242 lines
7.8 KiB
C++
242 lines
7.8 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "fix_nve_sphere_kokkos.h"
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#include "atom_masks.h"
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#include "atom_kokkos.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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enum{NONE,DIPOLE};
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixNVESphereKokkos<DeviceType>::FixNVESphereKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixNVESphere(lmp, narg, arg)
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{
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kokkosable = 1;
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fuse_integrate_flag = 1;
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atomKK = (AtomKokkos *)atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = EMPTY_MASK;
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datamask_modify = EMPTY_MASK;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVESphereKokkos<DeviceType>::cleanup_copy()
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{
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id = style = nullptr;
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vatom = nullptr;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVESphereKokkos<DeviceType>::init()
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{
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FixNVESphere::init();
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVESphereKokkos<DeviceType>::initial_integrate(int /*vflag*/)
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{
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if (extra == DIPOLE)
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atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK | MU_MASK);
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else
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atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK);
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x = atomKK->k_x.view<DeviceType>();
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v = atomKK->k_v.view<DeviceType>();
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omega = atomKK->k_omega.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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torque = atomKK->k_torque.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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rmass = atomKK->k_rmass.view<DeviceType>();
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radius = atomKK->k_radius.view<DeviceType>();
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mu = atomKK->k_mu.view<DeviceType>();
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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FixNVESphereKokkosInitialIntegrateFunctor<DeviceType> f(this);
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Kokkos::parallel_for(nlocal,f);
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if (extra == DIPOLE)
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atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK | MU_MASK);
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else
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atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK);
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}
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/* ---------------------------------------------------------------------- */
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template <class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void FixNVESphereKokkos<DeviceType>::initial_integrate_item(const int i) const
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{
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const double dtfrotate = dtf / inertia;
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if (mask(i) & groupbit) {
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const double dtfm = dtf / rmass(i);
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v(i,0) += dtfm * f(i,0);
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v(i,1) += dtfm * f(i,1);
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v(i,2) += dtfm * f(i,2);
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x(i,0) += dtv * v(i,0);
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x(i,1) += dtv * v(i,1);
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x(i,2) += dtv * v(i,2);
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const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
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omega(i,0) += dtirotate * torque(i,0);
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omega(i,1) += dtirotate * torque(i,1);
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omega(i,2) += dtirotate * torque(i,2);
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if (extra == DIPOLE) {
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const double g0 = mu(i,0) + dtv * (omega(i,1) * mu(i,2) - omega(i,2) * mu(i,1));
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const double g1 = mu(i,1) + dtv * (omega(i,2) * mu(i,0) - omega(i,0) * mu(i,2));
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const double g2 = mu(i,2) + dtv * (omega(i,0) * mu(i,1) - omega(i,1) * mu(i,0));
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const double msq = g0*g0 + g1*g1 + g2*g2;
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const double scale = mu(i,3)/sqrt(msq);
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mu(i,0) = g0*scale;
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mu(i,1) = g1*scale;
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mu(i,2) = g2*scale;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVESphereKokkos<DeviceType>::final_integrate()
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{
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atomKK->sync(execution_space, V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK);
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v = atomKK->k_v.view<DeviceType>();
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omega = atomKK->k_omega.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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torque = atomKK->k_torque.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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rmass = atomKK->k_rmass.view<DeviceType>();
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radius = atomKK->k_radius.view<DeviceType>();
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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FixNVESphereKokkosFinalIntegrateFunctor<DeviceType> f(this);
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Kokkos::parallel_for(nlocal,f);
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atomKK->modified(execution_space, V_MASK | OMEGA_MASK);
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}
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/* ---------------------------------------------------------------------- */
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template <class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void FixNVESphereKokkos<DeviceType>::final_integrate_item(const int i) const
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{
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const double dtfrotate = dtf / inertia;
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if (mask(i) & groupbit) {
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const double dtfm = dtf / rmass(i);
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v(i,0) += dtfm * f(i,0);
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v(i,1) += dtfm * f(i,1);
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v(i,2) += dtfm * f(i,2);
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const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
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omega(i,0) += dtirotate * torque(i,0);
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omega(i,1) += dtirotate * torque(i,1);
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omega(i,2) += dtirotate * torque(i,2);
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVESphereKokkos<DeviceType>::fused_integrate(int /*vflag*/)
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{
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if (extra == DIPOLE)
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atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK | MU_MASK);
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else
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atomKK->sync(execution_space, X_MASK | V_MASK | OMEGA_MASK| F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK);
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x = atomKK->k_x.view<DeviceType>();
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v = atomKK->k_v.view<DeviceType>();
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omega = atomKK->k_omega.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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torque = atomKK->k_torque.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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rmass = atomKK->k_rmass.view<DeviceType>();
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radius = atomKK->k_radius.view<DeviceType>();
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mu = atomKK->k_mu.view<DeviceType>();
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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FixNVESphereKokkosFusedIntegrateFunctor<DeviceType> f(this);
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Kokkos::parallel_for(nlocal,f);
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if (extra == DIPOLE)
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atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK | MU_MASK);
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else
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atomKK->modified(execution_space, X_MASK | V_MASK | OMEGA_MASK);
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}
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/* ---------------------------------------------------------------------- */
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template <class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void FixNVESphereKokkos<DeviceType>::fused_integrate_item(const int i) const
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{
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const double dtfrotate = dtf / inertia;
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if (mask(i) & groupbit) {
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const double dtfm = 2.0 * dtf / rmass(i);
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v(i,0) += dtfm * f(i,0);
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v(i,1) += dtfm * f(i,1);
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v(i,2) += dtfm * f(i,2);
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x(i,0) += dtv * v(i,0);
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x(i,1) += dtv * v(i,1);
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x(i,2) += dtv * v(i,2);
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const double dtirotate = 2.0 * dtfrotate / (radius(i)*radius(i)*rmass(i));
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omega(i,0) += dtirotate * torque(i,0);
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omega(i,1) += dtirotate * torque(i,1);
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omega(i,2) += dtirotate * torque(i,2);
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if (extra == DIPOLE) {
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const double g0 = mu(i,0) + dtv * (omega(i,1) * mu(i,2) - omega(i,2) * mu(i,1));
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const double g1 = mu(i,1) + dtv * (omega(i,2) * mu(i,0) - omega(i,0) * mu(i,2));
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const double g2 = mu(i,2) + dtv * (omega(i,0) * mu(i,1) - omega(i,1) * mu(i,0));
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const double msq = g0*g0 + g1*g1 + g2*g2;
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const double scale = mu(i,3)/sqrt(msq);
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mu(i,0) = g0*scale;
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mu(i,1) = g1*scale;
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mu(i,2) = g2*scale;
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}
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}
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}
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namespace LAMMPS_NS {
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template class FixNVESphereKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class FixNVESphereKokkos<LMPHostType>;
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#endif
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}
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