ERROR;}
res[0] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read res[1]\n"); return ES_ERROR;}
res[1] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read res[2]\n"); return ES_ERROR;}
res[2] = atof(token);
token = strtok(NULL, " \t");
if (token) {
offset[0]=atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read offset[1]\n"); return ES_ERROR;}
offset[1] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read offset[2]\n"); return ES_ERROR;}
offset[2] = atof(token);
}
lattice->offset[0]=offset[0];
lattice->offset[1]=offset[1];
lattice->offset[2]=offset[2];
int halosize=1;
if (size[0] > 0 && fabs(size[0] - box_l[0]) > ROUND_ERROR_PREC) {
runtimeErrorMsg() <<"Box size in x is wrong "<< size[0] << " vs " << box_l[0] <<"\n";
return ES_ERROR;
}
if (size[1] > 0 && fabs(size[1] - box_l[1]) > ROUND_ERROR_PREC) {
runtimeErrorMsg() <<"Box size in y is wrong "<< size[1] << " vs " << box_l[1] <<"\n";
return ES_ERROR;
}
if (size[2] > 0 && fabs(size[2] - box_l[2]) > ROUND_ERROR_PREC) {
runtimeErrorMsg() <<"Box size in z is wrong "<< size[2] << " vs " << box_l[2] <<"\n";
return ES_ERROR;
}
if (res[0] > 0)
if (skin/res[0]>halosize) halosize = (int)ceil(skin/res[0]);
if (res[1] > 0)
if (skin/res[1]>halosize) halosize = (int)ceil(skin/res[1]);
if (res[2] > 0)
if (skin/res[2]>halosize) halosize = (int)ceil(skin/res[2]);
// Now we count how many entries we have:
lattice->init(res, offset, halosize, dim);
lattice->interpolation_type = INTERPOLATION_LINEAR;
char* line = (char*) Utils::malloc((3+dim)*ES_DOUBLE_SPACE);
double pos[3];
double f[3];
int i;
while (fgets(line, 200, infile)) {
if (strlen(line)<2)
continue;
token = strtok(line, " \t");
if (!token) { fprintf(stderr, "Could not read pos[0]\n"); return ES_ERROR; }
pos[0] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read pos[1] in line:\n%s\n", line); return ES_ERROR; }
pos[1] = atof(token);
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read pos[1]\n"); return ES_ERROR; }
pos[2] = atof(token);
for (i=0; i<dim;i++) {
token = strtok(NULL, " \t");
if (!token) { fprintf(stderr, "Could not read f[%d]\n", i); return ES_ERROR; }
f[i] = atof(token);
}
lattice->set_data_for_global_position_with_periodic_image(pos, f);
}
free(line);
write_local_lattice_to_file("lattice", lattice);
if (check_runtime_errors()!=0)
return ES_ERROR;
return ES_OK;
}
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 integrate_sd(int n_steps)
{
/* Prepare the Integrator */
on_integration_start();
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
//if (recalc_forces) {
//thermo_heat_up();
ghost_communicator(&cell_structure.collect_ghost_force_comm);
#ifdef ROTATION
convert_initial_torques();
#endif
//thermo_cool_down();
/* Communication Step: ghost forces */
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
// prob. works only with harmonic bounds
calc_and_apply_mol_constraints();
#endif
/* should be pretty late, since it needs to zero out the total force */
#ifdef COMFIXED
calc_comfixed();
#endif
//rescale_forces();
#ifdef COLLISION_DETECTION
//should not be neccessery, as integrator avoids collision
handle_collisions();
#endif
// end of force calculation
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_init();
#endif
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for(int step=0;step<n_steps;step++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n",this_node,step));
//sd_set_particles_apart();
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if (step % ghmc_nmd == 0)
ghmc_momentum_update();
}
#endif
if(thermo_switch & ~(THERMO_SD|THERMO_BD) ){
static bool warned_thermo_sd_other=false;
if (!warned_thermo_sd_other){
fprintf (stderr, "Warning, using another thermo than the one provided by StokesDynamics breaks (most likely) StokesDynamics.\n");
warned_thermo_sd_other=true;
}
}
if (thermo_switch & THERMO_SD && thermo_switch &THERMO_BD) {
fprintf (stderr, "Warning: cannot use BD and SD. Disabeling BD!\n");
thermo_switch &= ~THERMO_BD;
}
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t) as function of positions p(t) ( and ``velocities'' v(t) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
force_calc();
#ifdef CATALYTIC_REACTIONS
integrate_reaction();
#endif
if (check_runtime_errors())
break;
#ifdef LB
if (lattice_switch & LATTICE_LB)
lattice_boltzmann_update();
if (check_runtime_errors())
break;
#endif
#ifdef LB_GPU
if(this_node == 0){
#ifdef ELECTROKINETICS
if (ek_initialized) {
ek_integrate();
}
else {
#endif
if (lattice_switch & LATTICE_LB_GPU)
lattice_boltzmann_update_gpu();
#ifdef ELECTROKINETICS
}
#endif
}
#endif //LB_GPU
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if((this_node==0) && (integ_switch == INTEG_METHOD_NPT_ISO))
nptiso.p_inst_av += nptiso.p_inst;
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if (step % ghmc_nmd == ghmc_nmd-1)
ghmc_mc();
}
#endif
/** Integration Steps: Update the Positions
\[ p_i(t + dt) = p_i(t) + dt * \mu_{ij} * f_j(t) + dt * \mu_{ij} * f^B_j \]
*/
propagate_pos_sd(); // we dont have velocities
#ifdef BOND_CONSTRAINT
static bool bond_constraint_with_sd_warned=false;
if (!bond_constraint_with_sd_warned){ // warn only once
fprintf (stderr, "Warning, using BOND_CONSTRAINT with StokesDynamics might not work as expected!.\n");
bond_constraint_with_sd_warned=true;
}
/**Correct those particle positions that participate in a rigid/constrained bond */
cells_update_ghosts();
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
/* Propagate time: t = t+dt */
sim_time += time_step;
}
/* verlet list statistics */
if(n_verlet_updates>0) verlet_reuse = n_steps/(double) n_verlet_updates;
else verlet_reuse = 0;
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.invalidate_p_vel = 0;
MPI_Bcast(&nptiso.p_inst, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.p_diff, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.volume, 1, MPI_DOUBLE, 0, comm_cart);
if(this_node==0) nptiso.p_inst_av /= 1.0*n_steps;
MPI_Bcast(&nptiso.p_inst_av, 1, MPI_DOUBLE, 0, comm_cart);
}
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_close();
#endif
}
void integrate_vv(int n_steps)
{
int i;
#ifdef REACTIONS
int c, np, n;
Particle * p1, *p2, **pairs;
Cell * cell;
double dist2, vec21[3], rand;
if(reaction.rate > 0) {
int reactants = 0, products = 0;
int tot_reactants = 0, tot_products = 0;
double ratexp, back_ratexp;
ratexp = exp(-time_step*reaction.rate);
on_observable_calc();
for (c = 0; c < local_cells.n; c++) {
/* Loop cell neighbors */
for (n = 0; n < dd.cell_inter[c].n_neighbors; n++) {
pairs = dd.cell_inter[c].nList[n].vList.pair;
np = dd.cell_inter[c].nList[n].vList.n;
/* verlet list loop */
for(i = 0; i < 2 * np; i += 2) {
p1 = pairs[i]; //pointer to particle 1
p2 = pairs[i+1]; //pointer to particle 2
if( (p1->p.type == reaction.reactant_type && p2->p.type == reaction.catalyzer_type) || (p2->p.type == reaction.reactant_type && p1->p.type == reaction.catalyzer_type) ) {
get_mi_vector(vec21, p1->r.p, p2->r.p);
dist2 = sqrlen(vec21);
if(dist2 < reaction.range * reaction.range) {
rand =d_random();
if(rand > ratexp) {
if(p1->p.type==reaction.reactant_type) {
p1->p.type = reaction.product_type;
}
else {
p2->p.type = reaction.product_type;
}
}
}
}
}
}
}
if (reaction.back_rate < 0) { // we have to determine it dynamically
/* we count now how many reactants and products are in the sim box */
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c];
p1 = cell->part;
np = cell->n;
for(i = 0; i < np; i++) {
if(p1[i].p.type == reaction.reactant_type)
reactants++;
else if(p1[i].p.type == reaction.product_type)
products++;
}
}
MPI_Allreduce(&reactants, &tot_reactants, 1, MPI_INT, MPI_SUM, comm_cart);
MPI_Allreduce(&products, &tot_products, 1, MPI_INT, MPI_SUM, comm_cart);
back_ratexp = ratexp * tot_reactants / tot_products ; //with this the asymptotic ratio reactant/product becomes 1/1 and the catalyzer volume only determines the time that it takes to reach this
}
else { //use the back reaction rate supplied by the user
back_ratexp = exp(-time_step*reaction.back_rate);
}
if(back_ratexp < 1 ) {
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c];
p1 = cell->part;
np = cell->n;
for(i = 0; i < np; i++) {
if(p1[i].p.type == reaction.product_type) {
rand = d_random();
if(rand > back_ratexp) {
p1[i].p.type=reaction.reactant_type;
}
}
}
}
}
on_particle_change();
}
#endif /* ifdef REACTIONS */
/* Prepare the Integrator */
on_integration_start();
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
/* Verlet list criterion */
skin2 = SQR(0.5 * skin);
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step: Preparation for first integration step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
if (recalc_forces) {
thermo_heat_up();
#ifdef LB
transfer_momentum = 0;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 0;
#endif
//VIRTUAL_SITES pos (and vel for DPD) update for security reason !!!
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) return;
#ifdef ADRESS
// adress_update_weights();
if (check_runtime_errors()) return;
#endif
#endif
#ifdef COLLISION_DETECTION
prepare_collision_queue();
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) return;
#endif
ghost_communicator(&cell_structure.collect_ghost_force_comm);
#ifdef ROTATION
convert_initial_torques();
#endif
thermo_cool_down();
/* Communication Step: ghost forces */
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
rescale_forces();
recalc_forces = 0;
#ifdef COLLISION_DETECTION
handle_collisions();
#endif
}
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for(i=0;i<n_steps;i++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n",this_node,i));
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
/* Integration Steps: Step 1 and 2 of Velocity Verlet scheme:
v(t+0.5*dt) = v(t) + 0.5*dt * f(t)
p(t + dt) = p(t) + dt * v(t+0.5*dt)
NOTE 1: Prefactors do not occur in formulas since we use
rescaled forces and velocities.
NOTE 2: Depending on the integration method Step 1 and Step 2
cannot be combined for the translation.
*/
if(integ_switch == INTEG_METHOD_NPT_ISO || nemd_method != NEMD_METHOD_OFF) {
propagate_vel(); propagate_pos(); }
else
propagate_vel_pos();
#ifdef BOND_CONSTRAINT
/**Correct those particle positions that participate in a rigid/constrained bond */
cells_update_ghosts();
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
cells_update_ghosts();
//VIRTUAL_SITES update pos and vel (for DPD)
#ifdef VIRTUAL_SITES
update_mol_vel_pos();
ghost_communicator(&cell_structure.update_ghost_pos_comm);
if (check_runtime_errors()) break;
#if defined(VIRTUAL_SITES_RELATIVE) && defined(LB)
// This is on a workaround stage:
// When using virtual sites relative and LB at the same time, it is necessary
// to reassemble the cell lists after all position updates, also of virtual
// particles.
if (cell_structure.type == CELL_STRUCTURE_DOMDEC && (!dd.use_vList) )
cells_update_ghosts();
#endif
#ifdef ADRESS
//adress_update_weights();
if (check_runtime_errors()) break;
#endif
#endif
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t+dt) as function of positions p(t+dt) ( and velocities v(t+0.5*dt) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
#ifdef COLLISION_DETECTION
prepare_collision_queue();
#endif
force_calc();
//VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.collect_ghost_force_comm);
init_forces_ghosts();
distribute_mol_force();
if (check_runtime_errors()) break;
#endif
/* Communication step: ghost forces */
ghost_communicator(&cell_structure.collect_ghost_force_comm);
/*apply trap forces to trapped molecules*/
#ifdef MOLFORCES
calc_and_apply_mol_constraints();
#endif
if (check_runtime_errors())
break;
/* Integration Step: Step 4 of Velocity Verlet scheme:
v(t+dt) = v(t+0.5*dt) + 0.5*dt * f(t+dt) */
rescale_forces_propagate_vel();
recalc_forces = 0;
#ifdef LB
if (lattice_switch & LATTICE_LB) lattice_boltzmann_update();
if (check_runtime_errors()) break;
#endif
#ifdef LB_GPU
if(this_node == 0){
if (lattice_switch & LATTICE_LB_GPU) lattice_boltzmann_update_gpu();
}
#endif
#ifdef BOND_CONSTRAINT
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_vel_shake();
#endif
#ifdef ROTATION
convert_torques_propagate_omega();
#endif
//VIRTUAL_SITES update vel
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.update_ghost_pos_comm);
update_mol_vel();
if (check_runtime_errors()) break;
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef COLLISION_DETECTION
handle_collisions();
#endif
#ifdef NPT
if((this_node==0) && (integ_switch == INTEG_METHOD_NPT_ISO))
nptiso.p_inst_av += nptiso.p_inst;
#endif
/* Propagate time: t = t+dt */
sim_time += time_step;
}
/* verlet list statistics */
if(n_verlet_updates>0) verlet_reuse = n_steps/(double) n_verlet_updates;
else verlet_reuse = 0;
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.invalidate_p_vel = 0;
MPI_Bcast(&nptiso.p_inst, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.p_diff, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.volume, 1, MPI_DOUBLE, 0, comm_cart);
if(this_node==0) nptiso.p_inst_av /= 1.0*n_steps;
MPI_Bcast(&nptiso.p_inst_av, 1, MPI_DOUBLE, 0, comm_cart);
}
#endif
}
void integrate_vv(int n_steps, int reuse_forces)
{
/* Prepare the Integrator */
on_integration_start();
#ifdef IMMERSED_BOUNDARY
// Here we initialize volume conservation
// This function checks if the reference volumes have been set and if necessary calculates them
IBM_InitVolumeConservation();
#endif
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
/* Verlet list criterion */
skin2 = SQR(0.5 * skin);
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step: Preparation for first integration step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
/* reuse_forces logic:
-1: recalculate forces unconditionally, mostly used for timing
0: recalculate forces if recalc_forces is set, meaning it is probably necessary
1: do not recalculate forces. Mostly when reading checkpoints with forces
*/
if (reuse_forces == -1 || (recalc_forces && reuse_forces != 1)) {
thermo_heat_up();
#ifdef LB
transfer_momentum = 0;
if (lattice_switch & LATTICE_LB && this_node == 0)
if (warnings) fprintf (stderr, "Warning: Recalculating forces, so the LB coupling forces are not included in the particle force the first time step. This only matters if it happens frequently during sampling.\n");
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 0;
if (lattice_switch & LATTICE_LB_GPU && this_node == 0)
if (warnings) fprintf (stderr, "Warning: Recalculating forces, so the LB coupling forces are not included in the particle force the first time step. This only matters if it happens frequently during sampling.\n");
#endif
force_calc();
if(integ_switch != INTEG_METHOD_STEEPEST_DESCENT) {
rescale_forces();
#ifdef ROTATION
convert_initial_torques();
#endif
}
thermo_cool_down();
}
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_init();
#endif
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for (int step=0; step<n_steps; step++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n", this_node, step));
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if (step % ghmc_nmd == 0)
ghmc_momentum_update();
}
#endif
/* Integration Steps: Step 1 and 2 of Velocity Verlet scheme:
v(t+0.5*dt) = v(t) + 0.5*dt * f(t)
p(t + dt) = p(t) + dt * v(t+0.5*dt)
NOTE 1: Prefactors do not occur in formulas since we use
rescaled forces and velocities.
NOTE 2: Depending on the integration method Step 1 and Step 2
cannot be combined for the translation.
*/
if (integ_switch == INTEG_METHOD_NPT_ISO || nemd_method != NEMD_METHOD_OFF) {
propagate_vel();
propagate_pos();
} else if(integ_switch == INTEG_METHOD_STEEPEST_DESCENT) {
if(steepest_descent_step())
break;
} else {
propagate_vel_pos();
}
#ifdef BOND_CONSTRAINT
/**Correct those particle positions that participate in a rigid/constrained bond */
cells_update_ghosts();
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t+dt) as function of positions p(t+dt) ( and velocities v(t+0.5*dt) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
force_calc();
// IMMERSED_BOUNDARY
#ifdef IMMERSED_BOUNDARY
// Now the forces are computed and need to go into the LB fluid
if (lattice_switch & LATTICE_LB) IBM_ForcesIntoFluid_CPU();
#ifdef LB_GPU
if (lattice_switch & LATTICE_LB_GPU) IBM_ForcesIntoFluid_GPU();
#endif
#endif
#ifdef CATALYTIC_REACTIONS
integrate_reaction();
#endif
if (check_runtime_errors())
break;
/* Integration Step: Step 4 of Velocity Verlet scheme:
v(t+dt) = v(t+0.5*dt) + 0.5*dt * f(t+dt) */
if(integ_switch != INTEG_METHOD_STEEPEST_DESCENT) {
rescale_forces_propagate_vel();
#ifdef ROTATION
convert_torques_propagate_omega();
#endif
}
// SHAKE velocity updates
#ifdef BOND_CONSTRAINT
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_vel_shake();
#endif
//VIRTUAL_SITES update vel
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.update_ghost_pos_comm);
update_mol_vel();
if (check_runtime_errors()) break;
#endif
// progagate one-step functionalities
#ifdef LB
if (lattice_switch & LATTICE_LB)
lattice_boltzmann_update();
if (check_runtime_errors())
break;
#endif
#ifdef LB_GPU
if(this_node == 0){
#ifdef ELECTROKINETICS
if (ek_initialized) {
ek_integrate();
}
else {
#endif
if (lattice_switch & LATTICE_LB_GPU)
lattice_boltzmann_update_gpu();
#ifdef ELECTROKINETICS
}
#endif
}
#endif //LB_GPU
// IMMERSED_BOUNDARY
#ifdef IMMERSED_BOUNDARY
IBM_UpdateParticlePositions();
// We reset all since otherwise the halo nodes may not be reset
// NB: the normal Espresso reset is also done after applying the forces
// if (lattice_switch & LATTICE_LB) IBM_ResetLBForces_CPU();
#ifdef LB_GPU
//if (lattice_switch & LATTICE_LB_GPU) IBM_ResetLBForces_GPU();
#endif
if (check_runtime_errors()) break;
// Ghost positions are now out-of-date
// We should update.
// Actually we seem to get the same results whether we do this here or not, but it is safer to do it
ghost_communicator(&cell_structure.update_ghost_pos_comm);
#endif // IMMERSED_BOUNDARY
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if((this_node==0) && (integ_switch == INTEG_METHOD_NPT_ISO))
nptiso.p_inst_av += nptiso.p_inst;
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if (step % ghmc_nmd == ghmc_nmd-1)
ghmc_mc();
}
#endif
if(integ_switch != INTEG_METHOD_STEEPEST_DESCENT) {
/* Propagate time: t = t+dt */
sim_time += time_step;
}
}
/* verlet list statistics */
if(n_verlet_updates>0) verlet_reuse = n_steps/(double) n_verlet_updates;
else verlet_reuse = 0;
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.invalidate_p_vel = 0;
MPI_Bcast(&nptiso.p_inst, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.p_diff, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.volume, 1, MPI_DOUBLE, 0, comm_cart);
if(this_node==0) nptiso.p_inst_av /= 1.0*n_steps;
MPI_Bcast(&nptiso.p_inst_av, 1, MPI_DOUBLE, 0, comm_cart);
}
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_close();
#endif
}
void integrate_vv(int n_steps, int reuse_forces)
{
int i;
/* Prepare the Integrator */
on_integration_start();
/* if any method vetoes (P3M not initialized), immediately bail out */
if (check_runtime_errors())
return;
/* Verlet list criterion */
skin2 = SQR(0.5 * skin);
INTEG_TRACE(fprintf(stderr,"%d: integrate_vv: integrating %d steps (recalc_forces=%d)\n",
this_node, n_steps, recalc_forces));
/* Integration Step: Preparation for first integration step:
Calculate forces f(t) as function of positions p(t) ( and velocities v(t) ) */
/* reuse_forces logic:
-1: recalculate forces unconditionally, mostly used for timing
0: recalculate forces if recalc_forces is set, meaning it is probably necessary
1: do not recalculate forces. Mostly when reading checkpoints with forces
*/
if (reuse_forces == -1 || (recalc_forces && reuse_forces != 1)) {
thermo_heat_up();
#ifdef LB
transfer_momentum = 0;
if (lattice_switch & LATTICE_LB && this_node == 0)
if (warnings) fprintf (stderr, "Warning: Recalculating forces, so the LB coupling forces are not included in the particle force the first time step. This only matters if it happens frequently during sampling.\n");
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 0;
if (lattice_switch & LATTICE_LB_GPU && this_node == 0)
if (warnings) fprintf (stderr, "Warning: Recalculating forces, so the LB coupling forces are not included in the particle force the first time step. This only matters if it happens frequently during sampling.\n");
#endif
force_calc();
rescale_forces();
#ifdef ROTATION
convert_initial_torques();
#endif
thermo_cool_down();
}
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_init();
#endif
if (check_runtime_errors())
return;
n_verlet_updates = 0;
/* Integration loop */
for(i=0;i<n_steps;i++) {
INTEG_TRACE(fprintf(stderr,"%d: STEP %d\n",this_node,i));
#ifdef BOND_CONSTRAINT
save_old_pos();
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if ((int) fmod(i,ghmc_nmd) == 0)
ghmc_momentum_update();
}
#endif
/* Integration Steps: Step 1 and 2 of Velocity Verlet scheme:
v(t+0.5*dt) = v(t) + 0.5*dt * f(t)
p(t + dt) = p(t) + dt * v(t+0.5*dt)
NOTE 1: Prefactors do not occur in formulas since we use
rescaled forces and velocities.
NOTE 2: Depending on the integration method Step 1 and Step 2
cannot be combined for the translation.
*/
if(integ_switch == INTEG_METHOD_NPT_ISO || nemd_method != NEMD_METHOD_OFF) {
propagate_vel(); propagate_pos(); }
else
propagate_vel_pos();
#ifdef BOND_CONSTRAINT
/**Correct those particle positions that participate in a rigid/constrained bond */
cells_update_ghosts();
correct_pos_shake();
#endif
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if (check_runtime_errors())
break;
#endif
/* Integration Step: Step 3 of Velocity Verlet scheme:
Calculate f(t+dt) as function of positions p(t+dt) ( and velocities v(t+0.5*dt) ) */
#ifdef LB
transfer_momentum = 1;
#endif
#ifdef LB_GPU
transfer_momentum_gpu = 1;
#endif
force_calc();
#ifdef CATALYTIC_REACTIONS
integrate_reaction();
#endif
if (check_runtime_errors())
break;
/* Integration Step: Step 4 of Velocity Verlet scheme:
v(t+dt) = v(t+0.5*dt) + 0.5*dt * f(t+dt) */
rescale_forces_propagate_vel();
#ifdef ROTATION
convert_torques_propagate_omega();
#endif
// SHAKE velocity updates
#ifdef BOND_CONSTRAINT
ghost_communicator(&cell_structure.update_ghost_pos_comm);
correct_vel_shake();
#endif
//VIRTUAL_SITES update vel
#ifdef VIRTUAL_SITES
ghost_communicator(&cell_structure.update_ghost_pos_comm);
update_mol_vel();
if (check_runtime_errors()) break;
#endif
// progagate one-step functionalities
#ifdef LB
if (lattice_switch & LATTICE_LB)
lattice_boltzmann_update();
if (check_runtime_errors())
break;
#endif
#ifdef LB_GPU
if(this_node == 0){
#ifdef ELECTROKINETICS
if (ek_initialized) {
ek_integrate();
}
else {
#endif
if (lattice_switch & LATTICE_LB_GPU)
lattice_boltzmann_update_gpu();
#ifdef ELECTROKINETICS
}
#endif
}
#endif //LB_GPU
#ifdef ELECTROSTATICS
if(coulomb.method == COULOMB_MAGGS) {
maggs_propagate_B_field(0.5*time_step);
}
#endif
#ifdef NPT
if((this_node==0) && (integ_switch == INTEG_METHOD_NPT_ISO))
nptiso.p_inst_av += nptiso.p_inst;
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC) {
if ((int) fmod(i,ghmc_nmd) == ghmc_nmd-1)
ghmc_mc();
}
#endif
/* Propagate time: t = t+dt */
sim_time += time_step;
}
/* verlet list statistics */
if(n_verlet_updates>0) verlet_reuse = n_steps/(double) n_verlet_updates;
else verlet_reuse = 0;
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.invalidate_p_vel = 0;
MPI_Bcast(&nptiso.p_inst, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.p_diff, 1, MPI_DOUBLE, 0, comm_cart);
MPI_Bcast(&nptiso.volume, 1, MPI_DOUBLE, 0, comm_cart);
if(this_node==0) nptiso.p_inst_av /= 1.0*n_steps;
MPI_Bcast(&nptiso.p_inst_av, 1, MPI_DOUBLE, 0, comm_cart);
}
#endif
#ifdef GHMC
if(thermo_switch & THERMO_GHMC)
ghmc_close();
#endif
}