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Update fix_wall_region_kokkos.cpp

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alphataubio
2024-10-07 17:46:15 -04:00
parent 5a7dd950fc
commit 9d2e892c0e
1 changed files with 11 additions and 11 deletions
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22
src/KOKKOS/fix_wall_region_kokkos.cpp
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@ -164,29 +164,29 @@ void FixWallRegionKokkos<DeviceType>::wall_particle(int i, value_type result) co
int n = region->surface(d_x(i,0), d_x(i,1), d_x(i,2), cutoff); int n = region->surface(d_x(i,0), d_x(i,1), d_x(i,2), cutoff);
for ( int m = 0; m < n; m++) { for ( int m = 0; m < n; m++) {
if (region->contact[m].r <= tooclose) if (region->d_contact[m].r <= tooclose)
Kokkos::abort("Particle outside surface of region used in fix wall/region"); Kokkos::abort("Particle outside surface of region used in fix wall/region");
else else
rinv = 1.0 / region->contact[m].r; rinv = 1.0 / region->d_contact[m].r;
double fwallKK, engKK; double fwallKK, engKK;
if (style == LJ93) if (style == LJ93)
engKK = lj93(region->contact[m].r,fwallKK); engKK = lj93(region->d_contact[m].r,fwallKK);
else if (style == LJ126) else if (style == LJ126)
engKK = lj126(region->contact[m].r,fwallKK); engKK = lj126(region->d_contact[m].r,fwallKK);
else if (style == LJ1043) else if (style == LJ1043)
engKK = lj1043(region->contact[m].r,fwallKK); engKK = lj1043(region->d_contact[m].r,fwallKK);
else if (style == MORSE) else if (style == MORSE)
engKK = morse(region->contact[m].r,fwallKK); engKK = morse(region->d_contact[m].r,fwallKK);
else if (style == COLLOID) else if (style == COLLOID)
engKK = colloid(region->contact[m].r,d_radius(i),fwallKK); engKK = colloid(region->d_contact[m].r,d_radius(i),fwallKK);
else else
engKK = harmonic(region->contact[m].r,fwallKK); engKK = harmonic(region->d_contact[m].r,fwallKK);
double delx = region->contact[m].delx; double delx = region->d_contact[m].delx;
double dely = region->contact[m].dely; double dely = region->d_contact[m].dely;
double delz = region->contact[m].delz; double delz = region->d_contact[m].delz;
double fx = fwall * delx * rinv; double fx = fwall * delx * rinv;
double fy = fwall * dely * rinv; double fy = fwall * dely * rinv;
double fz = fwall * delz * rinv; double fz = fwall * delz * rinv;