277 lines
8.3 KiB
C++
277 lines
8.3 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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/* ----------------------------------------------------------------------
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Contributing authors: Emily Kahl (Uni. of QLD, e.kahl@uq.edu.au)
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------------------------------------------------------------------------- */
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#include "compute_temp_deform_kokkos.h"
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#include "atom_kokkos.h"
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#include "atom_masks.h"
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#include "comm.h"
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#include "domain_kokkos.h"
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#include "error.h"
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#include "force.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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ComputeTempDeformKokkos<DeviceType>::ComputeTempDeformKokkos(LAMMPS *lmp, int narg, char **arg) :
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ComputeTempDeform(lmp, narg, arg)
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{
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kokkosable = 1;
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atomKK = (AtomKokkos *) atom;
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domainKK = (DomainKokkos *) domain;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
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datamask_modify = EMPTY_MASK;
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maxbias = 0;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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double ComputeTempDeformKokkos<DeviceType>::compute_scalar()
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{
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atomKK->sync(execution_space,datamask_read);
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atomKK->k_mass.sync<DeviceType>();
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invoked_scalar = update->ntimestep;
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v = atomKK->k_v.view<DeviceType>();
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x = atomKK->k_x.view<DeviceType>();
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if (atomKK->rmass)
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rmass = atomKK->k_rmass.view<DeviceType>();
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else
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mass = atomKK->k_mass.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atom->nlocal;
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double t = 0.0;
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CTEMP t_kk;
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domainKK->x2lamda(nlocal);
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h_rate = domainKK->h_rate;
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h_ratelo = domainKK->h_ratelo;
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copymode = 1;
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if (atomKK->rmass)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformScalar<1> >(0,nlocal),*this,t_kk);
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else
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformScalar<0> >(0,nlocal),*this,t_kk);
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copymode = 0;
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domainKK->lamda2x(nlocal);
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t = t_kk.t0;
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MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
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if (dynamic) dof_compute();
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if (dof < 0.0 && natoms_temp > 0.0)
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error->all(FLERR,"Temperature compute degrees of freedom < 0");
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scalar *= tfactor;
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return scalar;
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}
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template<class DeviceType>
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template<int RMASS>
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KOKKOS_INLINE_FUNCTION
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void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformScalar<RMASS>, const int &i, CTEMP& t_kk) const {
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double vstream[3],vthermal[3];
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vstream[0] = h_rate[0]*x(i,0) + h_rate[5]*x(i,1) + h_rate[4]*x(i,2) + h_ratelo[0];
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vstream[1] = h_rate[1]*x(i,1) + h_rate[3]*x(i,2) + h_ratelo[1];
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vstream[2] = h_rate[2]*x(i,2) + h_ratelo[2];
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vthermal[0] = v(i,0) - vstream[0];
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vthermal[1] = v(i,1) - vstream[1];
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vthermal[2] = v(i,2) - vstream[2];
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if (RMASS) {
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if (mask[i] & groupbit)
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t_kk.t0 += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + vthermal[2]*vthermal[2]) * rmass[i];
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} else {
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if (mask[i] & groupbit)
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t_kk.t0 += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + vthermal[2]*vthermal[2]) * mass[type[i]];
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void ComputeTempDeformKokkos<DeviceType>::compute_vector()
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{
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atomKK->sync(execution_space,datamask_read);
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int i;
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invoked_vector = update->ntimestep;
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v = atomKK->k_v.view<DeviceType>();
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x = atomKK->k_x.view<DeviceType>();
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if (atomKK->rmass)
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rmass = atomKK->k_rmass.view<DeviceType>();
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else
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mass = atomKK->k_mass.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atom->nlocal;
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double t[6];
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for (i = 0; i < 6; i++) t[i] = 0.0;
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CTEMP t_kk;
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domainKK->x2lamda(nlocal);
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h_rate = domainKK->h_rate;
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h_ratelo = domainKK->h_ratelo;
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copymode = 1;
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if (atomKK->rmass)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformVector<1> >(0,nlocal),*this,t_kk);
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else
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformVector<0> >(0,nlocal),*this,t_kk);
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copymode = 0;
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domainKK->lamda2x(nlocal);
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t[0] = t_kk.t0;
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t[1] = t_kk.t1;
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t[2] = t_kk.t2;
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t[3] = t_kk.t3;
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t[4] = t_kk.t4;
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t[5] = t_kk.t5;
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MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
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for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
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}
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template<class DeviceType>
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template<int RMASS>
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KOKKOS_INLINE_FUNCTION
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void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformVector<RMASS>, const int &i, CTEMP& t_kk) const {
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double vstream[3],vthermal[3];
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vstream[0] = h_rate[0]*x(i,0) + h_rate[5]*x(i,1) + h_rate[4]*x(i,2) + h_ratelo[0];
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vstream[1] = h_rate[1]*x(i,1) + h_rate[3]*x(i,2) + h_ratelo[1];
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vstream[2] = h_rate[2]*x(i,2) + h_ratelo[2];
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vthermal[0] = v(i,0) - vstream[0];
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vthermal[1] = v(i,1) - vstream[1];
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vthermal[2] = v(i,2) - vstream[2];
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if (mask[i] & groupbit) {
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F_FLOAT massone = 0.0;
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if (RMASS) massone = rmass[i];
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else massone = mass[type[i]];
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t_kk.t0 += massone * vthermal[0]*vthermal[0];
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t_kk.t1 += massone * vthermal[1]*vthermal[1];
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t_kk.t2 += massone * vthermal[2]*vthermal[2];
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t_kk.t3 += massone * vthermal[0]*vthermal[1];
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t_kk.t4 += massone * vthermal[0]*vthermal[2];
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t_kk.t5 += massone * vthermal[1]*vthermal[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 ComputeTempDeformKokkos<DeviceType>::remove_bias_all()
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{
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remove_bias_all_kk();
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atomKK->sync(Host,V_MASK);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void ComputeTempDeformKokkos<DeviceType>::remove_bias_all_kk()
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{
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atomKK->sync(execution_space,X_MASK|V_MASK);
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v = atomKK->k_v.view<DeviceType>();
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x = atomKK->k_x.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atom->nlocal;
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if (atom->nmax > maxbias) {
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maxbias = atom->nmax;
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vbiasall = typename ArrayTypes<DeviceType>::t_v_array("temp/deform/kk:vbiasall", maxbias);
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}
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domainKK->x2lamda(nlocal);
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h_rate = domain->h_rate;
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h_ratelo = domain->h_ratelo;
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copymode = 1;
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformRemoveBias >(0,nlocal),*this);
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copymode = 0;
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domainKK->lamda2x(nlocal);
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atomKK->modified(execution_space,V_MASK);
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}
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformRemoveBias, const int &i) const {
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if (mask[i] & groupbit) {
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vbiasall(i,0) = h_rate[0]*x(i,0) + h_rate[5]*x(i,1) + h_rate[4]*x(i,2) + h_ratelo[0];
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vbiasall(i,1) = h_rate[1]*x(i,1) + h_rate[3]*x(i,2) + h_ratelo[1];
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vbiasall(i,2) = h_rate[2]*x(i,2) + h_ratelo[2];
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v(i,0) -= vbiasall(i,0);
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v(i,1) -= vbiasall(i,1);
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v(i,2) -= vbiasall(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 ComputeTempDeformKokkos<DeviceType>::restore_bias_all()
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{
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atomKK->sync(execution_space,V_MASK);
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v = atomKK->k_v.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atom->nlocal;
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copymode = 1;
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformRestoreBias >(0,nlocal),*this);
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copymode = 0;
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atomKK->modified(execution_space,V_MASK);
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}
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformRestoreBias, const int &i) const {
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if (mask[i] & groupbit) {
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v(i,0) += vbiasall(i,0);
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v(i,1) += vbiasall(i,1);
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v(i,2) += vbiasall(i,2);
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}
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}
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namespace LAMMPS_NS {
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template class ComputeTempDeformKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class ComputeTempDeformKokkos<LMPHostType>;
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#endif
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}
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