/* partial momentum update step for ghmc */
void partial_momentum_update()
{
int i, j, c, np;
Particle *part;
double sigmat, sigmar;
//fprintf(stderr,"%d: temp before partial update: %f. expected: %f\n",this_node,calc_local_temp(),temperature);
sigmat = sqrt(temperature); sigmar = sqrt(temperature);
for (c = 0; c < local_cells.n; c++) {
np = local_cells.cell[c]->n;
part = local_cells.cell[c]->part;
for (i = 0; i < np; i++) {
#ifdef MASS
sigmat = sqrt(temperature / PMASS(part[i]));
#endif
for (j = 0; j < 3; j++) {
part[i].m.v[j] = cosp*(part[i].m.v[j])+sinp*(sigmat*gaussian_random()*time_step);
#ifdef ROTATION
#ifdef ROTATIONAL_INERTIA
sigmar = sqrt(temperature / part[i].p.rinertia[j]);
#endif
part[i].m.omega[j] = cosp*(part[i].m.omega[j])+sinp*(sigmar*gaussian_random());
#endif
}
}
}
//fprintf(stderr,"%d: temp after partial update: %f\n", this_node, calc_local_temp());
}
/* momentum update step of ghmc */
void simple_momentum_update()
{
int i, j, c, np;
Particle *part;
double sigmat, sigmar;
sigmat = sqrt(temperature); sigmar = sqrt(temperature);
for (c = 0; c < local_cells.n; c++) {
np = local_cells.cell[c]->n;
part = local_cells.cell[c]->part;
for (i = 0; i < np; i++) {
#ifdef VIRTUAL_SITES
if (ifParticleIsVirtual(&part[i])) continue;
#endif
#ifdef MASS
sigmat = sqrt(temperature / PMASS(part[i]));
#endif
for (j = 0; j < 3; j++) {
part[i].m.v[j] = sigmat*gaussian_random()*time_step;
#ifdef ROTATION
#ifdef ROTATIONAL_INERTIA
sigmar = sqrt(temperature / part[i].p.rinertia[j]);
#endif
part[i].m.omega[j] = sigmar*gaussian_random();
#endif
}
}
}
//fprintf(stderr,"%d: temp after simple update: %f\n",this_node,calc_local_temp());
}
static void create_burst(xProcess_PCB_ptr process)
{
time_t burst_length;
time_t io_service_time;
char buffer[BUFFER_SIZE];
/* Determine the length of the CPU burst */
burst_length = gaussian_random(CPU_BURST_MEDIAN, CPU_BURST_SIGMA);
/*
* Determine the manner in which the quantum will end. The idle
* process always runs to the end of its quantum
*/
if (xSimulator_time() + burst_length > timer_time) { /* CPU Burst */
/* Determine if the process will end on this CPU burst */
if (0 == (rand() % END_PROCESS_PROBABILITY)) {
burst_length = rand() % (timer_time - xSimulator_time());
process_end_time = xSimulator_time() + burst_length;
process_end_event = schedule_event(process_end_time, xSystem_process_end, NULL);
} else {
/* Just allow the timer to handle everything */
}
} else { /* The slice ends with blocking I/O */
io_start_time = xSimulator_time() + burst_length;
io_service_time = gaussian_random(IO_BURST_MEDIAN, IO_BURST_SIGMA);
io_end_time = io_start_time + io_service_time;
io_start_event = schedule_event(io_start_time, xSystem_io_start, NULL);
io_end_event = schedule_event(io_end_time, xSystem_io_end, process);
snprintf(buffer, BUFFER_SIZE, "Scheduled I/O burst to end at %08ld.", io_end_time);
print(process, buffer);
}
}
std::vector<std::pair<int, int> > generate_distro(double distro_radius, int num_points)
{
std::vector<std::pair<int, int> > distribution;
for (int i = 0; i < num_points; i++)
distribution.push_back(
std::pair<int, int>(
(int) gaussian_random(0, distro_radius),
(int) gaussian_random(0, distro_radius)
)
);
return distribution;
}
static void create_process(void)
{
xProcess_PCB_ptr process;
time_t time;
process = xProcess_create(rand() % (PRIORITY_MAXIMUM + 1));
time = xSimulator_time() +
gaussian_random(CPU_BURST_MEDIAN, CPU_BURST_SIGMA);
schedule_event(time, xSystem_process_start, process);
}
inline int calc_drude_forces(Particle *p1, Particle *p2, Bonded_ia_parameters *iaparams, double dx[3], double force1[3], double force2[3])
{
int dummy,i;
double dist2 = sqrlen(dx);
double dist = sqrt(dist2);
if ((iaparams->p.drude.r_cut > 0.0) && (dist > iaparams->p.drude.r_cut))
return 1;
double force_harmonic[3] = {0., 0., 0.};
double force_subt_elec[3] = {0., 0., 0.};
double force_lv_com[3] = {0., 0., 0.};
double force_lv_dist[3] = {0., 0., 0.};
double chgfac = p1->p.q*p2->p.q;
double fac_harmonic = -iaparams->p.drude.k;
double gamma_c = iaparams->p.drude.gamma_core;
double gamma_d = iaparams->p.drude.gamma_drude;
double temp_c = iaparams->p.drude.temp_core;
double temp_d = iaparams->p.drude.temp_drude;
double mass_c = p1->p.mass;
double mass_d = p2->p.mass;
double mass_tot = mass_d + mass_c;
double mass_tot_inv = 1.0 / mass_tot;
double mass_red = mass_d * mass_c / mass_tot;
double mass_red_inv = 1.0 / mass_red;
//double rnd_c[3] = { (d_random()-0.5), (d_random()-0.5), (d_random()-0.5) };
//double rnd_d[3] = { (d_random()-0.5), (d_random()-0.5), (d_random()-0.5) };
for (i=0;i<3;i++) {
double com_vel = mass_tot_inv * (mass_c * p1->m.v[i] + mass_d * p2->m.v[i]);
//force_lv_com[i] = -gamma_c / time_step * com_vel + sqrt(24.0 * gamma_c / time_step * temp_c) * (d_random()-0.5);
force_lv_com[i] = -gamma_c / time_step * com_vel + sqrt(2.0 * gamma_c / time_step * temp_c) * gaussian_random();
double dist_vel = p2->m.v[i] - p1->m.v[i];
//force_lv_dist[i] = -gamma_d / time_step * dist_vel + sqrt(24.0 * gamma_d / time_step * temp_d) * (d_random()-0.5);
force_lv_dist[i] = -gamma_d / time_step * dist_vel + sqrt(2.0 * gamma_d / time_step * temp_d) * gaussian_random();
}
/* Apply forces:
-Harmonic bond
-Langevin thermostat on distance core-drude and com in lab coords result in cross terms for velocities and rnd kicks */
if (dist<ROUND_ERROR_PREC) { /* dx[] == 0: the force is undefined. Let's use a random direction and no spring */
for(i=0;i<3;i++) {
dx[i] = d_random()-0.5;
}
dist2 = sqrlen(dx);
dist = sqrt(dist2);
fac_harmonic = 0;
fprintf(stderr,"dist<ROUND_ERROR_PREC");
}
for (i=0;i<3;i++) {
force_harmonic[i] = fac_harmonic*dx[i];
force1[i] = mass_c * mass_tot_inv * force_lv_com[i] - force_lv_dist[i] + force_harmonic[i]; //Core
force2[i] = mass_d * mass_tot_inv * force_lv_com[i] + force_lv_dist[i] - force_harmonic[i]; //Drude
//force_subt_elec[i] = -coulomb.prefactor * chgfac * dx[i] / dist / dist2;
//force1[i] = mass_c * mass_tot_inv * force_lv_com[i] - force_lv_dist[i] + force_harmonic[i] + force_subt_elec[i]; //Core
//force2[i] = mass_d * mass_tot_inv * force_lv_com[i] + force_lv_dist[i] - force_harmonic[i] - force_subt_elec[i]; //Drude
//force1[i] = force_com[i] + force_harmonic[i] + force_subt_elec[i]; //Core
//force2[i] = force_com[i] - force_harmonic[i] - force_subt_elec[i]; //Drude
}
//fprintf(stderr,"Core Tot: %g %g %g\n", force1[0],force1[1],force1[2]);
//fprintf(stderr,"Drude Tot: %g %g %g\n", force2[0],force2[1],force2[2]);
/*
fprintf(stderr,"\ndx: %g %g %g\n", dx[0],dx[1],dx[2]);
fprintf(stderr,"dv: %g %g %g\n", p2->m.v[0] - p1->m.v[0],p2->m.v[1] - p1->m.v[1],p2->m.v[2] - p1->m.v[2]);
fprintf(stderr,"Harmonic: %g %g %g\n", force_harmonic[0],force_harmonic[1],force_harmonic[2]);
fprintf(stderr,"Subt_elec: %g %g %g\n", force_subt_elec[0],force_subt_elec[1],force_subt_elec[2]);
fprintf(stderr,"Dist: %g %g %g\n", force_lv_dist[0],force_lv_dist[1],force_lv_dist[2]);
fprintf(stderr,"Com: %g %g %g\n", force_lv_com[0],force_lv_com[1],force_lv_com[2]);
fprintf(stderr,"Core Tot: %g %g %g\n", force1[0],force1[1],force1[2]);
fprintf(stderr,"Drude Tot: %g %g %g\n", force2[0],force2[1],force2[2]);
*/
ONEPART_TRACE(if(p1->p.identity==check_id) fprintf(stderr,"%d: OPT: DRUDE f = (%.3e,%.3e,%.3e)\n",this_node,p1->f.f[0]+force1[0],p1->f.f[1]+force1[1],p1->f.f[2]+force1[2]));
ONEPART_TRACE(if(p2->p.identity==check_id) fprintf(stderr,"%d: OPT: DRUDE f = (%.3e,%.3e,%.3e)\n",this_node,p2->f.f[0]+force2[0],p2->f.f[1]+force2[1],p2->f.f[2]+force2[2]));
return 0;
}
