ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
2833b7adbd796defad4f05283ffd766364742e50
lammps/src/KOKKOS/angle_spica_kokkos.cpp
alphataubio 23f37e6f63 minor fixes
2024-07-18 03:53:44 -04:00

657 lines
20 KiB
C++
Raw Blame History

// 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: Mitch Murphy (alphataubio@gmail.com)
------------------------------------------------------------------------- */
#include "angle_spica_kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
#include "memory_kokkos.h"
#include "neighbor_kokkos.h"
#include "respa.h"
#include "update.h"
#include "lj_spica_common.h"
#include <cmath>
using namespace LAMMPS_NS;
using namespace MathConst;
using namespace LJSPICAParms;
static constexpr double SMALL = 0.001;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp)
{
atomKK = (AtomKokkos *) atom;
neighborKK = (NeighborKokkos *) neighbor;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
centroidstressflag = CENTROID_NOTAVAIL;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
AngleSPICAKokkos<DeviceType>::~AngleSPICAKokkos()
{
if (!copymode) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void AngleSPICAKokkos<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,"angle:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
k_k.template sync<DeviceType>();
k_theta0.template sync<DeviceType>();
k_repscale.template sync<DeviceType>();
k_lj_type.template sync<DeviceType>();
k_lj1.template sync<DeviceType>();
k_lj2.template sync<DeviceType>();
k_lj3.template sync<DeviceType>();
k_lj4.template sync<DeviceType>();
k_rminsq.template sync<DeviceType>();
k_emin.template sync<DeviceType>();
// "It has to do with overlapping host/device in verlet_kokkos.cpp. For this reason, all topology styles (bond, angle, etc.) must set DATAMASK_READ, DATAMASK_MODIFY in the constructor and must not use atomKK->sync/modified. This is a gotcha that needed to be better documented."
// https://matsci.org/t/a-few-kokkos-development-questions/56598
//
// atomKK->sync(execution_space,datamask_read);
// if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
// else atomKK->modified(execution_space,F_MASK);
//atomKK->k_type.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;
d_type = atomKK->k_type.template view<DeviceType>();
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, TagAngleSPICACompute<1,1> >(0,nanglelist),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<0,1> >(0,nanglelist),*this,ev);
}
} else {
if (newton_bond) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<1,0> >(0,nanglelist),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<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 AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<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,typename KKDevice<DeviceType>::value,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;
// 1-3 LJ interaction.
// we only want to use the repulsive part,
// and it can be scaled (or off).
// so this has to be done here and not in the
// general non-bonded code.
F_FLOAT f13, e13, delx3, dely3, delz3;
f13 = e13 = delx3 = dely3 = delz3 = 0.0;
if (repflag) {
delx3 = x(i1,0) - x(i3,0);
dely3 = x(i1,1) - x(i3,1);
delz3 = x(i1,2) - x(i3,2);
const F_FLOAT rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
const int type1 = d_type[i1];
const int type3 = d_type[i3];
f13=0.0;
e13=0.0;
if (rsq3 < d_rminsq(type1,type3)) {
const int ljt = d_lj_type(type1,type3);
const double r2inv = 1.0/rsq3;
if (ljt == LJ12_4) {
const double r4inv=r2inv*r2inv;
f13 = r4inv*(d_lj1(type1,type3)*r4inv*r4inv - d_lj2(type1,type3));
if (eflag) e13 = r4inv*(d_lj3(type1,type3)*r4inv*r4inv - d_lj4(type1,type3));
} else if (ljt == LJ9_6) {
const double r3inv = r2inv*sqrt(r2inv);
const double r6inv = r3inv*r3inv;
f13 = r6inv*(d_lj1(type1,type3)*r3inv - d_lj2(type1,type3));
if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r3inv - d_lj4(type1,type3));
} else if (ljt == LJ12_6) {
const double r6inv = r2inv*r2inv*r2inv;
f13 = r6inv*(d_lj1(type1,type3)*r6inv - d_lj2(type1,type3));
if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r6inv - d_lj4(type1,type3));
} else if (ljt == LJ12_5) {
const double r5inv = r2inv*r2inv*sqrt(r2inv);
const double r7inv = r5inv*r2inv;
f13 = r5inv*(d_lj1(type1,type3)*r7inv - d_lj2(type1,type3));
if (eflag) e13 = r5inv*(d_lj3(type1,type3)*r7inv - d_lj4(type1,type3));
}
// make sure energy is 0.0 at the cutoff.
if (eflag) e13 -= d_emin(type1,type3);
f13 *= r2inv;
}
}
// force & energy
const F_FLOAT dtheta = acos(c) - d_theta0[type];
const F_FLOAT tk = d_k[type] * dtheta;
F_FLOAT eangle = 0.0;
if (eflag) eangle = tk*dtheta;
const F_FLOAT a = -2.0 * tk * 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;
// apply force to each of 3 atoms
if (NEWTON_BOND || i1 < nlocal) {
a_f(i1,0) += f1[0] + f13*delx3;
a_f(i1,1) += f1[1] + f13*dely3;
a_f(i1,2) += f1[2] + f13*delz3;
}
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] - f13*delx3;
a_f(i3,1) += f3[1] - f13*dely3;
a_f(i3,2) += f3[2] - f13*delz3;
}
if (EVFLAG) {
ev_tally(ev,i1,i2,i3,eangle,f1,f3,delx1,dely1,delz1,delx2,dely2,delz2);
if (repflag)
ev_tally13(ev,i1,i3,e13,f13,delx3,dely3,delz3);
}
}
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int &n) const {
EV_FLOAT ev;
this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>(), n, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::allocate()
{
AngleSPICA::allocate();
int nangletypes = atom->nangletypes;
k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1);
k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1);
k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1);
k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",nangletypes+1);
d_k = k_k.template view<DeviceType>();
d_theta0 = k_theta0.template view<DeviceType>();
d_repscale = k_repscale.template view<DeviceType>();
d_setflag = k_setflag.template view<DeviceType>();
int ntypes = atom->ntypes;
k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1);
k_lj1 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1);
k_lj2 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1);
k_lj3 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj3",ntypes+1,ntypes+1);
k_lj4 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj4",ntypes+1,ntypes+1);
k_rminsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::rminsq",ntypes+1,ntypes+1);
k_emin = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::emin",ntypes+1,ntypes+1);
d_lj_type = k_lj_type.template view<DeviceType>();
d_lj1 = k_lj1.template view<DeviceType>();
d_lj2 = k_lj2.template view<DeviceType>();
d_lj3 = k_lj3.template view<DeviceType>();
d_lj4 = k_lj4.template view<DeviceType>();
d_rminsq = k_rminsq.template view<DeviceType>();
d_emin = k_emin.template view<DeviceType>();
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::init_style()
{
AngleSPICA::init_style();
// error if rRESPA with inner levels
if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
if (respa)
error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
}
int ntypes = atom->ntypes;
for (int i = 1; i <= ntypes; i++) {
for (int j = 1; j <= ntypes; j++) {
k_lj_type.h_view(i,j) = lj_type[i][j];
k_lj1.h_view(i,j) = lj1[i][j];
k_lj2.h_view(i,j) = lj2[i][j];
k_lj3.h_view(i,j) = lj3[i][j];
k_lj4.h_view(i,j) = lj4[i][j];
k_rminsq.h_view(i,j) = rminsq[i][j];
k_emin.h_view(i,j) = emin[i][j];
}
}
k_lj_type.template modify<LMPHostType>();
k_lj1.template modify<LMPHostType>();
k_lj2.template modify<LMPHostType>();
k_lj3.template modify<LMPHostType>();
k_lj4.template modify<LMPHostType>();
k_rminsq.template modify<LMPHostType>();
k_emin.template modify<LMPHostType>();
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
{
AngleSPICA::coeff(narg, arg);
int n = atom->nangletypes;
for (int i = 1; i <= n; i++) {
k_k.h_view[i] = k[i];
k_theta0.h_view[i] = theta0[i];
k_repscale.h_view[i] = repscale[i];
k_setflag.h_view[i] = setflag[i];
}
k_k.template modify<LMPHostType>();
k_theta0.template modify<LMPHostType>();
k_repscale.template modify<LMPHostType>();
k_setflag.template modify<LMPHostType>();
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
{
AngleSPICA::read_restart(fp);
int n = atom->nangletypes;
for (int i = 1; i <= n; i++) {
k_k.h_view[i] = k[i];
k_theta0.h_view[i] = theta0[i];
k_repscale.h_view[i] = repscale[i];
k_setflag.h_view[i] = setflag[i];
}
k_k.template modify<LMPHostType>();
k_theta0.template modify<LMPHostType>();
k_repscale.template modify<LMPHostType>();
k_setflag.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 AngleSPICAKokkos<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,typename KKDevice<DeviceType>::value,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,typename KKDevice<DeviceType>::value,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];
}
}
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void AngleSPICAKokkos<DeviceType>::ev_tally13(EV_FLOAT &ev, const int i, const int j,
const F_FLOAT &evdwl, const F_FLOAT &fpair,
const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const
{
double v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
if (eflag_either) {
if (eflag_global) {
if (newton_bond) {
ev.evdwl += evdwl;
} else {
if (i < nlocal)
ev.evdwl += 0.5*evdwl;
if (j < nlocal)
ev.evdwl += 0.5*evdwl;
}
}
if (eflag_atom) {
if (newton_bond || i < nlocal) v_eatom[i] += 0.5*evdwl;
if (newton_bond || j < nlocal) v_eatom[j] += 0.5*evdwl;
}
}
if (vflag_either) {
v[0] = delx*delx*fpair;
v[1] = dely*dely*fpair;
v[2] = delz*delz*fpair;
v[3] = delx*dely*fpair;
v[4] = delx*delz*fpair;
v[5] = dely*delz*fpair;
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] += 0.5*v[0];
ev.v[1] += 0.5*v[1];
ev.v[2] += 0.5*v[2];
ev.v[3] += 0.5*v[3];
ev.v[4] += 0.5*v[4];
ev.v[5] += 0.5*v[5];
}
if (j < nlocal) {
ev.v[0] += 0.5*v[0];
ev.v[1] += 0.5*v[1];
ev.v[2] += 0.5*v[2];
ev.v[3] += 0.5*v[3];
ev.v[4] += 0.5*v[4];
ev.v[5] += 0.5*v[5];
}
}
}
if (vflag_atom) {
if (newton_bond || i < nlocal) {
v_vatom(i,0) += 0.5*v[0];
v_vatom(i,1) += 0.5*v[1];
v_vatom(i,2) += 0.5*v[2];
v_vatom(i,3) += 0.5*v[3];
v_vatom(i,4) += 0.5*v[4];
v_vatom(i,5) += 0.5*v[5];
}
if (newton_bond || j < nlocal) {
v_vatom(j,0) += 0.5*v[0];
v_vatom(j,1) += 0.5*v[1];
v_vatom(j,2) += 0.5*v[2];
v_vatom(j,3) += 0.5*v[3];
v_vatom(j,4) += 0.5*v[4];
v_vatom(j,5) += 0.5*v[5];
}
}
}
}
/* ---------------------------------------------------------------------- */
namespace LAMMPS_NS {
template class AngleSPICAKokkos<LMPDeviceType>;
#ifdef LMP_KOKKOS_GPU
template class AngleSPICAKokkos<LMPHostType>;
#endif
}
Reference in New Issue View Git Blame Copy Permalink