452 lines
14 KiB
C++
452 lines
14 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, 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 (SNL)
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------------------------------------------------------------------------- */
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#include "pair_coul_long_kokkos.h"
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#include <cmath>
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#include <cstring>
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#include "kokkos.h"
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#include "atom_kokkos.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "respa.h"
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#include "memory_kokkos.h"
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#include "error.h"
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#include "atom_masks.h"
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using namespace LAMMPS_NS;
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#define KOKKOS_CUDA_MAX_THREADS 256
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#define KOKKOS_CUDA_MIN_BLOCKS 8
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairCoulLongKokkos<DeviceType>::PairCoulLongKokkos(LAMMPS *lmp):PairCoulLong(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 | Q_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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PairCoulLongKokkos<DeviceType>::~PairCoulLongKokkos()
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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 PairCoulLongKokkos<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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q = atomKK->k_q.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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qqrd2e = force->qqrd2e;
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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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special_coul[0] = force->special_coul[0];
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special_coul[1] = force->special_coul[1];
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special_coul[2] = force->special_coul[2];
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special_coul[3] = force->special_coul[3];
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// loop over neighbors of my atoms
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copymode = 1;
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EV_FLOAT ev;
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if (ncoultablebits)
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ev = pair_compute<PairCoulLongKokkos<DeviceType>,CoulLongTable<1> >
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(this,(NeighListKokkos<DeviceType>*)list);
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else
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ev = pair_compute<PairCoulLongKokkos<DeviceType>,CoulLongTable<0> >
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(this,(NeighListKokkos<DeviceType>*)list);
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if (eflag) {
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eng_vdwl += ev.evdwl;
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eng_coul += ev.ecoul;
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}
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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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copymode = 0;
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}
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/* ----------------------------------------------------------------------
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compute coulomb pair force between atoms i and j
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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 PairCoulLongKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if (Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
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const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
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const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
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F_FLOAT forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
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const F_FLOAT prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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return forcecoul/rsq;
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} else {
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const F_FLOAT r = sqrt(rsq);
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const F_FLOAT grij = g_ewald * r;
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const F_FLOAT expm2 = exp(-grij*grij);
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const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
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const F_FLOAT rinv = 1.0/r;
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const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
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F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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return forcecoul*rinv*rinv;
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}
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}
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/* ----------------------------------------------------------------------
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compute coulomb pair potential energy between atoms i and j
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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 PairCoulLongKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if (Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
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const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
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const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
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F_FLOAT ecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
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const F_FLOAT prefactor = qtmp*q[j] * table;
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ecoul -= (1.0-factor_coul)*prefactor;
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}
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return ecoul;
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} else {
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const F_FLOAT r = sqrt(rsq);
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const F_FLOAT grij = g_ewald * r;
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const F_FLOAT expm2 = exp(-grij*grij);
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const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
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const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
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F_FLOAT ecoul = prefactor * erfc;
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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return ecoul;
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}
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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 PairCoulLongKokkos<DeviceType>::allocate()
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{
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PairCoulLong::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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d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
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Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
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k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLong::params",n+1,n+1);
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params = k_params.template view<DeviceType>();
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}
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template<class DeviceType>
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void PairCoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
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{
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Pair::init_tables(cut_coul,cut_respa);
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typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
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typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
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int ntable = 1;
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for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
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// Copy rtable and drtable
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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for (int i = 0; i < ntable; i++) {
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h_table(i) = rtable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_rtable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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for (int i = 0; i < ntable; i++) {
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h_table(i) = drtable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_drtable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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// Copy ftable and dftable
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for (int i = 0; i < ntable; i++) {
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h_table(i) = ftable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_ftable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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for (int i = 0; i < ntable; i++) {
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h_table(i) = dftable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_dftable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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// Copy ctable and dctable
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for (int i = 0; i < ntable; i++) {
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h_table(i) = ctable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_ctable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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for (int i = 0; i < ntable; i++) {
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h_table(i) = dctable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_dctable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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// Copy etable and detable
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for (int i = 0; i < ntable; i++) {
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h_table(i) = etable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_etable = d_table;
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}
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{
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host_table_type h_table("HostTable",ntable);
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table_type d_table("DeviceTable",ntable);
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for (int i = 0; i < ntable; i++) {
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h_table(i) = detable[i];
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}
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Kokkos::deep_copy(d_table,h_table);
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d_detable = d_table;
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}
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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 PairCoulLongKokkos<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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PairCoulLong::settings(narg,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 PairCoulLongKokkos<DeviceType>::init_style()
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{
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PairCoulLong::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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// irequest = neigh request made by parent class
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neighflag = lmp->kokkos->neighflag;
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int irequest = neighbor->nrequest - 1;
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neighbor->requests[irequest]->
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kokkos_host = std::is_same<DeviceType,LMPHostType>::value &&
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!std::is_same<DeviceType,LMPDeviceType>::value;
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neighbor->requests[irequest]->
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kokkos_device = std::is_same<DeviceType,LMPDeviceType>::value;
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if (neighflag == FULL) {
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->half = 0;
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} else if (neighflag == HALF || neighflag == HALFTHREAD) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 1;
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} else {
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error->all(FLERR,"Cannot use chosen neighbor list style with buck/coul/long/kk");
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}
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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 PairCoulLongKokkos<DeviceType>::init_one(int i, int j)
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{
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double cutone = PairCoulLong::init_one(i,j);
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k_params.h_view(i,j).cut_coulsq = cut_coulsq;
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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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m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
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}
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k_cutsq.h_view(i,j) = 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 PairCoulLongKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class PairCoulLongKokkos<LMPHostType>;
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#endif
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}
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