264 lines
8.3 KiB
C++
264 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 author: Ray Shan (SNL)
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------------------------------------------------------------------------- */
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#include "pair_lj_class2_kokkos.h"
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#include "atom_kokkos.h"
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#include "atom_masks.h"
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#include "error.h"
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#include "force.h"
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#include "kokkos.h"
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#include "memory_kokkos.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "neighbor.h"
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#include "respa.h"
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#include "update.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairLJClass2Kokkos<DeviceType>::PairLJClass2Kokkos(LAMMPS *lmp) : PairLJClass2(lmp)
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{
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respa_enable = 0;
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kokkosable = 1;
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atomKK = (AtomKokkos *) atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
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datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairLJClass2Kokkos<DeviceType>::~PairLJClass2Kokkos()
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{
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if (copymode) return;
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if (allocated) {
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->destroy_kokkos(k_vatom,vatom);
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memoryKK->destroy_kokkos(k_cutsq,cutsq);
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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{
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eflag = eflag_in;
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vflag = vflag_in;
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if (neighflag == FULL) no_virial_fdotr_compute = 1;
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ev_init(eflag,vflag,0);
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
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d_eatom = k_eatom.view<DeviceType>();
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}
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if (vflag_atom) {
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memoryKK->destroy_kokkos(k_vatom,vatom);
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memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
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d_vatom = k_vatom.view<DeviceType>();
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}
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atomKK->sync(execution_space,datamask_read);
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k_cutsq.template sync<DeviceType>();
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k_params.template sync<DeviceType>();
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if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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else atomKK->modified(execution_space,F_MASK);
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x = atomKK->k_x.view<DeviceType>();
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c_x = atomKK->k_x.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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nlocal = atom->nlocal;
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nall = atom->nlocal + atom->nghost;
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newton_pair = force->newton_pair;
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special_lj[0] = force->special_lj[0];
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special_lj[1] = force->special_lj[1];
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special_lj[2] = force->special_lj[2];
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special_lj[3] = force->special_lj[3];
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// loop over neighbors of my atoms
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EV_FLOAT ev = pair_compute<PairLJClass2Kokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
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if (eflag) eng_vdwl += ev.evdwl;
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if (vflag_global) {
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virial[0] += ev.v[0];
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virial[1] += ev.v[1];
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virial[2] += ev.v[2];
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virial[3] += ev.v[3];
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virial[4] += ev.v[4];
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virial[5] += ev.v[5];
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}
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if (eflag_atom) {
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k_eatom.template modify<DeviceType>();
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k_eatom.template sync<LMPHostType>();
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}
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if (vflag_atom) {
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k_vatom.template modify<DeviceType>();
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k_vatom.template sync<LMPHostType>();
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}
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if (vflag_fdotr) pair_virial_fdotr_compute(this);
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJClass2Kokkos<DeviceType>::
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compute_fpair(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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const F_FLOAT r3inv = r2inv*rinv;
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const F_FLOAT r6inv = r3inv*r3inv;
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const F_FLOAT forcelj = r6inv *
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((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv -
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(STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
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return forcelj*r2inv;
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJClass2Kokkos<DeviceType>::
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compute_evdwl(const F_FLOAT &rsq, const int &, const int &, const int &itype, const int &jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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const F_FLOAT r3inv = r2inv*rinv;
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const F_FLOAT r6inv = r3inv*r3inv;
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return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv -
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(STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
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(STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJClass2Kokkos<DeviceType>::allocate()
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{
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PairLJClass2::allocate();
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int n = atom->ntypes;
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memory->destroy(cutsq);
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memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
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d_cutsq = k_cutsq.template view<DeviceType>();
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k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJClass2::params",n+1,n+1);
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params = k_params.template view<DeviceType>();
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJClass2Kokkos<DeviceType>::settings(int narg, char **arg)
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{
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if (narg > 2) error->all(FLERR,"Illegal pair_style command");
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PairLJClass2::settings(1,arg);
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJClass2Kokkos<DeviceType>::init_style()
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{
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PairLJClass2::init_style();
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// error if rRESPA with inner levels
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if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
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int respa = 0;
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if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
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if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
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if (respa)
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error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
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}
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// adjust neighbor list request for KOKKOS
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neighflag = lmp->kokkos->neighflag;
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auto request = neighbor->find_request(this);
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request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
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!std::is_same_v<DeviceType,LMPDeviceType>);
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request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
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if (neighflag == FULL) request->enable_full();
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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template<class DeviceType>
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double PairLJClass2Kokkos<DeviceType>::init_one(int i, int j)
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{
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double cutone = PairLJClass2::init_one(i,j);
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k_params.h_view(i,j).lj1 = lj1[i][j];
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k_params.h_view(i,j).lj2 = lj2[i][j];
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k_params.h_view(i,j).lj3 = lj3[i][j];
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k_params.h_view(i,j).lj4 = lj4[i][j];
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k_params.h_view(i,j).offset = offset[i][j];
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k_params.h_view(i,j).cutsq = cutone*cutone;
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k_params.h_view(j,i) = k_params.h_view(i,j);
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if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
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m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
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m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
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}
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k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
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k_cutsq.template modify<LMPHostType>();
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k_params.template modify<LMPHostType>();
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return cutone;
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}
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namespace LAMMPS_NS {
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template class PairLJClass2Kokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class PairLJClass2Kokkos<LMPHostType>;
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#endif
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}
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