void test_smooth_r4<float_type>::test()
{
// place particles along the x-axis within one half of the box,
// put every second particle at the origin
unsigned int npart = particle->nparticle();
vector_type dx(0);
dx[0] = box->edges()(0, 0) / npart / 2;
std::vector<vector_type> r_list(particle->nparticle());
std::vector<unsigned int> species(particle->nparticle());
for (unsigned int k = 0; k < r_list.size(); ++k) {
r_list[k] = (k % 2) ? k * dx : vector_type(0);
species[k] = (k < npart_list[0]) ? 0U : 1U; // set particle type for a binary mixture
}
BOOST_CHECK( set_position(*particle, r_list.begin()) == r_list.end() );
BOOST_CHECK( set_species(*particle, species.begin()) == species.end() );
// read forces and other stuff from device
std::vector<float> en_pot(particle->nparticle());
BOOST_CHECK( get_potential_energy(*particle, en_pot.begin()) == en_pot.end() );
std::vector<vector_type> f_list(particle->nparticle());
BOOST_CHECK( get_force(*particle, f_list.begin()) == f_list.end() );
float const eps = std::numeric_limits<float>::epsilon();
for (unsigned int i = 0; i < npart; ++i) {
unsigned int type1 = species[i];
unsigned int type2 = species[(i + 1) % npart];
vector_type r = r_list[i] - r_list[(i + 1) % npart];
vector_type f = f_list[i];
// reference values from host module
host_float_type fval, en_pot_;
host_float_type rr = inner_prod(r, r);
std::tie(fval, en_pot_) = (*host_potential)(rr, type1, type2);
if (rr < host_potential->rr_cut(type1, type2)) {
double rcut = host_potential->r_cut(type1, type2);
// the GPU force module stores only a fraction of these values
en_pot_ /= 2;
// the first term is from the smoothing, the second from the potential
// (see lennard_jones.cpp from unit tests)
float const tolerance = 8 * eps * (1 + rcut/(rcut - std::sqrt(rr))) + 10 * eps;
BOOST_CHECK_SMALL(norm_inf(fval * r - f), std::max(norm_inf(fval * r), 1.f) * tolerance * 2);
BOOST_CHECK_CLOSE_FRACTION(en_pot_, en_pot[i], 2 * tolerance);
}
else {
// when the distance is greater than the cutoff
// set the force and the pair potential to zero
fval = en_pot_ = 0;
BOOST_CHECK_SMALL(norm_inf(f), eps);
BOOST_CHECK_SMALL(en_pot[i], eps);
}
}
}
Float HybridMonteCarlo::get_total_energy() const
{
return get_kinetic_energy()+get_potential_energy();
}
static void
time_integration_loop_hubble(Forceinfo *fi, Nbodyinfo *nb)
{
double zval; /* red shift at T=0 */
double tmpzz;
double t, t0, dt1, tpresent;
double W, K, E0, E, Q;
double cm[3], cmv[3];
int step = 0;
double tsnapout, timageout;
t = 0.0;
tpresent = 16.0; /* present time must be 16.0 */
zval = 24.0;
tmpzz = pow(1.0/(zval+1), 3.0/2.0);
t0 = tmpzz/(1.0-tmpzz)*tpresent;
fi->eps = (zval+1)*pow(t0/(tpresent+t0), 2.0/3.0)*eps0;
dt1 = dt0;
tsnapout = dtsnapout;
timageout = dtimageout;
PR(t0, f); PR(dt0, f); PRL(dt1, f);
PR(tstart,f); PR(tpresent,f); PR(dt,f); PRL(dtsnapout,f); PRL(dtimageout,f);
if (cputime_flag) {
vtc_turnon_cputime();
}
vtc_init_cputime();
vtc_print_cputime("initial vtc_get_force start at");
#if DIRECT /* direct sum */
if (grape_flag) {
vtc_set_scale(512.0, nb->m[0]);
fi->calculator = GRAPE_FORCEONLY;
vtc_get_force_direct(fi, nb);
#if CALCPOTENTIAL
fi->calculator = GRAPE_POTENTIALONLY;
vtc_get_force_direct(fi, nb);
fi->calculator = GRAPE_FORCEONLY;
#endif
}
else {
vtc_get_force_direct(fi, nb);
}
#else /* tree */
if (grape_flag) {
fi->calculator = GRAPE_FORCEONLY;
vtc_get_force_tree(fi, nb);
#if CALCPOTENTIAL
fi->calculator = GRAPE_POTENTIALONLY;
vtc_get_force_tree(fi, nb);
fi->calculator = GRAPE_FORCEONLY;
#endif
}
else {
vtc_get_force_tree(fi, nb);
}
#endif /* direct/tree */
vtc_print_cputime("initial vtc_get_force end at");
fprintf(stderr, "ninteraction: %e list_len_avg: %6.5f nwalk: %d\n",
fi->ninteraction, (double)fi->ninteraction/nb->n, fi->nwalk);
K = get_kinetic_energy(nb);
#if CALCPOTENTIAL
W = get_potential_energy(nb);
E = E0 = W+K;
PR(E0, f); PR(W, f);
#endif
PRL(K, f);
plot_nbody(t, nb);
/* calculate force at T=0 and quit */
if (snapout_flag && dtsnapout == 0.0) {
static int nout = 0;
char fn[255];
snapout_acc_flag = 1;
sprintf(fn, snapoutfile, nout);
PRL(fn, s);
if (ionemo_flag) {
write_binary(fn, t, nb);
}
else if (usepob_flag) {
write_pob(fn, t, nb);
}
else {
write_ascii(fn, t, nb);
}
vtc_print_cputime("exit at");
return;
}
while (t < tend) {
if (fi->eps < eps) {
double eps1;
eps1 = (zval+1)*pow((t+t0)/(tpresent+t0), 2.0/3.0)*eps0;
fi->eps = (eps1 < eps ? eps1 : eps);
}
else {
fi->eps = eps;
}
if (dt1 < dt) {
dt1 = dt0*(t+t0)/t0;
}
else {
dt1 = dt;
}
if (step%outlogstep == outlogstep - 1 && cputime_flag) {
vtc_turnon_cputime();
}
else {
vtc_turnoff_cputime();
}
push_velocity(0.5*dt1, nb);
push_position(dt1, nb);
vtc_init_cputime();
#if DIRECT /* direct sum */
vtc_get_force_direct(fi, nb);
#else /* tree */
vtc_get_force_tree(fi, nb);
#endif /* direct/tree */
vtc_print_cputime("vtc_get_force end at");
push_velocity(0.5*dt1, nb);
vtc_print_cputime("integration end at");
plot_nbody(t, nb);
if (step%outlogstep == outlogstep - 1) {
fprintf(stderr, "ninteraction: %e list_len_avg: %6.5f nwalk: %d\n",
fi->ninteraction, fi->ninteraction/nb->n, fi->nwalk);
K = get_kinetic_energy(nb);
#if CALCPOTENTIAL
if (grape_flag) {
fi->calculator = GRAPE_POTENTIALONLY;
#if DIRECT /* direct sum */
vtc_get_force_direct(fi, nb);
#else /* tree */
vtc_get_force_tree(fi, nb);
#endif /* direct/tree */
fi->calculator = GRAPE_FORCEONLY;
}
W = get_potential_energy(nb);
E = W+K;
Q = K/(K-E);
fprintf(stderr, "\nT= %f K= %f Q= %f E= %f Eerr= %f Eabserr= %f\n",
t, K, Q, E, (E0-E)/E0, E0-E);
#else
fprintf(stderr, "\nT= %f K= %f\n", t, K);
#endif
fprintf(stderr, "step: %d\n", step);
fprintf(stderr, "T: %f current eps: %f dt: %f\n",
t, fi->eps, dt1);
get_cmterms(nb, cm, cmv);
fprintf(stderr, "CM %15.13e %15.13e %15.13e\n",
cm[0], cm[1], cm[2]);
fprintf(stderr, "CMV %15.13e %15.13e %15.13e\n",
cmv[0], cmv[1], cmv[2]);
}
if (tsnapout < t && snapout_flag) {
static int nout = 0;
char fn[255];
char cmd[255];
sprintf(fn, snapoutfile, nout);
PRL(fn, s);
if (ionemo_flag) {
write_binary(fn, t, nb);
}
else if (usepob_flag) {
write_pob(fn, t, nb);
}
else {
write_ascii(fn, t, nb);
}
if (command_exec_flag) {
sprintf(cmd, "%s %s %03d", command_name, fn, nout);
fprintf(stderr, "execute %s\n", cmd);
system(cmd);
}
nout++;
PR(t, f); PRL(fn, s);
tsnapout += dtsnapout;
}
if (timageout < t && imageout_flag) {
static int nout = 0;
char fn[255];
char cmd[255];
sprintf(fn, snapoutfile, nout);
strcat(fn, ".gif");
PRL(fn, s);
vtc_plotstar(nb->x, nb->n, t, image_scale, fn);
nout++;
PR(t, f); PRL(fn, s);
timageout += dtimageout;
}
t += dt1;
step++;
vtc_print_cputime("exit at");
} /* main loop */
}
static void
time_integration_loop(Forceinfo *fi, Nbodyinfo *nb)
{
int i, nstep;
int outsnapstep, outimagestep;
double W, K, E0, E, Q;
double cm[3], cmv[3];
double t = tstart;
nstep = (int)((tend-tstart)/dt+0.1);
dt = (tend-tstart)/nstep;
outsnapstep = (int) (dtsnapout/dt+0.1);
outimagestep = (int) (dtimageout/dt+0.1);
PR(tstart,f); PR(tend,f); PR(dt,f); PRL(dtsnapout,f); PRL(dtimageout,f);
if (cputime_flag) {
vtc_turnon_cputime();
}
vtc_init_cputime();
vtc_print_cputime("initial vtc_get_force start at");
#if DIRECT /* direct sum */
if (grape_flag) {
vtc_set_scale(512.0, nb->m[0]);
#if MDGRAPE2
fi->calculator = GRAPE_FORCEONLY;
#else
fi->calculator = GRAPE;
#endif /* MDGRAPE2 */
vtc_get_force_direct(fi, nb);
#if CALCPOTENTIAL && MDGRAPE2
fi->calculator = GRAPE_POTENTIALONLY;
vtc_get_force_direct(fi, nb);
fi->calculator = GRAPE_FORCEONLY;
#endif /* CALCPOTENTIAL && MDGRAPE2 */
}
else {
#if CALCPOTENTIAL
fi->calculator = HOST;
#endif /* CALCPOTENTIAL */
vtc_get_force_direct(fi, nb);
}
#else /* tree */
if (grape_flag) {
#if NOFORCE
fi->calculator = NOCALCULATOR;
#elif MDGRAPE2
fi->calculator = GRAPE_FORCEONLY;
#else
fi->calculator = GRAPE;
#endif /* NOFORCE */
vtc_get_force_tree(fi, nb);
#if CALCPOTENTIAL && MDGRAPE2
fi->calculator = GRAPE_POTENTIALONLY;
vtc_get_force_tree(fi, nb);
fi->calculator = GRAPE_FORCEONLY;
#endif /* CALCPOTENTIAL && MDGRAPE2 */
}
else {
#if CALCPOTENTIAL
fi->calculator = HOST;
#endif /* CALCPOTENTIAL */
vtc_get_force_tree(fi, nb);
}
#endif
vtc_print_cputime("initial vtc_get_force end at");
fprintf(stderr, "ninteraction: %e list_len_avg: %6.5f nwalk: %d\n",
fi->ninteraction, (double)fi->ninteraction/nb->n, fi->nwalk);
K = get_kinetic_energy(nb);
#if CALCPOTENTIAL
W = get_potential_energy(nb);
E = E0 = W+K;
PR(E0, 20.17f); PR(W, 20.17f);
#endif
PRL(K, f);
plot_nbody(t, nb);
/* calculate force at T=0 and quit */
if (snapout_flag && dtsnapout == 0.0) {
static int nout = 0;
char fn[255];
snapout_acc_flag = 1;
sprintf(fn, snapoutfile, nout);
PRL(fn, s);
if (ionemo_flag) {
write_binary(fn, t, nb);
}
else if (usepob_flag) {
write_pob(fn, t, nb);
}
else {
write_ascii(fn, t, nb);
}
vtc_print_cputime("exit at");
#if USE_GM_API
fprintf(stderr, "will m2_gm_finalize...\n");
m2_gm_finalize();
fprintf(stderr, "done m2_gm_finalize.\n");
#endif /* USE_GM_API */
}
for (i = 0; i < nstep; i++) {
if (i%outlogstep == outlogstep - 1 && cputime_flag) {
vtc_turnon_cputime();
}
else {
vtc_turnoff_cputime();
}
fprintf(stderr, "step %d\n", i);
push_velocity(0.5*dt, nb);
push_position(dt, nb);
t = tstart+(i+1)*dt;
vtc_init_cputime();
#if DIRECT /* direct sum */
vtc_get_force_direct(fi, nb);
#else /* tree */
vtc_get_force_tree(fi, nb);
#endif
vtc_print_cputime("vtc_get_force end at");
push_velocity(0.5*dt, nb);
vtc_print_cputime("integration end at");
plot_nbody(t, nb);
if (i%outlogstep == outlogstep - 1) {
fprintf(stderr, "ninteraction: %e list_len_avg: %6.5f nwalk: %d\n",
fi->ninteraction, fi->ninteraction/nb->n, fi->nwalk);
K = get_kinetic_energy(nb);
#if CALCPOTENTIAL
#if MDGRAPE2
if (grape_flag) {
fi->calculator = GRAPE_POTENTIALONLY;
#if DIRECT /* direct sum */
vtc_get_force_direct(fi, nb);
#else /* tree */
vtc_get_force_tree(fi, nb);
#endif /* direct/tree */
fi->calculator = GRAPE_FORCEONLY;
}
#endif /* MDGRAPE2 */
W = get_potential_energy(nb);
E = W+K;
Q = K/(K-E);
fprintf(stderr, "\nT= %f K= %20.17f Q= %20.17f E= %20.17f Eerr= %20.17f Eabserr= %20.17f\n",
t, K, Q, E, (E0-E)/E0, E0-E);
#else /* CALCPOTENTIAL */
fprintf(stderr, "\nT= %f K= %20.17f\n", t, K);
#endif /* CALCPOTENTIAL */
fprintf(stderr, "step: %d\n", i);
get_cmterms(nb, cm, cmv);
fprintf(stderr, "CM %15.13e %15.13e %15.13e\n",
cm[0], cm[1], cm[2]);
fprintf(stderr, "CMV %15.13e %15.13e %15.13e\n",
cmv[0], cmv[1], cmv[2]);
}
if (i%outsnapstep == outsnapstep - 1 && snapout_flag) {
static int nout = 0;
char fn[255];
char cmd[255];
sprintf(fn, snapoutfile, nout);
PRL(fn, s);
if (ionemo_flag) {
write_binary(fn, t, nb);
}
else if (usepob_flag) {
write_pob(fn, t, nb);
}
else {
write_ascii(fn, t, nb);
}
if (command_exec_flag) {
sprintf(cmd, "%s %s %03d", command_name, fn, nout);
fprintf(stderr, "execute %s\n", cmd);
system(cmd);
}
nout++;
PR(t, f); PRL(fn, s);
}
if (i%outimagestep == outimagestep - 1 && imageout_flag) {
static int nout = 0;
char fn[255];
char cmd[255];
char msg[255];
double center[2];
sprintf(fn, snapoutfile, nout);
strcat(fn, ".gif");
PRL(fn, s);
sprintf(msg, "t: %5.3f", t);
center[0] = 0.0;
center[1] = 0.0;
// vtc_plotstar(fn, nb, msg, image_scale, center, 1e10, NULL, NULL);
// vtc_plotstar(nb->x, nb->m, nb->n, t, image_scale, fn);
nout++;
PR(t, f); PRL(fn, s);
}
vtc_print_cputime("exit at");
} /* i loop */
}