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lammps/src/KOKKOS/pair_coul_debye_kokkos.cpp
Axel Kohlmeyer 0ce25755cd second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00

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// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Ray Shan (SNL)
------------------------------------------------------------------------- */
#include "pair_coul_debye_kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
#include "error.h"
#include "force.h"
#include "kokkos.h"
#include "memory_kokkos.h"
#include "neigh_request.h"
#include "neighbor.h"
#include <cmath>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairCoulDebyeKokkos<DeviceType>::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye(lmp)
{
respa_enable = 0;
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairCoulDebyeKokkos<DeviceType>::~PairCoulDebyeKokkos()
{
if (copymode) return;
if (allocated) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->destroy_kokkos(k_cutsq,cutsq);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
eflag = eflag_in;
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag,0);
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
k_cut_coulsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
x = atomKK->k_x.view<DeviceType>();
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
q = atomKK->k_q.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
special_lj[0] = force->special_lj[0];
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
special_coul[0] = force->special_coul[0];
special_coul[1] = force->special_coul[1];
special_coul[2] = force->special_coul[2];
special_coul[3] = force->special_coul[3];
qqrd2e = force->qqrd2e;
newton_pair = force->newton_pair;
// loop over neighbors of my atoms
EV_FLOAT ev = pair_compute<PairCoulDebyeKokkos<DeviceType>,void >
(this,(NeighListKokkos<DeviceType>*)list);
if (eflag)
eng_coul += ev.ecoul;
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
virial[2] += ev.v[2];
virial[3] += ev.v[3];
virial[4] += ev.v[4];
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
/* ----------------------------------------------------------------------
compute coulomb pair force between atoms i and j
---------------------------------------------------------------------- */
template<class DeviceType>
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT PairCoulDebyeKokkos<DeviceType>::
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
const F_FLOAT r2inv = 1.0/rsq;
const F_FLOAT rinv = sqrt(r2inv);
const F_FLOAT r = 1.0/rinv;
const F_FLOAT screening = exp(-kappa*r);
F_FLOAT forcecoul;
forcecoul = qqrd2e * qtmp * q(j) * screening * (kappa + rinv) *
(STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
return factor_coul*forcecoul*r2inv;
}
/* ----------------------------------------------------------------------
compute coulomb pair potential energy between atoms i and j
---------------------------------------------------------------------- */
template<class DeviceType>
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT PairCoulDebyeKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
const F_FLOAT r2inv = 1.0/rsq;
const F_FLOAT rinv = sqrt(r2inv);
const F_FLOAT r = 1.0/rinv;
const F_FLOAT screening = exp(-kappa*r);
return factor_coul * qqrd2e * qtmp * q(j) * rinv * screening *
(STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template<class DeviceType>
void PairCoulDebyeKokkos<DeviceType>::allocate()
{
PairCoulDebye::allocate();
int n = atom->ntypes;
memory->destroy(cutsq);
memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_cut_ljsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_ljsq",n+1,n+1);
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
k_cut_coulsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_coulsq",n+1,n+1);
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1);
params = k_params.template view<DeviceType>();
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template<class DeviceType>
void PairCoulDebyeKokkos<DeviceType>::settings(int narg, char **arg)
{
if (narg > 2) error->all(FLERR,"Illegal pair_style command");
kappa = utils::numeric(FLERR,arg[0],false,lmp);
cut_global = utils::numeric(FLERR,arg[1],false,lmp);
// reset cutoffs that have been explicitly set
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template<class DeviceType>
void PairCoulDebyeKokkos<DeviceType>::init_style()
{
PairCoulDebye::init_style();
// adjust neighbor list request for KOKKOS
neighflag = lmp->kokkos->neighflag;
auto request = neighbor->find_request(this);
request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
!std::is_same_v<DeviceType,LMPDeviceType>);
request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
if (neighflag == FULL) request->enable_full();
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
{
double cutone = PairCoulDebye::init_one(i,j);
k_params.h_view(i,j).scale = scale[i][j];
k_params.h_view(i,j).cutsq = cutone*cutone;
k_params.h_view(j,i) = k_params.h_view(i,j);
if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cutone*cutone;
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cutone*cutone;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cutone*cutone;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cutone*cutone;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();
return cutone;
}
namespace LAMMPS_NS {
template class PairCoulDebyeKokkos<LMPDeviceType>;
#ifdef LMP_KOKKOS_GPU
template class PairCoulDebyeKokkos<LMPHostType>;
#endif
}
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