373 lines
11 KiB
C++
373 lines
11 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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Steve Plimpton, sjplimp@sandia.gov
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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 (Materials Design)
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------------------------------------------------------------------------- */
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#include "bond_class2_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 "force.h"
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#include "memory_kokkos.h"
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#include "neighbor_kokkos.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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BondClass2Kokkos<DeviceType>::BondClass2Kokkos(LAMMPS *lmp) : BondClass2(lmp)
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{
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atomKK = (AtomKokkos *) atom;
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neighborKK = (NeighborKokkos *) neighbor;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = X_MASK | F_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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BondClass2Kokkos<DeviceType>::~BondClass2Kokkos()
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{
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if (!copymode) {
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->destroy_kokkos(k_vatom,vatom);
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void BondClass2Kokkos<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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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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//if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
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d_eatom = k_eatom.template view<DeviceType>();
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//}
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}
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if (vflag_atom) {
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//if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
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memoryKK->destroy_kokkos(k_vatom,vatom);
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memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
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d_vatom = k_vatom.template view<DeviceType>();
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//}
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}
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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.template view<DeviceType>();
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f = atomKK->k_f.template view<DeviceType>();
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neighborKK->k_bondlist.template sync<DeviceType>();
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bondlist = neighborKK->k_bondlist.template view<DeviceType>();
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int nbondlist = neighborKK->nbondlist;
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nlocal = atom->nlocal;
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newton_bond = force->newton_bond;
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copymode = 1;
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// loop over neighbors of my atoms
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EV_FLOAT ev;
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if (evflag) {
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if (newton_bond) {
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<1,1> >(0,nbondlist),*this,ev);
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} else {
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<0,1> >(0,nbondlist),*this,ev);
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}
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} else {
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if (newton_bond) {
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<1,0> >(0,nbondlist),*this);
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} else {
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<0,0> >(0,nbondlist),*this);
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}
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}
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if (eflag_global) energy += 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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copymode = 0;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void BondClass2Kokkos<DeviceType>::operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
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const int i1 = bondlist(n,0);
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const int i2 = bondlist(n,1);
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const int type = bondlist(n,2);
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const F_FLOAT delx = x(i1,0) - x(i2,0);
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const F_FLOAT dely = x(i1,1) - x(i2,1);
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const F_FLOAT delz = x(i1,2) - x(i2,2);
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const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
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const F_FLOAT r = sqrt(rsq);
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const F_FLOAT dr = r - d_r0[type];
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const F_FLOAT dr2 = dr*dr;
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const F_FLOAT dr3 = dr2*dr;
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const F_FLOAT dr4 = dr3*dr;
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// force & energy
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F_FLOAT ebond, fbond, de_bond;
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de_bond = 2.0*d_k2[type]*dr + 3.0*d_k3[type]*dr2 + 4.0*d_k4[type]*dr3;
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if (r > 0.0) fbond = -de_bond/r;
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else fbond = 0.0;
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if (eflag) ebond = d_k2[type]*dr2 + d_k3[type]*dr3 + d_k4[type]*dr4;
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// apply force to each of 2 atoms
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if (NEWTON_BOND || i1 < nlocal) {
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f(i1,0) += delx*fbond;
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f(i1,1) += dely*fbond;
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f(i1,2) += delz*fbond;
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}
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if (NEWTON_BOND || i2 < nlocal) {
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f(i2,0) -= delx*fbond;
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f(i2,1) -= dely*fbond;
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f(i2,2) -= delz*fbond;
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}
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if (EVFLAG) ev_tally(ev,i1,i2,ebond,fbond,delx,dely,delz);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void BondClass2Kokkos<DeviceType>::operator()(TagBondClass2Compute<NEWTON_BOND,EVFLAG>, const int &n) const {
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EV_FLOAT ev;
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this->template operator()<NEWTON_BOND,EVFLAG>(TagBondClass2Compute<NEWTON_BOND,EVFLAG>(), n, ev);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void BondClass2Kokkos<DeviceType>::allocate()
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{
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BondClass2::allocate();
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}
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/* ----------------------------------------------------------------------
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set coeffs for one type
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void BondClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
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{
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BondClass2::coeff(narg, arg);
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int n = atom->nbondtypes;
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k2("BondClass2::k2",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k3("BondClass2::k3",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k4("BondClass2::k4",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondClass2::r0",n+1);
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d_k2 = k_k2.template view<DeviceType>();
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d_k3 = k_k3.template view<DeviceType>();
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d_k4 = k_k4.template view<DeviceType>();
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d_r0 = k_r0.template view<DeviceType>();
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for (int i = 1; i <= n; i++) {
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k_k2.h_view[i] = k2[i];
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k_k3.h_view[i] = k3[i];
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k_k4.h_view[i] = k4[i];
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k_r0.h_view[i] = r0[i];
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}
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k_k2.template modify<LMPHostType>();
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k_k2.template sync<DeviceType>();
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k_k3.template modify<LMPHostType>();
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k_k3.template sync<DeviceType>();
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k_k4.template modify<LMPHostType>();
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k_k4.template sync<DeviceType>();
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k_r0.template modify<LMPHostType>();
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k_r0.template sync<DeviceType>();
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}
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/* ----------------------------------------------------------------------
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proc 0 reads coeffs from restart file, bcasts them
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void BondClass2Kokkos<DeviceType>::read_restart(FILE *fp)
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{
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BondClass2::read_restart(fp);
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int n = atom->nbondtypes;
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k2("BondClass2::k2",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k3("BondClass2::k3",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_k4("BondClass2::k4",n+1);
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Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondClass2::r0",n+1);
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d_k2 = k_k2.template view<DeviceType>();
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d_k3 = k_k3.template view<DeviceType>();
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d_k4 = k_k4.template view<DeviceType>();
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d_r0 = k_r0.template view<DeviceType>();
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for (int i = 1; i <= n; i++) {
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k_k2.h_view[i] = k2[i];
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k_k3.h_view[i] = k3[i];
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k_k4.h_view[i] = k4[i];
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k_r0.h_view[i] = r0[i];
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}
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k_k2.template modify<LMPHostType>();
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k_k2.template sync<DeviceType>();
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k_k3.template modify<LMPHostType>();
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k_k3.template sync<DeviceType>();
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k_k4.template modify<LMPHostType>();
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k_k4.template sync<DeviceType>();
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k_r0.template modify<LMPHostType>();
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k_r0.template sync<DeviceType>();
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}
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/* ----------------------------------------------------------------------
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tally energy and virial into global and per-atom accumulators
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------------------------------------------------------------------------- */
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template<class DeviceType>
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//template<int NEWTON_BOND>
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KOKKOS_INLINE_FUNCTION
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void BondClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
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const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
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const F_FLOAT &dely, const F_FLOAT &delz) const
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{
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E_FLOAT ebondhalf;
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F_FLOAT v[6];
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if (eflag_either) {
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if (eflag_global) {
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if (newton_bond) ev.evdwl += ebond;
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else {
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ebondhalf = 0.5*ebond;
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if (i < nlocal) ev.evdwl += ebondhalf;
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if (j < nlocal) ev.evdwl += ebondhalf;
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}
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}
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if (eflag_atom) {
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ebondhalf = 0.5*ebond;
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if (newton_bond || i < nlocal) d_eatom[i] += ebondhalf;
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if (newton_bond || j < nlocal) d_eatom[j] += ebondhalf;
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}
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}
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if (vflag_either) {
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v[0] = delx*delx*fbond;
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v[1] = dely*dely*fbond;
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v[2] = delz*delz*fbond;
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v[3] = delx*dely*fbond;
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v[4] = delx*delz*fbond;
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v[5] = dely*delz*fbond;
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if (vflag_global) {
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if (newton_bond) {
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ev.v[0] += v[0];
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ev.v[1] += v[1];
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ev.v[2] += v[2];
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ev.v[3] += v[3];
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ev.v[4] += v[4];
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ev.v[5] += v[5];
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} else {
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if (i < nlocal) {
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ev.v[0] += 0.5*v[0];
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ev.v[1] += 0.5*v[1];
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ev.v[2] += 0.5*v[2];
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ev.v[3] += 0.5*v[3];
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ev.v[4] += 0.5*v[4];
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ev.v[5] += 0.5*v[5];
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}
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if (j < nlocal) {
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ev.v[0] += 0.5*v[0];
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ev.v[1] += 0.5*v[1];
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ev.v[2] += 0.5*v[2];
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ev.v[3] += 0.5*v[3];
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ev.v[4] += 0.5*v[4];
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ev.v[5] += 0.5*v[5];
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}
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}
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}
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if (vflag_atom) {
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if (newton_bond || i < nlocal) {
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d_vatom(i,0) += 0.5*v[0];
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d_vatom(i,1) += 0.5*v[1];
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d_vatom(i,2) += 0.5*v[2];
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d_vatom(i,3) += 0.5*v[3];
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d_vatom(i,4) += 0.5*v[4];
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d_vatom(i,5) += 0.5*v[5];
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}
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if (newton_bond || j < nlocal) {
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d_vatom(j,0) += 0.5*v[0];
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d_vatom(j,1) += 0.5*v[1];
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d_vatom(j,2) += 0.5*v[2];
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d_vatom(j,3) += 0.5*v[3];
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d_vatom(j,4) += 0.5*v[4];
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d_vatom(j,5) += 0.5*v[5];
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}
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}
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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 BondClass2Kokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class BondClass2Kokkos<LMPHostType>;
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#endif
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}
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