/* combined setter function for all fmm parameters */
FCSResult fcs_fmm_setup(FCS handle, fcs_int absrel, fcs_float tolerance_energy, fcs_int dipole_correction, fcs_int system, fcs_int maxdepth, fcs_int unroll_limit, fcs_int load/*, fcs_int potential, fcs_float radius*/)
{
FCSResult result;
result = fcs_fmm_set_absrel(handle,absrel);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_tolerance_energy(handle,tolerance_energy);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_dipole_correction(handle, dipole_correction);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_internal_tuning(handle, system);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_maxdepth(handle, maxdepth);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_unroll_limit(handle, unroll_limit);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_balanceload(handle, load);
CHECK_RESULT_RETURN(result);
/*
result = fcs_fmm_set_potential(handle, potential);
CHECK_RESULT_RETURN(result);
result = fcs_fmm_set_dipole_correction(handle, dipole_correction);
CHECK_RESULT_RETURN(result);
*/
return FCS_RESULT_SUCCESS;
}
/* initialization function for basic fmm parameters */
FCSResult fcs_fmm_init(FCS handle)
{
FMM_CHECK_RETURN_RESULT(handle, __func__);
handle->fmm_param = malloc(sizeof(*handle->fmm_param));
/* setting fmm parameters to invalid values (or default values, if possible) */
handle->fmm_param->absrel = FCS_FMM_STANDARD_ERROR;
handle->fmm_param->tolerance_energy = -1.0;
handle->fmm_param->dipole_correction = -1;
handle->fmm_param->potential = -1;
handle->fmm_param->cusp_radius = -1.0;
fcs_fmm_set_absrel( handle, FCS_FMM_CUSTOM_RELATIVE );
fcs_fmm_set_tolerance_energy( handle, 1e-3 );
fcs_fmm_set_dipole_correction( handle, FCS_FMM_ACTIVE_DIPOLE_CORRECTION );
fcs_fmm_set_internal_tuning( handle, FCS_FMM_HOMOGENOUS_SYSTEM );
fcs_fmm_set_balanceload( handle, 1 );
fcs_fmm_set_define_loadvector( handle, 1 );
fcs_fmm_set_maxdepth( handle, 20 );
fcs_fmm_set_unroll_limit( handle, 9 );
/* FCSResult result; */
void* ptr;
ptr = malloc(4096);
fmm_cinit(ptr);
fcs_set_method_context( handle, ptr );
handle->fmm_param->wignersize = 0;
handle->fmm_param->wignerptr = NULL;
fcs_fmm_set_max_particle_move(handle, -1);
fcs_fmm_set_resort(handle, 0);
handle->fmm_param->fmm_resort = FCS_FMM_RESORT_NULL;
handle->shift_positions = 0;
handle->destroy = fcs_fmm_destroy;
handle->set_tolerance = fcs_fmm_set_tolerance;
/* handle->get_tolerance = fcs_fmm_get_tolerance;*/
handle->set_parameter = fcs_fmm_set_parameter;
handle->print_parameters = fcs_fmm_print_parameters;
handle->tune = fcs_fmm_tune;
handle->run = fcs_fmm_run;
handle->set_compute_virial = fcs_fmm_require_virial;
handle->get_virial = fcs_fmm_get_virial;
handle->set_max_particle_move = fcs_fmm_set_max_particle_move;
handle->set_resort = fcs_fmm_set_resort;
handle->get_resort = fcs_fmm_get_resort;
handle->get_resort_availability = fcs_fmm_get_resort_availability;
handle->get_resort_particles = fcs_fmm_get_resort_particles;
handle->resort_ints = fcs_fmm_resort_ints;
handle->resort_floats = fcs_fmm_resort_floats;
handle->resort_bytes = fcs_fmm_resort_bytes;
return FCS_RESULT_SUCCESS;
}
FCSResult fcs_fmm_set_tolerance(FCS handle, fcs_int tolerance_type, fcs_float tolerance)
{
FMM_CHECK_RETURN_RESULT(handle, __func__);
if (tolerance_type == FCS_TOLERANCE_TYPE_ENERGY)
{
fcs_fmm_set_absrel(handle, FCS_FMM_CUSTOM_ABSOLUTE);
fcs_fmm_set_tolerance_energy(handle, tolerance);
} else if (tolerance_type == FCS_TOLERANCE_TYPE_ENERGY_REL)
{
fcs_fmm_set_absrel(handle, FCS_FMM_CUSTOM_RELATIVE);
fcs_fmm_set_tolerance_energy(handle, tolerance);
} else
{
return fcs_result_create(FCS_ERROR_NULL_ARGUMENT, __func__, "Unsupported tolerance type. FMM only supports FCS_TOLERANCE_TYPE_ENERGY and FCS_TOLERANCE_TYPE_ENERGY_REL.");
}
return FCS_RESULT_SUCCESS;
}
void init_fcs(void) {
FCSResult res;
fcs_int srf = 1;
char *method;
fcs_int pbc [3] = { pbc_dirs.x, pbc_dirs.y, pbc_dirs.z };
fcs_float BoxX[3] = { box_x.x, box_x.y, box_x.z };
fcs_float BoxY[3] = { box_y.x, box_y.y, box_y.z };
fcs_float BoxZ[3] = { box_z.x, box_z.y, box_z.z };
fcs_float off [3] = { 0.0, 0.0, 0.0 };
/* subtract CM momentum */
if (0 == imdrestart) {
int i, k; real ptot[4], ptot_2[4], px, py, pz;
ptot[0] = 0.0; ptot[1] = 0.0; ptot[2] = 0.0, ptot[3] = 0.0;
for (k=0; k<NCELLS; ++k) { /* loop over all cells */
cell *p = CELLPTR(k);
for (i=0; i<p->n; i++) {
ptot[0] += IMPULS(p,i,X);
ptot[1] += IMPULS(p,i,Y);
ptot[2] += IMPULS(p,i,Z);
ptot[3] += MASSE(p,i);
}
}
#ifdef MPI
MPI_Allreduce( ptot, ptot_2, 4, REAL, MPI_SUM, cpugrid);
ptot[0] = ptot_2[0];
ptot[1] = ptot_2[1];
ptot[2] = ptot_2[2];
ptot[3] = ptot_2[3];
#endif
px = ptot[0]/ptot[3];
py = ptot[1]/ptot[3];
pz = ptot[2]/ptot[3];
for (k=0; k<NCELLS; ++k) { /* loop over all cells */
cell *p = CELLPTR(k);
for (i=0; i<p->n; i++) {
IMPULS(p,i,X) -= px * MASSE(p,i);
IMPULS(p,i,Y) -= py * MASSE(p,i);
IMPULS(p,i,Z) -= pz * MASSE(p,i);
}
}
}
switch (fcs_method) {
case FCS_METH_DIRECT: method = "direct"; break;
case FCS_METH_PEPC: method = "pepc"; break;
case FCS_METH_FMM: method = "fmm"; break;
case FCS_METH_P3M: method = "p3m"; srf = fcs_near_field_flag; break;
case FCS_METH_P2NFFT: method = "p2nfft"; srf = fcs_near_field_flag; break;
case FCS_METH_VMG: method = "vmg"; break;
case FCS_METH_PP3MG: method = "pp3mg"; break;
}
/* initialize handle and set common parameters */
res = fcs_init(&handle, method, cpugrid);
ASSERT_FCS(res);
res = fcs_set_common(handle, srf, BoxX, BoxY, BoxZ, off, pbc, natoms);
ASSERT_FCS(res);
res = fcs_require_virial(handle, 1);
ASSERT_FCS(res);
/* set method specific parameters */
switch (fcs_method) {
#ifdef FCS_ENABLE_DIRECT
case FCS_METH_DIRECT:
/* nothing to do */
break;
#endif
#ifdef FCS_ENABLE_PEPC
case FCS_METH_PEPC:
res = fcs_pepc_setup(handle, (fcs_float)fcs_pepc_eps,
(fcs_float)fcs_pepc_theta );
ASSERT_FCS(res);
res = fcs_pepc_set_num_walk_threads( handle, (fcs_int)fcs_pepc_nthreads );
ASSERT_FCS(res);
break;
#endif
#ifdef FCS_ENABLE_FMM
case FCS_METH_FMM:
res = fcs_fmm_set_absrel(handle, (fcs_int)fcs_fmm_absrel);
ASSERT_FCS(res);
res = fcs_fmm_set_tolerance_energy(handle, (fcs_float)fcs_tolerance);
ASSERT_FCS(res);
break;
#endif
#ifdef FCS_ENABLE_P3M
case FCS_METH_P3M:
if (0==srf) {
res = fcs_p3m_set_r_cut(handle, (fcs_float)fcs_rcut);
ASSERT_FCS(res);
}
res = fcs_set_tolerance(handle, FCS_TOLERANCE_TYPE_FIELD,
(fcs_float)fcs_tolerance);
ASSERT_FCS(res);
if (fcs_grid_dim.x)
res = fcs_p3m_set_grid(handle, (fcs_int)fcs_grid_dim.x);
ASSERT_FCS(res);
break;
#endif
#ifdef FCS_ENABLE_P2NFFT
case FCS_METH_P2NFFT:
if (0==srf) {
res = fcs_p2nfft_set_r_cut(handle, (fcs_float)fcs_rcut);
ASSERT_FCS(res);
}
res = fcs_set_tolerance(handle, FCS_TOLERANCE_TYPE_FIELD,
(fcs_float)fcs_tolerance);
ASSERT_FCS(res);
if (fcs_grid_dim.x) {
res = fcs_p2nfft_set_grid(handle, (fcs_int)fcs_grid_dim.x,
(fcs_int)fcs_grid_dim.y, (fcs_int)fcs_grid_dim.z);
ASSERT_FCS(res);
}
if (fcs_p2nfft_intpol_order) {
res = fcs_p2nfft_set_pnfft_interpolation_order(handle,
(fcs_int)fcs_p2nfft_intpol_order);
ASSERT_FCS(res);
}
if (fcs_p2nfft_epsI) {
res = fcs_p2nfft_set_epsI(handle, (fcs_float)fcs_p2nfft_epsI);
ASSERT_FCS(res);
}
//res = fcs_p2nfft_set_pnfft_window_by_name(handle, "bspline");
//ASSERT_FCS(res);
break;
#endif
#ifdef FCS_ENABLE_VMG
case FCS_METH_VMG:
if (fcs_vmg_near_field_cells) {
res = fcs_vmg_set_near_field_cells(handle, (fcs_int)fcs_vmg_near_field_cells);
ASSERT_FCS(res);
}
if (fcs_vmg_interpol_order) {
res = fcs_vmg_set_interpolation_order(handle, (fcs_int)fcs_vmg_interpol_order);
ASSERT_FCS(res);
}
if (fcs_vmg_discr_order) {
res = fcs_vmg_set_discretization_order(handle, (fcs_int)fcs_vmg_discr_order);
ASSERT_FCS(res);
}
if (fcs_iter_tolerance > 0) {
res = fcs_vmg_set_precision(handle, (fcs_float)fcs_iter_tolerance);
ASSERT_FCS(res);
}
break;
#endif
#ifdef FCS_ENABLE_PP3MG
case FCS_METH_PP3MG:
/* use default values, if not specified otherwise */
if (fcs_grid_dim.x) {
res = fcs_pp3mg_set_cells_x(handle, (fcs_int)fcs_grid_dim.x);
ASSERT_FCS(res);
res = fcs_pp3mg_set_cells_y(handle, (fcs_int)fcs_grid_dim.y);
ASSERT_FCS(res);
res = fcs_pp3mg_set_cells_z(handle, (fcs_int)fcs_grid_dim.z);
ASSERT_FCS(res);
}
if (fcs_pp3mg_ghosts) {
res = fcs_pp3mg_set_ghosts(handle, (fcs_int)fcs_pp3mg_ghosts);
ASSERT_FCS(res);
}
if (fcs_pp3mg_degree) {
res = fcs_pp3mg_set_degree(handle, (fcs_int)fcs_pp3mg_degree);
ASSERT_FCS(res);
}
if (fcs_pp3mg_max_part) {
res = fcs_pp3mg_set_max_particles(handle, (fcs_int)fcs_pp3mg_max_part);
ASSERT_FCS(res);
}
if (fcs_max_iter) {
res = fcs_pp3mg_set_max_iterations(handle,(fcs_int)fcs_max_iter);
ASSERT_FCS(res);
}
if (fcs_iter_tolerance > 0) {
res = fcs_pp3mg_set_tol(handle, (fcs_float)fcs_iter_tolerance);
ASSERT_FCS(res);
}
break;
#endif
default:
error("FCS method unknown or not implemented");
break;
}
pack_fcs();
res = fcs_tune(handle, nloc, nloc_max, pos, chg);
ASSERT_FCS(res);
/* inform about tuned parameters */
switch (fcs_method) {
fcs_int grid_dim[3];
fcs_float r_cut;
#ifdef FCS_ENABLE_P3M
case FCS_METH_P3M:
res = fcs_p3m_get_r_cut(handle, &r_cut);
ASSERT_FCS(res);
res = fcs_p3m_get_grid(handle, grid_dim);
ASSERT_FCS(res);
if (0==myid)
printf("FCS: Tuned grid dimensions, cutoff: %d %d %d, %f\n",
grid_dim[0], grid_dim[1], grid_dim[2], r_cut);
break;
#endif
#ifdef FCS_ENABLE_P2NFFT
case FCS_METH_P2NFFT:
res = fcs_p2nfft_get_grid(handle, grid_dim, grid_dim+1, grid_dim+2);
ASSERT_FCS(res);
res = fcs_p2nfft_get_r_cut(handle, &r_cut);
ASSERT_FCS(res);
if (0==myid)
printf("FCS: Tuned grid dimensions, cutoff: %d %d %d, %f\n",
grid_dim[0], grid_dim[1], grid_dim[2], r_cut);
break;
#endif
#ifdef FCS_ENABLE_PP3MG
case FCS_METH_PP3MG:
res = fcs_pp3mg_get_cells_x(handle, grid_dim );
ASSERT_FCS(res);
res = fcs_pp3mg_get_cells_y(handle, grid_dim+1);
ASSERT_FCS(res);
res = fcs_pp3mg_get_cells_z(handle, grid_dim+2);
if (0==myid)
printf("FCS: Tuned grid dimensions: %d %d %d\n",
grid_dim[0], grid_dim[1], grid_dim[2]);
ASSERT_FCS(res);
break;
#endif
default:
break;
}
/* add near-field potential, after fcs_tune */
if (0==srf) fcs_update_pottab();
}
