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Switch N_max from global to local
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@stanmoore1
stanmoore1 committed Feb 5, 2018
1 parent c9e3b3e commit fbe8b07
Showing 1 changed file with 71 additions and 34 deletions.
105 changes: 71 additions & 34 deletions src/input.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -426,27 +426,13 @@ void Input::create_lattice(Comm* comm) {

// Create Simple Cubic Lattice
if(lattice_style == LATTICE_SC) {
system->grow(lattice_nx*lattice_ny*lattice_nz);
s = *system;
h_x = Kokkos::create_mirror_view(s.x);
h_v = Kokkos::create_mirror_view(s.v);
h_q = Kokkos::create_mirror_view(s.q);
h_type = Kokkos::create_mirror_view(s.type);
h_id = Kokkos::create_mirror_view(s.id);

system->domain_x = lattice_constant * lattice_nx;
system->domain_y = lattice_constant * lattice_ny;
system->domain_z = lattice_constant * lattice_nz;
T_INT n = 0;

comm->create_domain_decomposition();
s = *system;

// Initialize system using the equivalent of the LAMMPS
// velocity geom option, i.e. uniform random kinetic energies.
// zero out momentum of the whole system afterwards, to eliminate
// drift (bad for energy statistics)

T_INT ix_start = s.sub_domain_lo_x/s.domain_x * lattice_nx - 0.5;
T_INT iy_start = s.sub_domain_lo_y/s.domain_y * lattice_ny - 0.5;
T_INT iz_start = s.sub_domain_lo_z/s.domain_z * lattice_nz - 0.5;
Expand All @@ -455,6 +441,40 @@ void Input::create_lattice(Comm* comm) {
T_INT iy_end = s.sub_domain_hi_y/s.domain_y * lattice_ny + 0.5;
T_INT iz_end = s.sub_domain_hi_z/s.domain_z * lattice_nz + 0.5;

T_INT n = 0;

for(T_INT iz=iz_start; iz<=iz_end; iz++) {
T_FLOAT ztmp = lattice_constant * (iz+lattice_offset_z);
for(T_INT iy=iy_start; iy<=iy_end; iy++) {
T_FLOAT ytmp = lattice_constant * (iy+lattice_offset_y);
for(T_INT ix=ix_start; ix<=ix_end; ix++) {
T_FLOAT xtmp = lattice_constant * (ix+lattice_offset_x);
if((xtmp >= s.sub_domain_lo_x) &&
(ytmp >= s.sub_domain_lo_y) &&
(ztmp >= s.sub_domain_lo_z) &&
(xtmp < s.sub_domain_hi_x) &&
(ytmp < s.sub_domain_hi_y) &&
(ztmp < s.sub_domain_hi_z) ) {
n++;
}
}
}
}
system->N_local = n;
system->N = n;
system->grow(n);
s = *system;
h_x = Kokkos::create_mirror_view(s.x);
h_v = Kokkos::create_mirror_view(s.v);
h_q = Kokkos::create_mirror_view(s.q);
h_type = Kokkos::create_mirror_view(s.type);
h_id = Kokkos::create_mirror_view(s.id);

// Initialize system using the equivalent of the LAMMPS
// velocity geom option, i.e. uniform random kinetic energies.
// zero out momentum of the whole system afterwards, to eliminate
// drift (bad for energy statistics)

for(T_INT iz=iz_start; iz<=iz_end; iz++) {
T_FLOAT ztmp = lattice_constant * (iz+lattice_offset_z);
for(T_INT iy=iy_start; iy<=iy_end; iy++) {
Expand All @@ -477,8 +497,6 @@ void Input::create_lattice(Comm* comm) {
}
}
}
system->N_local = n;
system->N = n;
comm->reduce_int(&system->N,1);

// Make ids unique over all processes
Expand All @@ -493,28 +511,13 @@ void Input::create_lattice(Comm* comm) {

// Create Face Centered Cubic (FCC) Lattice
if(lattice_style == LATTICE_FCC) {
system->grow(4*lattice_nx*lattice_ny*lattice_nz);
s = *system;
h_x = Kokkos::create_mirror_view(s.x);
h_v = Kokkos::create_mirror_view(s.v);
h_q = Kokkos::create_mirror_view(s.q);
h_type = Kokkos::create_mirror_view(s.type);
h_id = Kokkos::create_mirror_view(s.id);

system->domain_x = lattice_constant * lattice_nx;
system->domain_y = lattice_constant * lattice_ny;
system->domain_z = lattice_constant * lattice_nz;

T_INT n = 0;

comm->create_domain_decomposition();
s = *system;

// Initialize system using the equivalent of the LAMMPS
// velocity geom option, i.e. uniform random kinetic energies.
// zero out momentum of the whole system afterwards, to eliminate
// drift (bad for energy statistics)

double basis[4][3];
basis[0][0] = 0.0; basis[0][1] = 0.0; basis[0][2] = 0.0;
basis[1][0] = 0.5; basis[1][1] = 0.5; basis[1][2] = 0.0;
Expand All @@ -535,6 +538,43 @@ void Input::create_lattice(Comm* comm) {
T_INT iy_end = s.sub_domain_hi_y/s.domain_y * lattice_ny + 0.5;
T_INT iz_end = s.sub_domain_hi_z/s.domain_z * lattice_nz + 0.5;

T_INT n = 0;

for(T_INT iz=iz_start; iz<=iz_end; iz++) {
for(T_INT iy=iy_start; iy<=iy_end; iy++) {
for(T_INT ix=ix_start; ix<=ix_end; ix++) {
for(int k = 0; k<4; k++) {
T_FLOAT xtmp = lattice_constant * (1.0*ix+basis[k][0]);
T_FLOAT ytmp = lattice_constant * (1.0*iy+basis[k][1]);
T_FLOAT ztmp = lattice_constant * (1.0*iz+basis[k][2]);
if((xtmp >= s.sub_domain_lo_x) &&
(ytmp >= s.sub_domain_lo_y) &&
(ztmp >= s.sub_domain_lo_z) &&
(xtmp < s.sub_domain_hi_x) &&
(ytmp < s.sub_domain_hi_y) &&
(ztmp < s.sub_domain_hi_z) ) {
n++;
}
}
}
}
}

system->N_local = n;
system->N = n;
system->grow(n);
s = *system;
h_x = Kokkos::create_mirror_view(s.x);
h_v = Kokkos::create_mirror_view(s.v);
h_q = Kokkos::create_mirror_view(s.q);
h_type = Kokkos::create_mirror_view(s.type);
h_id = Kokkos::create_mirror_view(s.id);

// Initialize system using the equivalent of the LAMMPS
// velocity geom option, i.e. uniform random kinetic energies.
// zero out momentum of the whole system afterwards, to eliminate
// drift (bad for energy statistics)

for(T_INT iz=iz_start; iz<=iz_end; iz++) {
for(T_INT iy=iy_start; iy<=iy_end; iy++) {
for(T_INT ix=ix_start; ix<=ix_end; ix++) {
Expand All @@ -560,9 +600,6 @@ void Input::create_lattice(Comm* comm) {
}
}

system->N_local = n;
system->N = n;

// Make ids unique over all processes
T_INT N_local_offset = n;
comm->scan_int(&N_local_offset,1);
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