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improper_class2_kokkos.cpp
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Thu, May 23, 10:42

improper_class2_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: Ray Shan (Materials Design)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include "improper_class2_kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "neighbor_kokkos.h"
#include "domain.h"
#include "force.h"
#include "update.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define TOLERANCE 0.05
#define SMALL 0.001
/* ---------------------------------------------------------------------- */
template<class DeviceType>
ImproperClass2Kokkos<DeviceType>::ImproperClass2Kokkos(LAMMPS *lmp) : ImproperClass2(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;
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>
ImproperClass2Kokkos<DeviceType>::~ImproperClass2Kokkos()
{
if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
eflag = eflag_in;
vflag = vflag_in;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
//atomKK->sync(execution_space,datamask_read);
k_k0.template sync<DeviceType>();
k_chi0.template sync<DeviceType>();
k_aa_k1.template sync<DeviceType>();
k_aa_k2.template sync<DeviceType>();
k_aa_k3.template sync<DeviceType>();
k_aa_theta0_1.template sync<DeviceType>();
k_aa_theta0_2.template sync<DeviceType>();
k_aa_theta0_3 .template sync<DeviceType>();
k_setflag.template sync<DeviceType>();
k_setflag_i.template sync<DeviceType>();
k_setflag_aa.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>();
f = atomKK->k_f.view<DeviceType>();
neighborKK->k_improperlist.template sync<DeviceType>();
improperlist = neighborKK->k_improperlist.view<DeviceType>();
int nimproperlist = neighborKK->nimproperlist;
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;
// Improper energy/force
if (evflag) {
if (newton_bond) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<1,1> >(0,nimproperlist),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,1> >(0,nimproperlist),*this,ev);
}
} else {
if (newton_bond) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<1,0> >(0,nimproperlist),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,0> >(0,nimproperlist),*this);
}
}
if (eflag_global) energy += ev.evdwl;
// error check
k_warning_flag.template modify<DeviceType>();
k_warning_flag.template sync<LMPHostType>();
if (h_warning_flag())
error->warning(FLERR,"Improper problem",0);
// Angle-Angle energy/force
if (evflag) {
if (newton_bond) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<1,1> >(0,nimproperlist),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,1> >(0,nimproperlist),*this,ev);
}
} else {
if (newton_bond) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<1,0> >(0,nimproperlist),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,0> >(0,nimproperlist),*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 ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2Compute<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;
int i, j, k;
F_FLOAT delr[3][3],rmag[3],rinvmag[3],rmag2[3];
F_FLOAT theta[3],costheta[3],sintheta[3];
F_FLOAT cossqtheta[3],sinsqtheta[3],invstheta[3];
F_FLOAT rABxrCB[3],rDBxrAB[3],rCBxrDB[3];
F_FLOAT ddelr[3][4],dr[3][4][3],dinvr[3][4][3];
F_FLOAT dthetadr[3][4][3],dinvsth[3][4][3];
F_FLOAT dinv3r[4][3],dinvs3r[3][4][3];
F_FLOAT drCBxrDB[3],rCBxdrDB[3],drDBxrAB[3],rDBxdrAB[3];
F_FLOAT drABxrCB[3],rABxdrCB[3];
F_FLOAT dot1,dot2,dd[3];
F_FLOAT fdot[3][4][3],ftmp,invs3r[3],inv3r;
F_FLOAT drAB[3][4][3],drCB[3][4][3],drDB[3][4][3];
F_FLOAT dchi[3][4][3],dtotalchi[4][3];
F_FLOAT fabcd[4][3];
F_FLOAT t,tt1,tt3,sc1;
F_FLOAT dotCBDBAB,dotDBABCB,dotABCBDB;
F_FLOAT schiABCD,chiABCD,schiCBDA,chiCBDA,schiDBAC,chiDBAC;
F_FLOAT chi,deltachi,d2chi,cossin2;
F_FLOAT eimproper;
const int i1 = improperlist(n,0);
const int i2 = improperlist(n,1);
const int i3 = improperlist(n,2);
const int i4 = improperlist(n,3);
const int type = improperlist(n,4);
if (d_k0[type] != 0.0) {
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++)
for (k = 0; k < 3; k++) {
dthetadr[i][j][k] = 0.0;
drAB[i][j][k] = 0.0;
drCB[i][j][k] = 0.0;
drDB[i][j][k] = 0.0;
}
// difference vectors
delr[0][0] = x(i1,0) - x(i2,0);
delr[0][1] = x(i1,1) - x(i2,1);
delr[0][2] = x(i1,2) - x(i2,2);
delr[1][0] = x(i3,0) - x(i2,0);
delr[1][1] = x(i3,1) - x(i2,1);
delr[1][2] = x(i3,2) - x(i2,2);
delr[2][0] = x(i4,0) - x(i2,0);
delr[2][1] = x(i4,1) - x(i2,1);
delr[2][2] = x(i4,2) - x(i2,2);
// bond lengths and associated values
for (i = 0; i < 3; i++) {
rmag2[i] = delr[i][0]*delr[i][0] + delr[i][1]*delr[i][1] + delr[i][2]*delr[i][2];
rmag[i] = sqrt(rmag2[i]);
rinvmag[i] = 1.0/rmag[i];
}
// angle ABC, CBD, ABD
costheta[0] = (delr[0][0]*delr[1][0] + delr[0][1]*delr[1][1] +
delr[0][2]*delr[1][2]) / (rmag[0]*rmag[1]);
costheta[1] = (delr[1][0]*delr[2][0] + delr[1][1]*delr[2][1] +
delr[1][2]*delr[2][2]) / (rmag[1]*rmag[2]);
costheta[2] = (delr[0][0]*delr[2][0] + delr[0][1]*delr[2][1] +
delr[0][2]*delr[2][2]) / (rmag[0]*rmag[2]);
// sin and cos of improper
F_FLOAT s1 = 1.0 - costheta[1]*costheta[1];
if (s1 < SMALL) s1 = SMALL;
s1 = 1.0 / s1;
F_FLOAT s2 = 1.0 - costheta[2]*costheta[2];
if (s2 < SMALL) s2 = SMALL;
s2 = 1.0 / s2;
F_FLOAT s12 = sqrt(s1*s2);
F_FLOAT c = (costheta[1]*costheta[2] + costheta[0]) * s12;
// error check
/*
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
*/
if ((costheta[0] == -1.0 || costheta[1] == -1.0 || costheta[2] == -1.0) && !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;
F_FLOAT s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;
for (i = 0; i < 3; i++) {
if (costheta[i] > 1.0) costheta[i] = 1.0;
if (costheta[i] < -1.0) costheta[i] = -1.0;
theta[i] = acos(costheta[i]);
cossqtheta[i] = costheta[i]*costheta[i];
sintheta[i] = sin(theta[i]);
invstheta[i] = 1.0/sintheta[i];
sinsqtheta[i] = sintheta[i]*sintheta[i];
}
// cross & dot products
//cross(delr[0],delr[1],rABxrCB);
rABxrCB[0] = delr[0][1]*delr[1][2] - delr[0][2]*delr[1][1];
rABxrCB[1] = delr[0][2]*delr[1][0] - delr[0][0]*delr[1][2];
rABxrCB[2] = delr[0][0]*delr[1][1] - delr[0][1]*delr[1][0];
//cross(delr[2],delr[0],rDBxrAB);
rDBxrAB[0] = delr[2][1]*delr[0][2] - delr[2][2]*delr[0][1];
rDBxrAB[1] = delr[2][2]*delr[0][0] - delr[2][0]*delr[0][2];
rDBxrAB[2] = delr[2][0]*delr[0][1] - delr[2][1]*delr[0][0];
//cross(delr[1],delr[2],rCBxrDB);
rCBxrDB[0] = delr[1][1]*delr[2][2] - delr[1][2]*delr[2][1];
rCBxrDB[1] = delr[1][2]*delr[2][0] - delr[1][0]*delr[2][2];
rCBxrDB[2] = delr[1][0]*delr[2][1] - delr[1][1]*delr[2][0];
//dotCBDBAB = dot(rCBxrDB,delr[0]);
dotCBDBAB = rCBxrDB[0]*delr[0][0] + rCBxrDB[1]*delr[0][1] + rCBxrDB[2]*delr[0][2];
//dotDBABCB = dot(rDBxrAB,delr[1]);
dotDBABCB = rDBxrAB[0]*delr[1][0] + rDBxrAB[1]*delr[1][1] + rDBxrAB[2]*delr[1][2];
//dotABCBDB = dot(rABxrCB,delr[2]);
dotABCBDB = rABxrCB[0]*delr[2][0] + rABxrCB[1]*delr[2][1] + rABxrCB[2]*delr[2][2];
t = rmag[0] * rmag[1] * rmag[2];
inv3r = 1.0/t;
invs3r[0] = invstheta[1] * inv3r;
invs3r[1] = invstheta[2] * inv3r;
invs3r[2] = invstheta[0] * inv3r;
// chi ABCD, CBDA, DBAC: final chi is average of three
schiABCD = dotCBDBAB * invs3r[0];
chiABCD = asin(schiABCD);
schiCBDA = dotDBABCB * invs3r[1];
chiCBDA = asin(schiCBDA);
schiDBAC = dotABCBDB * invs3r[2];
chiDBAC = asin(schiDBAC);
chi = (chiABCD + chiCBDA + chiDBAC) / 3.0;
deltachi = chi - d_chi0[type];
d2chi = deltachi * deltachi;
// energy
if (eflag) eimproper = d_k0[type]*d2chi;
// forces
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++)
ddelr[i][j] = 0.0;
ddelr[0][0] = 1.0;
ddelr[0][1] = -1.0;
ddelr[1][1] = -1.0;
ddelr[1][2] = 1.0;
ddelr[2][1] = -1.0;
ddelr[2][3] = 1.0;
// compute d(|r|)/dr and d(1/|r|)/dr for each direction, bond and atom
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++)
for (k = 0; k < 3; k++) {
dr[i][j][k] = delr[i][k] * ddelr[i][j] / rmag[i];
dinvr[i][j][k] = -dr[i][j][k] / rmag2[i];
}
// compute d(1 / (|r_AB| * |r_CB| * |r_DB|) / dr
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++)
dinv3r[i][j] = rinvmag[1] * (rinvmag[2] * dinvr[0][i][j] +
rinvmag[0] * dinvr[2][i][j]) +
rinvmag[2] * rinvmag[0] * dinvr[1][i][j];
// compute d(theta)/d(r) for 3 angles
// angleABC
tt1 = costheta[0] / rmag2[0];
tt3 = costheta[0] / rmag2[1];
sc1 = 1.0 / sqrt(1.0 - cossqtheta[0]);
dthetadr[0][0][0] = sc1 * ((tt1 * delr[0][0]) -
(delr[1][0] * rinvmag[0] * rinvmag[1]));
dthetadr[0][0][1] = sc1 * ((tt1 * delr[0][1]) -
(delr[1][1] * rinvmag[0] * rinvmag[1]));
dthetadr[0][0][2] = sc1 * ((tt1 * delr[0][2]) -
(delr[1][2] * rinvmag[0] * rinvmag[1]));
dthetadr[0][1][0] = -sc1 * ((tt1 * delr[0][0]) -
(delr[1][0] * rinvmag[0] * rinvmag[1]) +
(tt3 * delr[1][0]) -
(delr[0][0] * rinvmag[0] * rinvmag[1]));
dthetadr[0][1][1] = -sc1 * ((tt1 * delr[0][1]) -
(delr[1][1] * rinvmag[0] * rinvmag[1]) +
(tt3 * delr[1][1]) -
(delr[0][1] * rinvmag[0] * rinvmag[1]));
dthetadr[0][1][2] = -sc1 * ((tt1 * delr[0][2]) -
(delr[1][2] * rinvmag[0] * rinvmag[1]) +
(tt3 * delr[1][2]) -
(delr[0][2] * rinvmag[0] * rinvmag[1]));
dthetadr[0][2][0] = sc1 * ((tt3 * delr[1][0]) -
(delr[0][0] * rinvmag[0] * rinvmag[1]));
dthetadr[0][2][1] = sc1 * ((tt3 * delr[1][1]) -
(delr[0][1] * rinvmag[0] * rinvmag[1]));
dthetadr[0][2][2] = sc1 * ((tt3 * delr[1][2]) -
(delr[0][2] * rinvmag[0] * rinvmag[1]));
// angleCBD
tt1 = costheta[1] / rmag2[1];
tt3 = costheta[1] / rmag2[2];
sc1 = 1.0 / sqrt(1.0 - cossqtheta[1]);
dthetadr[1][2][0] = sc1 * ((tt1 * delr[1][0]) -
(delr[2][0] * rinvmag[1] * rinvmag[2]));
dthetadr[1][2][1] = sc1 * ((tt1 * delr[1][1]) -
(delr[2][1] * rinvmag[1] * rinvmag[2]));
dthetadr[1][2][2] = sc1 * ((tt1 * delr[1][2]) -
(delr[2][2] * rinvmag[1] * rinvmag[2]));
dthetadr[1][1][0] = -sc1 * ((tt1 * delr[1][0]) -
(delr[2][0] * rinvmag[1] * rinvmag[2]) +
(tt3 * delr[2][0]) -
(delr[1][0] * rinvmag[2] * rinvmag[1]));
dthetadr[1][1][1] = -sc1 * ((tt1 * delr[1][1]) -
(delr[2][1] * rinvmag[1] * rinvmag[2]) +
(tt3 * delr[2][1]) -
(delr[1][1] * rinvmag[2] * rinvmag[1]));
dthetadr[1][1][2] = -sc1 * ((tt1 * delr[1][2]) -
(delr[2][2] * rinvmag[1] * rinvmag[2]) +
(tt3 * delr[2][2]) -
(delr[1][2] * rinvmag[2] * rinvmag[1]));
dthetadr[1][3][0] = sc1 * ((tt3 * delr[2][0]) -
(delr[1][0] * rinvmag[2] * rinvmag[1]));
dthetadr[1][3][1] = sc1 * ((tt3 * delr[2][1]) -
(delr[1][1] * rinvmag[2] * rinvmag[1]));
dthetadr[1][3][2] = sc1 * ((tt3 * delr[2][2]) -
(delr[1][2] * rinvmag[2] * rinvmag[1]));
// angleABD
tt1 = costheta[2] / rmag2[0];
tt3 = costheta[2] / rmag2[2];
sc1 = 1.0 / sqrt(1.0 - cossqtheta[2]);
dthetadr[2][0][0] = sc1 * ((tt1 * delr[0][0]) -
(delr[2][0] * rinvmag[0] * rinvmag[2]));
dthetadr[2][0][1] = sc1 * ((tt1 * delr[0][1]) -
(delr[2][1] * rinvmag[0] * rinvmag[2]));
dthetadr[2][0][2] = sc1 * ((tt1 * delr[0][2]) -
(delr[2][2] * rinvmag[0] * rinvmag[2]));
dthetadr[2][1][0] = -sc1 * ((tt1 * delr[0][0]) -
(delr[2][0] * rinvmag[0] * rinvmag[2]) +
(tt3 * delr[2][0]) -
(delr[0][0] * rinvmag[2] * rinvmag[0]));
dthetadr[2][1][1] = -sc1 * ((tt1 * delr[0][1]) -
(delr[2][1] * rinvmag[0] * rinvmag[2]) +
(tt3 * delr[2][1]) -
(delr[0][1] * rinvmag[2] * rinvmag[0]));
dthetadr[2][1][2] = -sc1 * ((tt1 * delr[0][2]) -
(delr[2][2] * rinvmag[0] * rinvmag[2]) +
(tt3 * delr[2][2]) -
(delr[0][2] * rinvmag[2] * rinvmag[0]));
dthetadr[2][3][0] = sc1 * ((tt3 * delr[2][0]) -
(delr[0][0] * rinvmag[2] * rinvmag[0]));
dthetadr[2][3][1] = sc1 * ((tt3 * delr[2][1]) -
(delr[0][1] * rinvmag[2] * rinvmag[0]));
dthetadr[2][3][2] = sc1 * ((tt3 * delr[2][2]) -
(delr[0][2] * rinvmag[2] * rinvmag[0]));
// compute d( 1 / sin(theta))/dr
// i = angle, j = atom, k = direction
for (i = 0; i < 3; i++) {
cossin2 = -costheta[i] / sinsqtheta[i];
for (j = 0; j < 4; j++)
for (k = 0; k < 3; k++)
dinvsth[i][j][k] = cossin2 * dthetadr[i][j][k];
}
// compute d(1 / sin(theta) * |r_AB| * |r_CB| * |r_DB|)/dr
// i = angle, j = atom
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++) {
dinvs3r[0][i][j] = (invstheta[1] * dinv3r[i][j]) +
(inv3r * dinvsth[1][i][j]);
dinvs3r[1][i][j] = (invstheta[2] * dinv3r[i][j]) +
(inv3r * dinvsth[2][i][j]);
dinvs3r[2][i][j] = (invstheta[0] * dinv3r[i][j]) +
(inv3r * dinvsth[0][i][j]);
}
// drCB(i,j,k), etc
// i = vector X'/Y'/Z', j = atom A/B/C/D, k = direction X/Y/Z
for (i = 0; i < 3; i++) {
drCB[i][1][i] = -1.0;
drAB[i][1][i] = -1.0;
drDB[i][1][i] = -1.0;
drDB[i][3][i] = 1.0;
drCB[i][2][i] = 1.0;
drAB[i][0][i] = 1.0;
}
// d((r_CB x r_DB) dot r_AB)
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++) {
//cross(delr[1],drDB[i][j],rCBxdrDB);
rCBxdrDB[0] = delr[1][1]*drDB[i][j][2] - delr[1][2]*drDB[i][j][1];
rCBxdrDB[1] = delr[1][2]*drDB[i][j][0] - delr[1][0]*drDB[i][j][2];
rCBxdrDB[2] = delr[1][0]*drDB[i][j][1] - delr[1][1]*drDB[i][j][0];
//cross(drCB[i][j],delr[2],drCBxrDB);
drCBxrDB[0] = drCB[i][j][1]*delr[2][2] - drCB[i][j][2]*delr[2][1];
drCBxrDB[1] = drCB[i][j][2]*delr[2][0] - drCB[i][j][0]*delr[2][2];
drCBxrDB[2] = drCB[i][j][0]*delr[2][1] - drCB[i][j][1]*delr[2][0];
for (k = 0; k < 3; k++) dd[k] = rCBxdrDB[k] + drCBxrDB[k];
//dot1 = dot(dd,delr[0]);
dot1 = dd[0]*delr[0][0] + dd[1]*delr[0][1] + dd[2]*delr[0][2];
//dot2 = dot(rCBxrDB,drAB[i][j]);
dot2 = rCBxrDB[0]*drAB[i][j][0] + rCBxrDB[1]*drAB[i][j][1] + rCBxrDB[2]*drAB[i][j][2];
fdot[0][j][i] = dot1 + dot2;
}
// d((r_DB x r_AB) dot r_CB)
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++) {
//cross(delr[2],drAB[i][j],rDBxdrAB);
rDBxdrAB[0] = delr[2][1]*drAB[i][j][2] - delr[2][2]*drAB[i][j][1];
rDBxdrAB[1] = delr[2][2]*drAB[i][j][0] - delr[2][0]*drAB[i][j][2];
rDBxdrAB[2] = delr[2][0]*drAB[i][j][1] - delr[2][1]*drAB[i][j][0];
//cross(drDB[i][j],delr[0],drDBxrAB);
drDBxrAB[0] = drDB[i][j][1]*delr[0][2] - drDB[i][j][2]*delr[0][1];
drDBxrAB[1] = drDB[i][j][2]*delr[0][0] - drDB[i][j][0]*delr[0][2];
drDBxrAB[2] = drDB[i][j][0]*delr[0][1] - drDB[i][j][1]*delr[0][0];
for (k = 0; k < 3; k++) dd[k] = rDBxdrAB[k] + drDBxrAB[k];
//dot1 = dot(dd,delr[1]);
dot1 = dd[0]*delr[1][0] + dd[1]*delr[1][1] + dd[2]*delr[1][2];
//dot2 = dot(rDBxrAB,drCB[i][j]);
dot2 = rDBxrAB[0]*drCB[i][j][0] + rDBxrAB[1]*drCB[i][j][1] + rDBxrAB[2]*drCB[i][j][2];
fdot[1][j][i] = dot1 + dot2;
}
// d((r_AB x r_CB) dot r_DB)
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++) {
//cross(delr[0],drCB[i][j],rABxdrCB);
rABxdrCB[0] = delr[0][1]*drCB[i][j][2] - delr[0][2]*drCB[i][j][1];
rABxdrCB[1] = delr[0][2]*drCB[i][j][0] - delr[0][0]*drCB[i][j][2];
rABxdrCB[2] = delr[0][0]*drCB[i][j][1] - delr[0][1]*drCB[i][j][0];
//cross(drAB[i][j],delr[1],drABxrCB);
drABxrCB[0] = drAB[i][j][1]*delr[1][2] - drAB[i][j][2]*delr[1][1];
drABxrCB[1] = drAB[i][j][2]*delr[1][0] - drAB[i][j][0]*delr[1][2];
drABxrCB[2] = drAB[i][j][0]*delr[1][1] - drAB[i][j][1]*delr[1][0];
for (k = 0; k < 3; k++) dd[k] = rABxdrCB[k] + drABxrCB[k];
//dot1 = dot(dd,delr[2]);
dot1 = dd[0]*delr[2][0] + dd[1]*delr[2][1] + dd[2]*delr[2][2];
//dot2 = dot(rABxrCB,drDB[i][j]);
dot2 = rABxrCB[0]*drDB[i][j][0] +rABxrCB[1]*drDB[i][j][1] +rABxrCB[2]*drDB[i][j][2];
fdot[2][j][i] = dot1 + dot2;
}
// force on each atom
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++) {
ftmp = (fdot[0][i][j] * invs3r[0]) + (dinvs3r[0][i][j] * dotCBDBAB);
dchi[0][i][j] = ftmp / cos(chiABCD);
ftmp = (fdot[1][i][j] * invs3r[1]) + (dinvs3r[1][i][j] * dotDBABCB);
dchi[1][i][j] = ftmp / cos(chiCBDA);
ftmp = (fdot[2][i][j] * invs3r[2]) + (dinvs3r[2][i][j] * dotABCBDB);
dchi[2][i][j] = ftmp / cos(chiDBAC);
dtotalchi[i][j] = (dchi[0][i][j]+dchi[1][i][j]+dchi[2][i][j]) / 3.0;
}
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++)
fabcd[i][j] = -2.0*d_k0[type] * deltachi*dtotalchi[i][j];
// apply force to each of 4 atoms
F_FLOAT f1[3],f2[3],f3[3],f4[3];
for (i = 0; i < 3; i++) {
f1[i] = fabcd[0][i];
f2[i] = fabcd[1][i];
f3[i] = fabcd[2][i];
f4[i] = fabcd[3][i];
}
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,eimproper,f1,f3,f4,
delr[0][0], delr[0][1], delr[0][2],
delr[1][0], delr[1][1], delr[1][2],
delr[2][0]- delr[1][0], delr[2][1]-delr[1][1], delr[2][2]-delr[1][2]);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2Compute<NEWTON_BOND,EVFLAG>, const int &n) const {
EV_FLOAT ev;
this->template operator()<NEWTON_BOND,EVFLAG>(TagImproperClass2Compute<NEWTON_BOND,EVFLAG>(), n, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2AngleAngle<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;
int i,j,k;
F_FLOAT eimproper;
F_FLOAT delxAB,delyAB,delzAB,rABmag2,rAB;
F_FLOAT delxBC,delyBC,delzBC,rBCmag2,rBC;
F_FLOAT delxBD,delyBD,delzBD,rBDmag2,rBD;
F_FLOAT costhABC,thetaABC,costhABD;
F_FLOAT thetaABD,costhCBD,thetaCBD,dthABC,dthCBD,dthABD;
F_FLOAT sc1,t1,t3,r12;
F_FLOAT dthetadr[3][4][3],fabcd[4][3];
const int i1 = improperlist(n,0);
const int i2 = improperlist(n,1);
const int i3 = improperlist(n,2);
const int i4 = improperlist(n,3);
const int type = improperlist(n,4);
if ((d_aa_k1[type] != 0.0) || (d_aa_k2[type] != 0.0) || (d_aa_k3[type] != 0.0)) {
// difference vectors
delxAB = x(i1,0) - x(i2,0);
delyAB = x(i1,1) - x(i2,1);
delzAB = x(i1,2) - x(i2,2);
delxBC = x(i3,0) - x(i2,0);
delyBC = x(i3,1) - x(i2,1);
delzBC = x(i3,2) - x(i2,2);
delxBD = x(i4,0) - x(i2,0);
delyBD = x(i4,1) - x(i2,1);
delzBD = x(i4,2) - x(i2,2);
// bond lengths
rABmag2 = delxAB*delxAB + delyAB*delyAB + delzAB*delzAB;
rAB = sqrt(rABmag2);
rBCmag2 = delxBC*delxBC + delyBC*delyBC + delzBC*delzBC;
rBC = sqrt(rBCmag2);
rBDmag2 = delxBD*delxBD + delyBD*delyBD + delzBD*delzBD;
rBD = sqrt(rBDmag2);
// angle ABC, ABD, CBD
costhABC = (delxAB*delxBC + delyAB*delyBC + delzAB*delzBC) / (rAB * rBC);
if (costhABC > 1.0) costhABC = 1.0;
if (costhABC < -1.0) costhABC = -1.0;
thetaABC = acos(costhABC);
costhABD = (delxAB*delxBD + delyAB*delyBD + delzAB*delzBD) / (rAB * rBD);
if (costhABD > 1.0) costhABD = 1.0;
if (costhABD < -1.0) costhABD = -1.0;
thetaABD = acos(costhABD);
costhCBD = (delxBC*delxBD + delyBC*delyBD + delzBC*delzBD) /(rBC * rBD);
if (costhCBD > 1.0) costhCBD = 1.0;
if (costhCBD < -1.0) costhCBD = -1.0;
thetaCBD = acos(costhCBD);
dthABC = thetaABC - d_aa_theta0_1[type];
dthABD = thetaABD - d_aa_theta0_2[type];
dthCBD = thetaCBD - d_aa_theta0_3[type];
// energy
if (eflag) eimproper = d_aa_k2[type] * dthABC * dthABD +
d_aa_k1[type] * dthABC * dthCBD +
d_aa_k3[type] * dthABD * dthCBD;
// d(theta)/d(r) array
for (i = 0; i < 3; i++)
for (j = 0; j < 4; j++)
for (k = 0; k < 3; k++)
dthetadr[i][j][k] = 0.0;
// angle ABC
sc1 = sqrt(1.0/(1.0 - costhABC*costhABC));
t1 = costhABC / rABmag2;
t3 = costhABC / rBCmag2;
r12 = 1.0 / (rAB * rBC);
dthetadr[0][0][0] = sc1 * ((t1 * delxAB) - (delxBC * r12));
dthetadr[0][0][1] = sc1 * ((t1 * delyAB) - (delyBC * r12));
dthetadr[0][0][2] = sc1 * ((t1 * delzAB) - (delzBC * r12));
dthetadr[0][1][0] = sc1 * ((-t1 * delxAB) + (delxBC * r12) +
(-t3 * delxBC) + (delxAB * r12));
dthetadr[0][1][1] = sc1 * ((-t1 * delyAB) + (delyBC * r12) +
(-t3 * delyBC) + (delyAB * r12));
dthetadr[0][1][2] = sc1 * ((-t1 * delzAB) + (delzBC * r12) +
(-t3 * delzBC) + (delzAB * r12));
dthetadr[0][2][0] = sc1 * ((t3 * delxBC) - (delxAB * r12));
dthetadr[0][2][1] = sc1 * ((t3 * delyBC) - (delyAB * r12));
dthetadr[0][2][2] = sc1 * ((t3 * delzBC) - (delzAB * r12));
// angle CBD
sc1 = sqrt(1.0/(1.0 - costhCBD*costhCBD));
t1 = costhCBD / rBCmag2;
t3 = costhCBD / rBDmag2;
r12 = 1.0 / (rBC * rBD);
dthetadr[1][2][0] = sc1 * ((t1 * delxBC) - (delxBD * r12));
dthetadr[1][2][1] = sc1 * ((t1 * delyBC) - (delyBD * r12));
dthetadr[1][2][2] = sc1 * ((t1 * delzBC) - (delzBD * r12));
dthetadr[1][1][0] = sc1 * ((-t1 * delxBC) + (delxBD * r12) +
(-t3 * delxBD) + (delxBC * r12));
dthetadr[1][1][1] = sc1 * ((-t1 * delyBC) + (delyBD * r12) +
(-t3 * delyBD) + (delyBC * r12));
dthetadr[1][1][2] = sc1 * ((-t1 * delzBC) + (delzBD * r12) +
(-t3 * delzBD) + (delzBC * r12));
dthetadr[1][3][0] = sc1 * ((t3 * delxBD) - (delxBC * r12));
dthetadr[1][3][1] = sc1 * ((t3 * delyBD) - (delyBC * r12));
dthetadr[1][3][2] = sc1 * ((t3 * delzBD) - (delzBC * r12));
// angle ABD
sc1 = sqrt(1.0/(1.0 - costhABD*costhABD));
t1 = costhABD / rABmag2;
t3 = costhABD / rBDmag2;
r12 = 1.0 / (rAB * rBD);
dthetadr[2][0][0] = sc1 * ((t1 * delxAB) - (delxBD * r12));
dthetadr[2][0][1] = sc1 * ((t1 * delyAB) - (delyBD * r12));
dthetadr[2][0][2] = sc1 * ((t1 * delzAB) - (delzBD * r12));
dthetadr[2][1][0] = sc1 * ((-t1 * delxAB) + (delxBD * r12) +
(-t3 * delxBD) + (delxAB * r12));
dthetadr[2][1][1] = sc1 * ((-t1 * delyAB) + (delyBD * r12) +
(-t3 * delyBD) + (delyAB * r12));
dthetadr[2][1][2] = sc1 * ((-t1 * delzAB) + (delzBD * r12) +
(-t3 * delzBD) + (delzAB * r12));
dthetadr[2][3][0] = sc1 * ((t3 * delxBD) - (delxAB * r12));
dthetadr[2][3][1] = sc1 * ((t3 * delyBD) - (delyAB * r12));
dthetadr[2][3][2] = sc1 * ((t3 * delzBD) - (delzAB * r12));
// angleangle forces
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++)
fabcd[i][j] = -
((d_aa_k1[type] * (dthABC*dthetadr[1][i][j] + dthCBD*dthetadr[0][i][j])) +
(d_aa_k2[type] * (dthABC*dthetadr[2][i][j] + dthABD*dthetadr[0][i][j])) +
(d_aa_k3[type] * (dthABD*dthetadr[1][i][j] + dthCBD*dthetadr[2][i][j])));
// apply force to each of 4 atoms
F_FLOAT f1[3],f2[3],f3[3],f4[3];
for (i = 0; i < 3; i++) {
f1[i] = fabcd[0][i];
f2[i] = fabcd[1][i];
f3[i] = fabcd[2][i];
f4[i] = fabcd[3][i];
}
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,eimproper,
fabcd[0],fabcd[2],fabcd[3],
delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,
delxBD-delxBC,delyBD-delyBC,delzBD-delzBC);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2AngleAngle<NEWTON_BOND,EVFLAG>, const int &n) const {
EV_FLOAT ev;
this->template operator()<NEWTON_BOND,EVFLAG>(TagImproperClass2AngleAngle<NEWTON_BOND,EVFLAG>(), n, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void ImproperClass2Kokkos<DeviceType>::allocate()
{
ImproperClass2::allocate();
}
/* ----------------------------------------------------------------------
set coeffs for one type
------------------------------------------------------------------------- */
template<class DeviceType>
void ImproperClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
{
ImproperClass2::coeff(narg, arg);
int n = atom->nimpropertypes;
k_k0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::k0",n+1);
k_chi0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::chi0",n+1);
k_aa_k1 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_k1",n+1);
k_aa_k2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_k2",n+1);
k_aa_k3 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_k3",n+1);
k_aa_theta0_1 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_theta0_1",n+1);
k_aa_theta0_2 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_theta0_2",n+1);
k_aa_theta0_3 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::aa_theta0_3",n+1);
k_setflag = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::setflag",n+1);
k_setflag_i = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::setflag_i",n+1);
k_setflag_aa = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("ImproperClass2::setflag_aa",n+1);
d_k0 = k_k0.template view<DeviceType>();
d_chi0 = k_chi0.template view<DeviceType>();
d_aa_k1 = k_aa_k1.template view<DeviceType>();
d_aa_k2 = k_aa_k2.template view<DeviceType>();
d_aa_k3 = k_aa_k3.template view<DeviceType>();
d_aa_theta0_1 = k_aa_theta0_1.template view<DeviceType>();
d_aa_theta0_2 = k_aa_theta0_2.template view<DeviceType>();
d_aa_theta0_3 = k_aa_theta0_3.template view<DeviceType>();
d_setflag = k_setflag.template view<DeviceType>();
d_setflag_i = k_setflag_i.template view<DeviceType>();
d_setflag_aa = k_setflag_aa.template view<DeviceType>();
for (int i = 1; i <= n; i++) {
k_k0.h_view[i] = k0[i];
k_chi0.h_view[i] = chi0[i];
k_aa_k1.h_view[i] = aa_k1[i];
k_aa_k2.h_view[i] = aa_k2[i];
k_aa_k3.h_view[i] = aa_k3[i];
k_aa_theta0_1.h_view[i] = aa_theta0_1[i];
k_aa_theta0_2.h_view[i] = aa_theta0_2[i];
k_aa_theta0_3.h_view[i] = aa_theta0_3[i];
k_setflag.h_view[i] = setflag[i];
k_setflag_i.h_view[i] = setflag_i[i];
k_setflag_aa.h_view[i] = setflag_aa[i];
}
k_k0.template modify<LMPHostType>();
k_chi0.template modify<LMPHostType>();
k_aa_k1.template modify<LMPHostType>();
k_aa_k2.template modify<LMPHostType>();
k_aa_k3.template modify<LMPHostType>();
k_aa_theta0_1.template modify<LMPHostType>();
k_aa_theta0_2.template modify<LMPHostType>();
k_aa_theta0_3 .template modify<LMPHostType>();
k_setflag.template modify<LMPHostType>();
k_setflag_i.template modify<LMPHostType>();
k_setflag_aa.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 ImproperClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
F_FLOAT &eimproper, 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 eimproperquarter;
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 += eimproper;
else {
eimproperquarter = 0.25*eimproper;
if (i1 < nlocal) ev.evdwl += eimproperquarter;
if (i2 < nlocal) ev.evdwl += eimproperquarter;
if (i3 < nlocal) ev.evdwl += eimproperquarter;
if (i4 < nlocal) ev.evdwl += eimproperquarter;
}
}
if (eflag_atom) {
eimproperquarter = 0.25*eimproper;
if (newton_bond || i1 < nlocal) v_eatom[i1] += eimproperquarter;
if (newton_bond || i2 < nlocal) v_eatom[i2] += eimproperquarter;
if (newton_bond || i3 < nlocal) v_eatom[i3] += eimproperquarter;
if (newton_bond || i4 < nlocal) v_eatom[i4] += eimproperquarter;
}
}
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 ImproperClass2Kokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class ImproperClass2Kokkos<LMPHostType>;
#endif
}

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