Commit 69a8e19d authored by Stan Moore's avatar Stan Moore
Browse files

Add files from Ray Shan for Kokkos version of class2 angle, bond, etc.

parent cb982f2f

src/KOKKOS/Install.sh

+8 −0
Original line number Diff line number Diff line
@@ -35,6 +35,8 @@ touch ../memory.h 


action angle_charmm_kokkos.cpp angle_charmm.cpp 

action angle_charmm_kokkos.h angle_charmm.h

action angle_class2_kokkos.cpp angle_class2.cpp 

action angle_class2_kokkos.h angle_class2.h

action angle_harmonic_kokkos.cpp angle_harmonic.cpp 

action angle_harmonic_kokkos.h angle_harmonic.h 

action atom_kokkos.cpp
@@ -53,6 +55,8 @@ action atom_vec_kokkos.cpp 
action atom_vec_kokkos.h

action atom_vec_molecular_kokkos.cpp atom_vec_molecular.cpp

action atom_vec_molecular_kokkos.h atom_vec_molecular.h

action bond_class2_kokkos.cpp bond_class2.cpp 

action bond_class2_kokkos.h bond_class2.h

action bond_fene_kokkos.cpp bond_fene.cpp

action bond_fene_kokkos.h bond_fene.h

action bond_harmonic_kokkos.cpp bond_harmonic.cpp
@@ -65,6 +69,8 @@ action compute_temp_kokkos.cpp 
action compute_temp_kokkos.h

action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp

action dihedral_charmm_kokkos.h dihedral_charmm.h

action dihedral_class2_kokkos.cpp dihedral_class2.cpp 

action dihedral_class2_kokkos.h dihedral_class2.h

action dihedral_opls_kokkos.cpp dihedral_opls.cpp

action dihedral_opls_kokkos.h dihedral_opls.h

action domain_kokkos.cpp
@@ -97,6 +103,8 @@ action fix_wall_reflect_kokkos.cpp 
action fix_wall_reflect_kokkos.h

action gridcomm_kokkos.cpp gridcomm.cpp

action gridcomm_kokkos.h gridcomm.h

action improper_class2_kokkos.cpp improper_class2.cpp 

action improper_class2_kokkos.h improper_class2.h

action improper_harmonic_kokkos.cpp improper_harmonic.cpp

action improper_harmonic_kokkos.h improper_harmonic.h

action kokkos.cpp

src/KOKKOS/angle_class2_kokkos.cpp

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+526 −0
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/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   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 (Materials Design)

------------------------------------------------------------------------- */



#include <math.h>

#include <stdlib.h>

#include "angle_class2_kokkos.h"

#include "atom_kokkos.h"

#include "neighbor_kokkos.h"

#include "domain.h"

#include "comm.h"

#include "force.h"

#include "math_const.h"

#include "memory.h"

#include "error.h"

#include "atom_masks.h"



using namespace LAMMPS_NS;

using namespace MathConst;



#define SMALL 0.001



/* ---------------------------------------------------------------------- */



template<class DeviceType>

AngleClass2Kokkos<DeviceType>::AngleClass2Kokkos(LAMMPS *lmp) : AngleClass2(lmp)

{

  atomKK = (AtomKokkos *) atom;

  neighborKK = (NeighborKokkos *) neighbor;

  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;

  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;

}



/* ---------------------------------------------------------------------- */



template<class DeviceType>

AngleClass2Kokkos<DeviceType>::~AngleClass2Kokkos()

{

  if (!copymode) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->destroy_kokkos(k_vatom,vatom);

  }

}



/* ---------------------------------------------------------------------- */



template<class DeviceType>

void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)

{

  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;



  // reallocate per-atom arrays if necessary



  if (eflag_atom) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");

    d_eatom = k_eatom.template view<DeviceType>();

  }

  if (vflag_atom) {

    memory->destroy_kokkos(k_vatom,vatom);

    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");

    d_vatom = k_vatom.template view<DeviceType>();

  }



  //atomKK->sync(execution_space,datamask_read);

  //if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

  //else atomKK->modified(execution_space,F_MASK);

  

  k_theta0.template sync<DeviceType>();

  k_k2.template sync<DeviceType>();

  k_k3.template sync<DeviceType>();

  k_k4.template sync<DeviceType>();

  k_bb_k.template sync<DeviceType>();

  k_bb_r1.template sync<DeviceType>();

  k_bb_r2.template sync<DeviceType>();

  k_ba_k1.template sync<DeviceType>();

  k_ba_k2.template sync<DeviceType>();

  k_ba_r1.template sync<DeviceType>();

  k_ba_r2.template sync<DeviceType>();

  k_setflag.template sync<DeviceType>();

  k_setflag_a.template sync<DeviceType>();

  k_setflag_bb.template sync<DeviceType>();

  k_setflag_ba.template sync<DeviceType>();



  x = atomKK->k_x.template view<DeviceType>();

  f = atomKK->k_f.template view<DeviceType>();

  neighborKK->k_anglelist.template sync<DeviceType>();

  anglelist = neighborKK->k_anglelist.template view<DeviceType>();

  int nanglelist = neighborKK->nanglelist;

  nlocal = atom->nlocal;

  newton_bond = force->newton_bond;



  copymode = 1;



  // loop over neighbors of my atoms



  EV_FLOAT ev;



  if (evflag) {

    if (newton_bond) {

      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<1,1> >(0,nanglelist),*this,ev);

    } else {

      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<0,1> >(0,nanglelist),*this,ev);

    }

  } else {

    if (newton_bond) {

      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<1,0> >(0,nanglelist),*this);

    } else {

      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<0,0> >(0,nanglelist),*this);

    }

  }



  if (eflag_global) energy += ev.evdwl;

  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>();

  }



  copymode = 0;

}



/* ---------------------------------------------------------------------- */



template<class DeviceType>

template<int NEWTON_BOND, int EVFLAG>

KOKKOS_INLINE_FUNCTION

void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {



  // The f array is atomic

  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;



  const int i1 = anglelist(n,0);

  const int i2 = anglelist(n,1);

  const int i3 = anglelist(n,2);

  const int type = anglelist(n,3);



  // 1st bond



  const F_FLOAT delx1 = x(i1,0) - x(i2,0);

  const F_FLOAT dely1 = x(i1,1) - x(i2,1);

  const F_FLOAT delz1 = x(i1,2) - x(i2,2);



  const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;

  const F_FLOAT r1 = sqrt(rsq1);



  // 2nd bond



  const F_FLOAT delx2 = x(i3,0) - x(i2,0);

  const F_FLOAT dely2 = x(i3,1) - x(i2,1);

  const F_FLOAT delz2 = x(i3,2) - x(i2,2);



  const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;

  const F_FLOAT r2 = sqrt(rsq2);



  // angle (cos and sin)



  F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;

  c /= r1*r2;



  if (c > 1.0) c = 1.0;

  if (c < -1.0) c = -1.0;



  F_FLOAT s = sqrt(1.0 - c*c);

  if (s < SMALL) s = SMALL;

  s = 1.0/s;



  // force & energy for angle term



  const F_FLOAT dtheta = acos(c) - d_theta0[type];

  const F_FLOAT dtheta2 = dtheta*dtheta;

  const F_FLOAT dtheta3 = dtheta2*dtheta;

  const F_FLOAT dtheta4 = dtheta3*dtheta;



  const F_FLOAT de_angle = 2.0*d_k2[type]*dtheta + 3.0*d_k3[type]*dtheta2 + 4.0*d_k4[type]*dtheta3;



  const F_FLOAT a = -de_angle*s;

  const F_FLOAT a11 = a*c / rsq1;

  const F_FLOAT a12 = -a / (r1*r2);

  const F_FLOAT a22 = a*c / rsq2;



  F_FLOAT f1[3],f3[3];

  f1[0] = a11*delx1 + a12*delx2;

  f1[1] = a11*dely1 + a12*dely2;

  f1[2] = a11*delz1 + a12*delz2;

  f3[0] = a22*delx2 + a12*delx1;

  f3[1] = a22*dely2 + a12*dely1;

  f3[2] = a22*delz2 + a12*delz1;



  F_FLOAT eangle = 0.0;

  if (eflag) eangle = d_k2[type]*dtheta2 + d_k3[type]*dtheta3 + d_k4[type]*dtheta4;



  // force & energy for bond-bond term

 

  const F_FLOAT dr1 = r1 - d_bb_r1[type];

  const F_FLOAT dr2 = r2 - d_bb_r2[type];

  const F_FLOAT tk1 = d_bb_k[type] * dr1;

  const F_FLOAT tk2 = d_bb_k[type] * dr2;



  f1[0] -= delx1*tk2/r1;

  f1[1] -= dely1*tk2/r1;

  f1[2] -= delz1*tk2/r1;



  f3[0] -= delx2*tk1/r2;

  f3[1] -= dely2*tk1/r2;

  f3[2] -= delz2*tk1/r2;



  if (eflag) eangle += d_bb_k[type]*dr1*dr2;



  // force & energy for bond-angle term



  const F_FLOAT aa1 = s * dr1 * d_ba_k1[type];

  const F_FLOAT aa2 = s * dr2 * d_ba_k2[type];



  F_FLOAT aa11 = aa1 * c / rsq1;

  F_FLOAT aa12 = -aa1 / (r1 * r2);

  F_FLOAT aa21 = aa2 * c / rsq1;

  F_FLOAT aa22 = -aa2 / (r1 * r2);



  const F_FLOAT vx11 = (aa11 * delx1) + (aa12 * delx2);

  const F_FLOAT vx12 = (aa21 * delx1) + (aa22 * delx2);

  const F_FLOAT vy11 = (aa11 * dely1) + (aa12 * dely2);

  const F_FLOAT vy12 = (aa21 * dely1) + (aa22 * dely2);

  const F_FLOAT vz11 = (aa11 * delz1) + (aa12 * delz2);

  const F_FLOAT vz12 = (aa21 * delz1) + (aa22 * delz2);



  aa11 = aa1 * c / rsq2;

  aa21 = aa2 * c / rsq2;



  const F_FLOAT vx21 = (aa11 * delx2) + (aa12 * delx1);

  const F_FLOAT vx22 = (aa21 * delx2) + (aa22 * delx1);

  const F_FLOAT vy21 = (aa11 * dely2) + (aa12 * dely1);

  const F_FLOAT vy22 = (aa21 * dely2) + (aa22 * dely1);

  const F_FLOAT vz21 = (aa11 * delz2) + (aa12 * delz1);

  const F_FLOAT vz22 = (aa21 * delz2) + (aa22 * delz1);



  const F_FLOAT b1 = d_ba_k1[type] * dtheta / r1;

  const F_FLOAT b2 = d_ba_k2[type] * dtheta / r2;



  f1[0] -= vx11 + b1*delx1 + vx12;

  f1[1] -= vy11 + b1*dely1 + vy12;

  f1[2] -= vz11 + b1*delz1 + vz12;



  f3[0] -= vx21 + b2*delx2 + vx22;

  f3[1] -= vy21 + b2*dely2 + vy22;

  f3[2] -= vz21 + b2*delz2 + vz22;



  if (eflag) eangle += d_ba_k1[type]*dr1*dtheta + d_ba_k2[type]*dr2*dtheta;



  // apply force to each of 3 atoms



  if (NEWTON_BOND || i1 < nlocal) {

    a_f(i1,0) += f1[0];

    a_f(i1,1) += f1[1];

    a_f(i1,2) += f1[2];

  }



  if (NEWTON_BOND || i2 < nlocal) {

    a_f(i2,0) -= f1[0] + f3[0];

    a_f(i2,1) -= f1[1] + f3[1];

    a_f(i2,2) -= f1[2] + f3[2];

  }



  if (NEWTON_BOND || i3 < nlocal) {

    a_f(i3,0) += f3[0];

    a_f(i3,1) += f3[1];

    a_f(i3,2) += f3[2];

  }



  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,

                       delx1,dely1,delz1,delx2,dely2,delz2);

}



/* ---------------------------------------------------------------------- */



template<class DeviceType>

template<int NEWTON_BOND, int EVFLAG>

KOKKOS_INLINE_FUNCTION

void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int &n) const {

  EV_FLOAT ev;

  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>(), n, ev);

}



/* ---------------------------------------------------------------------- */



template<class DeviceType>

void AngleClass2Kokkos<DeviceType>::allocate()

{

  AngleClass2::allocate();



}



/* ----------------------------------------------------------------------

   set coeffs for one or more types

------------------------------------------------------------------------- */



template<class DeviceType>

void AngleClass2Kokkos<DeviceType>::coeff(int narg, char **arg)

{

  AngleClass2::coeff(narg, arg);



  int n = atom->nangletypes;

  k_k2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::k2",n+1);

  k_k3 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::k3",n+1);

  k_k4 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::k4",n+1);

  k_bb_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::bb_k",n+1);

  k_bb_r1 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::bb_r1",n+1);

  k_bb_r2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::bb_r2",n+1);

  k_ba_k1 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::ba_k1",n+1);

  k_ba_k2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::ba_k2",n+1);

  k_ba_r1 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::ba_r1",n+1);

  k_ba_r2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::ba_r2",n+1);

  k_setflag = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::setflag",n+1);

  k_setflag_a = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::setflag_a",n+1);

  k_setflag_bb = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::setflag_bb",n+1);

  k_setflag_ba = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::setflag_ba",n+1);

  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleClass2::theta0",n+1);



  d_k2 = k_k2.template view<DeviceType>();

  d_k3 = k_k3.template view<DeviceType>();

  d_k4 = k_k4.template view<DeviceType>();

  d_bb_k = k_bb_k.template view<DeviceType>();

  d_bb_r1 = k_bb_r1.template view<DeviceType>();

  d_bb_r2 = k_bb_r2.template view<DeviceType>();

  d_ba_k1 = k_ba_k1.template view<DeviceType>();

  d_ba_k2 = k_ba_k2.template view<DeviceType>();

  d_ba_r1 = k_ba_r1.template view<DeviceType>();

  d_ba_r2 = k_ba_r2.template view<DeviceType>();

  d_ba_r2 = k_ba_r2.template view<DeviceType>();

  d_setflag = k_setflag.template view<DeviceType>();

  d_setflag_a = k_setflag_a.template view<DeviceType>();

  d_setflag_bb = k_setflag_bb.template view<DeviceType>();

  d_setflag_ba = k_setflag_ba.template view<DeviceType>();

  d_theta0 = k_theta0.template view<DeviceType>();



  //int n = atom->nangletypes;

  for (int i = 1; i <= n; i++) {

    k_k2.h_view[i] = k2[i];

    k_k3.h_view[i] = k3[i];

    k_k4.h_view[i] = k4[i];

    k_bb_k.h_view[i] = bb_k[i];

    k_bb_r1.h_view[i] = bb_r1[i];

    k_bb_r2.h_view[i] = bb_r2[i];

    k_ba_k1.h_view[i] = ba_k1[i];

    k_ba_k2.h_view[i] = ba_k2[i];

    k_ba_r1.h_view[i] = ba_r1[i];

    k_ba_r2.h_view[i] = ba_r2[i];

    k_setflag.h_view[i] = setflag[i];

    k_setflag_a.h_view[i] = setflag_a[i];

    k_setflag_bb.h_view[i] = setflag_bb[i];

    k_setflag_ba.h_view[i] = setflag_ba[i];

    k_theta0.h_view[i] = theta0[i];

  }



  k_k2.template modify<LMPHostType>();

  k_k3.template modify<LMPHostType>();

  k_k4.template modify<LMPHostType>();

  k_bb_k.template modify<LMPHostType>();

  k_bb_r1.template modify<LMPHostType>();

  k_bb_r2.template modify<LMPHostType>();

  k_ba_k1.template modify<LMPHostType>();

  k_ba_k2.template modify<LMPHostType>();

  k_ba_r1.template modify<LMPHostType>();

  k_ba_r2.template modify<LMPHostType>();

  k_setflag.template modify<LMPHostType>();

  k_setflag_a.template modify<LMPHostType>();

  k_setflag_bb.template modify<LMPHostType>();

  k_setflag_ba.template modify<LMPHostType>();

  k_theta0.template modify<LMPHostType>();

}



/* ----------------------------------------------------------------------

   tally energy and virial into global and per-atom accumulators

   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3

------------------------------------------------------------------------- */



template<class DeviceType>

//template<int NEWTON_BOND>

KOKKOS_INLINE_FUNCTION

void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,

                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,

                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,

                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const

{

  E_FLOAT eanglethird;

  F_FLOAT v[6];



  // The eatom and vatom arrays are atomic

  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();

  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();



  if (eflag_either) {

    if (eflag_global) {

      if (newton_bond) ev.evdwl += eangle;

      else {

        eanglethird = THIRD*eangle;



        if (i < nlocal) ev.evdwl += eanglethird;

        if (j < nlocal) ev.evdwl += eanglethird;

        if (k < nlocal) ev.evdwl += eanglethird;

      }

    }

    if (eflag_atom) {

      eanglethird = THIRD*eangle;



      if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;

      if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;

      if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;

    }

  }



  if (vflag_either) {

    v[0] = delx1*f1[0] + delx2*f3[0];

    v[1] = dely1*f1[1] + dely2*f3[1];

    v[2] = delz1*f1[2] + delz2*f3[2];

    v[3] = delx1*f1[1] + delx2*f3[1];

    v[4] = delx1*f1[2] + delx2*f3[2];

    v[5] = dely1*f1[2] + dely2*f3[2];



    if (vflag_global) {

      if (newton_bond) {

        ev.v[0] += v[0];

        ev.v[1] += v[1];

        ev.v[2] += v[2];

        ev.v[3] += v[3];

        ev.v[4] += v[4];

        ev.v[5] += v[5];

      } else {

        if (i < nlocal) {

          ev.v[0] += THIRD*v[0];

          ev.v[1] += THIRD*v[1];

          ev.v[2] += THIRD*v[2];

          ev.v[3] += THIRD*v[3];

          ev.v[4] += THIRD*v[4];

          ev.v[5] += THIRD*v[5];

        }

        if (j < nlocal) {

          ev.v[0] += THIRD*v[0];

          ev.v[1] += THIRD*v[1];

          ev.v[2] += THIRD*v[2];

          ev.v[3] += THIRD*v[3];

          ev.v[4] += THIRD*v[4];

          ev.v[5] += THIRD*v[5];

        }

        if (k < nlocal) {

          ev.v[0] += THIRD*v[0];



          ev.v[1] += THIRD*v[1];

          ev.v[2] += THIRD*v[2];

          ev.v[3] += THIRD*v[3];

          ev.v[4] += THIRD*v[4];

          ev.v[5] += THIRD*v[5];

        }

      }

    }



    if (vflag_atom) {

      if (newton_bond || i < nlocal) {

        v_vatom(i,0) += THIRD*v[0];

        v_vatom(i,1) += THIRD*v[1];

        v_vatom(i,2) += THIRD*v[2];

        v_vatom(i,3) += THIRD*v[3];

        v_vatom(i,4) += THIRD*v[4];

        v_vatom(i,5) += THIRD*v[5];

      }

      if (newton_bond || j < nlocal) {

        v_vatom(j,0) += THIRD*v[0];

        v_vatom(j,1) += THIRD*v[1];

        v_vatom(j,2) += THIRD*v[2];

        v_vatom(j,3) += THIRD*v[3];

        v_vatom(j,4) += THIRD*v[4];

        v_vatom(j,5) += THIRD*v[5];

      }

      if (newton_bond || k < nlocal) {

        v_vatom(k,0) += THIRD*v[0];

        v_vatom(k,1) += THIRD*v[1];

        v_vatom(k,2) += THIRD*v[2];

        v_vatom(k,3) += THIRD*v[3];

        v_vatom(k,4) += THIRD*v[4];

        v_vatom(k,5) += THIRD*v[5];



      }

    }

  }

}



/* ---------------------------------------------------------------------- */



namespace LAMMPS_NS {

template class AngleClass2Kokkos<LMPDeviceType>;

#ifdef KOKKOS_HAVE_CUDA

template class AngleClass2Kokkos<LMPHostType>;

#endif

}

src/KOKKOS/angle_class2_kokkos.h

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/* -*- c++ -*- ----------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   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.

------------------------------------------------------------------------- */



#ifdef ANGLE_CLASS



AngleStyle(class2/kk,AngleClass2Kokkos<LMPDeviceType>)

AngleStyle(class2/kk/device,AngleClass2Kokkos<LMPDeviceType>)

AngleStyle(class2/kk/host,AngleClass2Kokkos<LMPHostType>)



#else



#ifndef LMP_ANGLE_CLASS2_KOKKOS_H

#define LMP_ANGLE_CLASS2_KOKKOS_H



#include "angle_class2.h"

#include "kokkos_type.h"



namespace LAMMPS_NS {



template<int NEWTON_BOND, int EVFLAG>

struct TagAngleClass2Compute{};



template<class DeviceType>

class AngleClass2Kokkos : public AngleClass2 {



 public:

  typedef DeviceType device_type;

  typedef EV_FLOAT value_type;



  AngleClass2Kokkos(class LAMMPS *);

  virtual ~AngleClass2Kokkos();

  virtual void compute(int, int);

  virtual void coeff(int, char **);



  template<int NEWTON_BOND, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;



  template<int NEWTON_BOND, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;



  //template<int NEWTON_BOND>

  KOKKOS_INLINE_FUNCTION

  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,

                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,

                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,

                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;



 protected:



  class NeighborKokkos *neighborKK;



  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_2d anglelist;



  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;

  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;

  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;

  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;



  int nlocal,newton_bond;

  int eflag,vflag;



  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k2, k_k3, k_k4;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_bb_k, k_bb_r1, k_bb_r2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_ba_k1, k_ba_k2, k_ba_r1, k_ba_r2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_setflag, k_setflag_a, k_setflag_bb, k_setflag_ba;



  typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k2, d_k3, d_k4;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_bb_k, d_bb_r1, d_bb_r2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_ba_k1, d_ba_k2, d_ba_r1, d_ba_r2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_setflag, d_setflag_a, d_setflag_bb, d_setflag_ba;



  virtual void allocate();

};



}



#endif

#endif



/* ERROR/WARNING messages:



*/

src/KOKKOS/bond_class2_kokkos.cpp

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src/KOKKOS/bond_class2_kokkos.h

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