Unverified Commit d357259c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1669 from stanmoore1/kk_ports 

Port misc files to Kokkos
parents be0587ea c1e7294b

cmake/Modules/Packages/KOKKOS.cmake

+2 −0
Original line number Diff line number Diff line
@@ -17,6 +17,8 @@ if(PKG_KOKKOS) 
                         ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp

doc/src/Commands_bond.txt

+1 −1
Original line number Diff line number Diff line
@@ -108,7 +108,7 @@ OPT. 
"class2 (ko)"_dihedral_class2.html,

"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html,

"fourier (io)"_dihedral_fourier.html,

"harmonic (io)"_dihedral_harmonic.html,

"harmonic (iko)"_dihedral_harmonic.html,

"helix (o)"_dihedral_helix.html,

"multi/harmonic (o)"_dihedral_multi_harmonic.html,

"nharmonic (o)"_dihedral_nharmonic.html,

doc/src/dihedral_harmonic.txt

+1 −0
Original line number Diff line number Diff line
@@ -8,6 +8,7 @@ 


dihedral_style harmonic command :h3

dihedral_style harmonic/intel command :h3

dihedral_style harmonic/kk command :h3

dihedral_style harmonic/omp command :h3



[Syntax:]

src/KOKKOS/Install.sh

+2 −0
Original line number Diff line number Diff line
@@ -91,6 +91,8 @@ 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_harmonic_kokkos.cpp dihedral_harmonic.cpp 

action dihedral_harmonic_kokkos.h dihedral_harmonic.h

action dihedral_opls_kokkos.cpp dihedral_opls.cpp

action dihedral_opls_kokkos.h dihedral_opls.h

action domain_kokkos.cpp

src/KOKKOS/dihedral_harmonic_kokkos.cpp

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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: Stan Moore (SNL)

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



#include "dihedral_harmonic_kokkos.h"

#include <cmath>

#include <cstdlib>

#include "atom_kokkos.h"

#include "comm.h"

#include "neighbor_kokkos.h"

#include "domain.h"

#include "force.h"

#include "update.h"

#include "memory_kokkos.h"

#include "error.h"

#include "atom_masks.h"



using namespace LAMMPS_NS;



#define TOLERANCE 0.05

#define SMALL     0.001

#define SMALLER   0.00001



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



template<class DeviceType>

DihedralHarmonicKokkos<DeviceType>::DihedralHarmonicKokkos(LAMMPS *lmp) : DihedralHarmonic(lmp)

{

  atomKK = (AtomKokkos *) atom;

  neighborKK = (NeighborKokkos *) neighbor;

  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;

  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;



  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");

  d_warning_flag = k_warning_flag.view<DeviceType>();

  h_warning_flag = k_warning_flag.h_view;

}



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



template<class DeviceType>

DihedralHarmonicKokkos<DeviceType>::~DihedralHarmonicKokkos()

{

  if (!copymode) {

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->destroy_kokkos(k_vatom,vatom);

  }

}



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



template<class DeviceType>

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

{

  eflag = eflag_in;

  vflag = vflag_in;



  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,"dihedral:eatom");

    d_eatom = k_eatom.view<DeviceType>();

  }

  if (vflag_atom) {

    memoryKK->destroy_kokkos(k_vatom,vatom);

    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");

    d_vatom = k_vatom.view<DeviceType>();

  }



  k_k.template sync<DeviceType>();

  k_cos_shift.template sync<DeviceType>();

  k_sin_shift.template sync<DeviceType>();

  k_sign.template sync<DeviceType>();

  k_multiplicity.template sync<DeviceType>();



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

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

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

  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();

  int ndihedrallist = neighborKK->ndihedrallist;

  nlocal = atom->nlocal;

  newton_bond = force->newton_bond;



  h_warning_flag() = 0;

  k_warning_flag.template modify<LMPHostType>();

  k_warning_flag.template sync<DeviceType>();



  copymode = 1;



  // loop over neighbors of my atoms



  EV_FLOAT ev;



  if (evflag) {

    if (newton_bond) {

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

    } else {

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

    }

  } else {

    if (newton_bond) {

      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<1,0> >(0,ndihedrallist),*this);

    } else {

      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<0,0> >(0,ndihedrallist),*this);

    }

  }



  // error check



  k_warning_flag.template modify<DeviceType>();

  k_warning_flag.template sync<LMPHostType>();

  if (h_warning_flag())

    error->warning(FLERR,"Dihedral problem",0);



  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 DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<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 = dihedrallist(n,0);

  const int i2 = dihedrallist(n,1);

  const int i3 = dihedrallist(n,2);

  const int i4 = dihedrallist(n,3);

  const int type = dihedrallist(n,4);



  // 1st bond



  const F_FLOAT vb1x = x(i1,0) - x(i2,0);

  const F_FLOAT vb1y = x(i1,1) - x(i2,1);

  const F_FLOAT vb1z = x(i1,2) - x(i2,2);



  // 2nd bond



  const F_FLOAT vb2x = x(i3,0) - x(i2,0);

  const F_FLOAT vb2y = x(i3,1) - x(i2,1);

  const F_FLOAT vb2z = x(i3,2) - x(i2,2);



  const F_FLOAT vb2xm = -vb2x;

  const F_FLOAT vb2ym = -vb2y;

  const F_FLOAT vb2zm = -vb2z;



  // 3rd bond



  const F_FLOAT vb3x = x(i4,0) - x(i3,0);

  const F_FLOAT vb3y = x(i4,1) - x(i3,1);

  const F_FLOAT vb3z = x(i4,2) - x(i3,2);



  // c,s calculation



  const F_FLOAT ax = vb1y*vb2zm - vb1z*vb2ym;

  const F_FLOAT ay = vb1z*vb2xm - vb1x*vb2zm;

  const F_FLOAT az = vb1x*vb2ym - vb1y*vb2xm;

  const F_FLOAT bx = vb3y*vb2zm - vb3z*vb2ym;

  const F_FLOAT by = vb3z*vb2xm - vb3x*vb2zm;

  const F_FLOAT bz = vb3x*vb2ym - vb3y*vb2xm;



  const F_FLOAT rasq = ax*ax + ay*ay + az*az;

  const F_FLOAT rbsq = bx*bx + by*by + bz*bz;

  const F_FLOAT rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;

  const F_FLOAT rg = sqrt(rgsq);



  F_FLOAT rginv,ra2inv,rb2inv;

  rginv = ra2inv = rb2inv = 0.0;

  if (rg > 0) rginv = 1.0/rg;

  if (rasq > 0) ra2inv = 1.0/rasq;

  if (rbsq > 0) rb2inv = 1.0/rbsq;

  const F_FLOAT rabinv = sqrt(ra2inv*rb2inv);



  F_FLOAT c = (ax*bx + ay*by + az*bz)*rabinv;

  const F_FLOAT s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);



  // error check



  if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())

    Kokkos::atomic_fetch_add(&d_warning_flag(),1);



  if (c > 1.0) c = 1.0;

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



  const int m = d_multiplicity[type];

  F_FLOAT p = 1.0;

  F_FLOAT ddf1,df1;

  ddf1 = df1 = 0.0;



  for (int i = 0; i < m; i++) {

    ddf1 = p*c - df1*s;

    df1 = p*s + df1*c;

    p = ddf1;

  }



  p = p*d_cos_shift[type] + df1*d_sin_shift[type];

  df1 = df1*d_cos_shift[type] - ddf1*d_sin_shift[type];

  df1 *= -m;

  p += 1.0;



  if (m == 0) {

    p = 1.0 + d_cos_shift[type];

    df1 = 0.0;

  }



  E_FLOAT edihedral = 0.0;

  if (eflag) edihedral = d_k[type] * p;



  const F_FLOAT fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;

  const F_FLOAT hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm;

  const F_FLOAT fga = fg*ra2inv*rginv;

  const F_FLOAT hgb = hg*rb2inv*rginv;

  const F_FLOAT gaa = -ra2inv*rg;

  const F_FLOAT gbb = rb2inv*rg;



  const F_FLOAT dtfx = gaa*ax;

  const F_FLOAT dtfy = gaa*ay;

  const F_FLOAT dtfz = gaa*az;

  const F_FLOAT dtgx = fga*ax - hgb*bx;

  const F_FLOAT dtgy = fga*ay - hgb*by;

  const F_FLOAT dtgz = fga*az - hgb*bz;

  const F_FLOAT dthx = gbb*bx;

  const F_FLOAT dthy = gbb*by;

  const F_FLOAT dthz = gbb*bz;



  const F_FLOAT df = -d_k[type] * df1;



  const F_FLOAT sx2  = df*dtgx;;

  const F_FLOAT sy2  = df*dtgy;;

  const F_FLOAT sz2  = df*dtgz;;



  F_FLOAT f1[3],f2[3],f3[3],f4[3];

  f1[0] = df*dtfx;

  f1[1] = df*dtfy;

  f1[2] = df*dtfz;



  f2[0] = sx2 - f1[0];

  f2[1] = sy2 - f1[1];

  f2[2] = sz2 - f1[2];



  f4[0] = df*dthx;

  f4[1] = df*dthy;

  f4[2] = df*dthz;



  f3[0] = -sx2 - f4[0];

  f3[1] = -sy2 - f4[1];

  f3[2] = -sz2 - f4[2];



  // apply force to each of 4 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) += f2[0];

    a_f(i2,1) += f2[1];

    a_f(i2,2) += f2[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 (NEWTON_BOND || i4 < nlocal) {

    a_f(i4,0) += f4[0];

    a_f(i4,1) += f4[1];

    a_f(i4,2) += f4[2];

  }



  if (EVFLAG)

    ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4,

             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);

}



template<class DeviceType>

template<int NEWTON_BOND, int EVFLAG>

KOKKOS_INLINE_FUNCTION

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

  EV_FLOAT ev;

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

}



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



template<class DeviceType>

void DihedralHarmonicKokkos<DeviceType>::allocate()

{

  DihedralHarmonic::allocate();



  int n = atom->ndihedraltypes;

  k_k = DAT::tdual_ffloat_1d("DihedralHarmonic::k",n+1);

  k_cos_shift = DAT::tdual_ffloat_1d("DihedralHarmonic::cos_shift",n+1);

  k_sin_shift = DAT::tdual_ffloat_1d("DihedralHarmonic::sin_shift",n+1);

  k_sign = DAT::tdual_int_1d("DihedralHarmonic::sign",n+1);

  k_multiplicity = DAT::tdual_int_1d("DihedralHarmonic::multiplicity",n+1);



  d_k = k_k.template view<DeviceType>();

  d_cos_shift = k_cos_shift.template view<DeviceType>();

  d_sin_shift = k_sin_shift.template view<DeviceType>();

  d_sign = k_sign.template view<DeviceType>();

  d_multiplicity = k_multiplicity.template view<DeviceType>();

}



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

   set coeffs for one type

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



template<class DeviceType>

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

{

  DihedralHarmonic::coeff(narg, arg);



  int n = atom->ndihedraltypes;

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

    k_k.h_view[i] = k[i];

    k_cos_shift.h_view[i] = cos_shift[i];

    k_sin_shift.h_view[i] = sin_shift[i];

    k_sign.h_view[i] = sign[i];

    k_multiplicity.h_view[i] = multiplicity[i];

  }



  k_k.template modify<LMPHostType>();

  k_cos_shift.template modify<LMPHostType>();

  k_sin_shift.template modify<LMPHostType>();

  k_sign.template modify<LMPHostType>();

  k_multiplicity.template modify<LMPHostType>();

}



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

   proc 0 reads coeffs from restart file, bcasts them

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



template<class DeviceType>

void DihedralHarmonicKokkos<DeviceType>::read_restart(FILE *fp)

{

  DihedralHarmonic::read_restart(fp);



  int n = atom->ndihedraltypes;

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

    k_k.h_view[i] = k[i];

    k_cos_shift.h_view[i] = cos_shift[i];

    k_sin_shift.h_view[i] = sin_shift[i];

    k_sign.h_view[i] = sign[i];

    k_multiplicity.h_view[i] = multiplicity[i];

  }



  k_k.template modify<LMPHostType>();

  k_cos_shift.template modify<LMPHostType>();

  k_sin_shift.template modify<LMPHostType>();

  k_sign.template modify<LMPHostType>();

  k_multiplicity.template modify<LMPHostType>();

}



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

   tally energy and virial into global and per-atom accumulators

   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4

          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4

          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4

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



template<class DeviceType>

//template<int NEWTON_BOND>

KOKKOS_INLINE_FUNCTION

void DihedralHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,

                        F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,

                        const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,

                        const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,

                        const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const

{

  E_FLOAT edihedralquarter;

  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.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.view<DeviceType>();



  if (eflag_either) {

    if (eflag_global) {

      if (newton_bond) ev.evdwl += edihedral;

      else {

        edihedralquarter = 0.25*edihedral;

        if (i1 < nlocal) ev.evdwl += edihedralquarter;

        if (i2 < nlocal) ev.evdwl += edihedralquarter;

        if (i3 < nlocal) ev.evdwl += edihedralquarter;

        if (i4 < nlocal) ev.evdwl += edihedralquarter;

      }

    }

    if (eflag_atom) {

      edihedralquarter = 0.25*edihedral;

      if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter;

      if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter;

      if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter;

      if (newton_bond || i4 < nlocal) v_eatom[i4] += edihedralquarter;

    }

  }



  if (vflag_either) {

    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];

    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];

    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];

    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];

    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];

    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[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 (i1 < nlocal) {

          ev.v[0] += 0.25*v[0];

          ev.v[1] += 0.25*v[1];

          ev.v[2] += 0.25*v[2];

          ev.v[3] += 0.25*v[3];

          ev.v[4] += 0.25*v[4];

          ev.v[5] += 0.25*v[5];

        }

        if (i2 < nlocal) {

          ev.v[0] += 0.25*v[0];

          ev.v[1] += 0.25*v[1];

          ev.v[2] += 0.25*v[2];

          ev.v[3] += 0.25*v[3];

          ev.v[4] += 0.25*v[4];

          ev.v[5] += 0.25*v[5];

        }

        if (i3 < nlocal) {

          ev.v[0] += 0.25*v[0];

          ev.v[1] += 0.25*v[1];

          ev.v[2] += 0.25*v[2];

          ev.v[3] += 0.25*v[3];

          ev.v[4] += 0.25*v[4];

          ev.v[5] += 0.25*v[5];

        }

        if (i4 < nlocal) {

          ev.v[0] += 0.25*v[0];

          ev.v[1] += 0.25*v[1];

          ev.v[2] += 0.25*v[2];

          ev.v[3] += 0.25*v[3];

          ev.v[4] += 0.25*v[4];

          ev.v[5] += 0.25*v[5];

        }

      }

    }



    if (vflag_atom) {

      if (newton_bond || i1 < nlocal) {

        v_vatom(i1,0) += 0.25*v[0];

        v_vatom(i1,1) += 0.25*v[1];

        v_vatom(i1,2) += 0.25*v[2];

        v_vatom(i1,3) += 0.25*v[3];

        v_vatom(i1,4) += 0.25*v[4];

        v_vatom(i1,5) += 0.25*v[5];

      }

      if (newton_bond || i2 < nlocal) {

        v_vatom(i2,0) += 0.25*v[0];

        v_vatom(i2,1) += 0.25*v[1];

        v_vatom(i2,2) += 0.25*v[2];

        v_vatom(i2,3) += 0.25*v[3];

        v_vatom(i2,4) += 0.25*v[4];

        v_vatom(i2,5) += 0.25*v[5];

      }

      if (newton_bond || i3 < nlocal) {

        v_vatom(i3,0) += 0.25*v[0];

        v_vatom(i3,1) += 0.25*v[1];

        v_vatom(i3,2) += 0.25*v[2];

        v_vatom(i3,3) += 0.25*v[3];

        v_vatom(i3,4) += 0.25*v[4];

        v_vatom(i3,5) += 0.25*v[5];

      }

      if (newton_bond || i4 < nlocal) {

        v_vatom(i4,0) += 0.25*v[0];

        v_vatom(i4,1) += 0.25*v[1];

        v_vatom(i4,2) += 0.25*v[2];

        v_vatom(i4,3) += 0.25*v[3];

        v_vatom(i4,4) += 0.25*v[4];

        v_vatom(i4,5) += 0.25*v[5];

      }

    }

  }

}



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



namespace LAMMPS_NS {

template class DihedralHarmonicKokkos<LMPDeviceType>;

#ifdef KOKKOS_ENABLE_CUDA

template class DihedralHarmonicKokkos<LMPHostType>;

#endif

}

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