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lammps/src/KOKKOS/pair_brownian_kokkos.cpp
cjknight d6562b7514 fix-whitespace
2024-10-03 19:30:09 +00:00

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// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "pair_brownian_kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
#include "domain_kokkos.h"
#include "error.h"
#include "fix.h"
#include "fix_wall.h"
#include "force.h"
#include "input.h"
#include "kokkos.h"
#include "math_const.h"
#include "math_special_kokkos.h"
#include "memory_kokkos.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "respa.h"
#include "update.h"
#include "variable.h"
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
using namespace MathSpecialKokkos;
// same as fix_wall.cpp
enum { EDGE, CONSTANT, VARIABLE };
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairBrownianKokkos<DeviceType>::PairBrownianKokkos(LAMMPS *lmp) : PairBrownian(lmp),
rand_pool(seed + comm->me)
{
respa_enable = 0;
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | VIRIAL_MASK | RADIUS_MASK;
datamask_modify = F_MASK | TORQUE_MASK | VIRIAL_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairBrownianKokkos<DeviceType>::~PairBrownianKokkos()
{
if (copymode) return;
if (allocated) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
memoryKK->destroy_kokkos(k_cutsq,cutsq);
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::init_style()
{
PairBrownian::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");
}
// adjust neighbor list request for KOKKOS
neighflag = lmp->kokkos->neighflag;
auto request = neighbor->find_request(this);
request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
!std::is_same_v<DeviceType,LMPDeviceType>);
request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
if (neighflag == FULL) request->enable_full();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
eflag = eflag_in;
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
ev_init(eflag,vflag,0);
// This section of code adjusts R0/RT0/RS0 if necessary due to changes
// in the volume fraction as a result of fix deform or moving walls
double dims[3], wallcoord;
if (flagVF) // Flag for volume fraction corrections
if (flagdeform || flagwall == 2) { // Possible changes in volume fraction
if (flagdeform && !flagwall)
for (int j = 0; j < 3; j++) dims[j] = domain->prd[j];
else if (flagwall == 2 || (flagdeform && flagwall == 1)) {
double wallhi[3], walllo[3];
for (int j = 0; j < 3; j++) {
wallhi[j] = domain->prd[j];
walllo[j] = 0;
}
for (int m = 0; m < wallfix->nwall; m++) {
int dim = wallfix->wallwhich[m] / 2;
int side = wallfix->wallwhich[m] % 2;
if (wallfix->xstyle[m] == VARIABLE) {
wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
} else
wallcoord = wallfix->coord0[m];
if (side == 0)
walllo[dim] = wallcoord;
else
wallhi[dim] = wallcoord;
}
for (int j = 0; j < 3; j++) dims[j] = wallhi[j] - walllo[j];
}
double vol_T = dims[0] * dims[1] * dims[2];
double vol_f = vol_P / vol_T;
if (flaglog == 0) {
R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
RT0 = 8 * MY_PI * mu * cube(rad);
//RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.33*vol_f + 2.80*vol_f*vol_f);
} else {
R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
//RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
}
}
// scale factor for Brownian moments
prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
// reallocate per-atom arrays if necessary
if (vflag_atom) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_inner.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
x = atomKK->k_x.view<DeviceType>();
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
torque = atomKK->k_torque.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
radius = atomKK->k_radius.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;
vxmu2f = force->vxmu2f;
// loop over neighbors of my atoms
int inum = list->inum;
NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
d_numneigh = k_list->d_numneigh;
d_neighbors = k_list->d_neighbors;
d_ilist = k_list->d_ilist;
copymode = 1;
EV_FLOAT ev;
if (flagfld) { // FLAGFLD == 1
if (vflag_either) { // VFLAG == 1
if (neighflag == HALF) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1> >(0,inum),*this,ev);
} else if (neighflag == HALFTHREAD) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1> >(0,inum),*this,ev);
} else if (neighflag == FULL) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,1> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,1> >(0,inum),*this,ev);
}
} else { // VFLAG==0
if (neighflag == HALF) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1> >(0,inum),*this);
} else if (neighflag == HALFTHREAD) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1> >(0,inum),*this);
} else if (neighflag == FULL) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,1> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,1> >(0,inum),*this);
}
}
} else { // FLAGFLD == 0
if (evflag) { // VFLAG== 1
if (neighflag == HALF) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0> >(0,inum),*this,ev);
} else if (neighflag == HALFTHREAD) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0> >(0,inum),*this,ev);
} else if (neighflag == FULL) {
if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,0> >(0,inum),*this,ev);
else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,0> >(0,inum),*this,ev);
}
} else { // VFLAG == 0
if (neighflag == HALF) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0> >(0,inum),*this);
} else if (neighflag == HALFTHREAD) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0> >(0,inum),*this);
} else if (neighflag == FULL) {
if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,0> >(0,inum),*this);
else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,0> >(0,inum),*this);
}
}
}
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 (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}
template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
// The f and torque arrays are atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
rand_type rand_gen = rand_pool.get_state();
const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const int itype = type[i];
const LMP_FLOAT radi = radius[i];
const int jnum = d_numneigh[i];
LMP_FLOAT a_sq, a_sh, a_pu;
LMP_FLOAT xl[3], p1[3], p2[3], p3[3];
F_FLOAT fx_i = 0.0;
F_FLOAT fy_i = 0.0;
F_FLOAT fz_i = 0.0;
F_FLOAT torquex_i = 0.0;
F_FLOAT torquey_i = 0.0;
F_FLOAT torquez_i = 0.0;
if (FLAGFLD) {
fx_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
fy_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
fz_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
if (flaglog) {
torquex_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
torquey_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
torquez_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
}
}
if (flagHI) {
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j];
if(rsq < d_cutsq(itype,jtype)) {
const LMP_FLOAT r = sqrt(rsq);
// scalar resistances a_sq and a_sh
LMP_FLOAT h_sep = r - 2.0 * radi;
// if less than minimum gap, use minimum gap instead
if (r < d_cut_inner(itype,jtype)) h_sep = d_cut_inner(itype,jtype) - 2.0 * radi;
// scale h_sep by radi
h_sep = h_sep / radi;
if (flaglog) {
a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
} else
a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
// generate the Pairwise Brownian Force: a_sq
LMP_FLOAT Fbmag = prethermostat * sqrt(a_sq);
// generate a random number
LMP_FLOAT randr = rand_gen.drand() - 0.5;
// contribution due to Brownian motion
F_FLOAT fx = Fbmag * randr * delx / r;
F_FLOAT fy = Fbmag * randr * dely / r;
F_FLOAT fz = Fbmag * randr * delz / r;
// add terms due to a_sh
if (flaglog) {
// generate two orthogonal vectors to the line of centers
p1[0] = delx / r;
p1[1] = dely / r;
p1[2] = delz / r;
set_3_orthogonal_vectors(p1, p2, p3);
// magnitude
Fbmag = prethermostat * sqrt(a_sh);
// force in each of the two directions
randr = rand_gen.drand() - 0.5;
fx += Fbmag * randr * p2[0];
fy += Fbmag * randr * p2[1];
fz += Fbmag * randr * p2[2];
randr = rand_gen.drand() - 0.5;
fx += Fbmag * randr * p3[0];
fy += Fbmag * randr * p3[1];
fz += Fbmag * randr * p3[2];
}
// scale forces to appropriate units
fx = vxmu2f * fx;
fy = vxmu2f * fy;
fz = vxmu2f * fz;
// sum to total force
fx_i -= fx;
fy_i -= fy;
fz_i -= fz;
if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
a_f(j,0) += fx;
a_f(j,1) += fy;
a_f(j,2) += fz;
}
// torque due to the Brownian Force
if (flaglog) {
// location of the point of closest approach on I from its center
xl[0] = -delx / r * radi;
xl[1] = -dely / r * radi;
xl[2] = -delz / r * radi;
// torque = xl_cross_F
F_FLOAT tx = xl[1] * fz - xl[2] * fy;
F_FLOAT ty = xl[2] * fx - xl[0] * fz;
F_FLOAT tz = xl[0] * fy - xl[1] * fx;
// torque is same on both particles
torquex_i -= tx;
torquey_i -= ty;
torquez_i -= tz;
if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
a_torque(j,0) -= tx;
a_torque(j,1) -= ty;
a_torque(j,2) -= tz;
}
// torque due to a_pu
Fbmag = prethermostat * sqrt(a_pu);
// force in each direction
randr = rand_gen.drand() - 0.5;
tx = Fbmag * randr * p2[0];
ty = Fbmag * randr * p2[1];
tz = Fbmag * randr * p2[2];
randr = rand_gen.drand() - 0.5;
tx += Fbmag * randr * p3[0];
ty += Fbmag * randr * p3[1];
tz += Fbmag * randr * p3[2];
// torque has opposite sign on two particles
torquex_i -= tx;
torquey_i -= ty;
torquez_i -= tz;
if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
a_torque(j,0) += tx;
a_torque(j,1) += ty;
a_torque(j,2) += tz;
}
}
if (VFLAG)
ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
}
}
} // if(flagHI)
rand_pool.free_state(rand_gen);
a_f(i,0) += fx_i;
a_f(i,1) += fy_i;
a_f(i,2) += fz_i;
a_torque(i,0) += torquex_i;
a_torque(i,1) += torquey_i;
a_torque(i,2) += torquez_i;
}
template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii) const {
EV_FLOAT ev;
this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
{
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
const F_FLOAT v0 = delx*fx;
const F_FLOAT v1 = dely*fy;
const F_FLOAT v2 = delz*fz;
const F_FLOAT v3 = delx*fy;
const F_FLOAT v4 = delx*fz;
const F_FLOAT v5 = dely*fz;
if (vflag_global) {
if (NEIGHFLAG != FULL) {
if (NEWTON_PAIR) { // neigh half, newton on
ev.v[0] += v0;
ev.v[1] += v1;
ev.v[2] += v2;
ev.v[3] += v3;
ev.v[4] += v4;
ev.v[5] += v5;
} else { // neigh half, newton off
if (i < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
if (j < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
}
} else { //neigh full
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
}
if (vflag_atom) {
if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
v_vatom(i,0) += 0.5*v0;
v_vatom(i,1) += 0.5*v1;
v_vatom(i,2) += 0.5*v2;
v_vatom(i,3) += 0.5*v3;
v_vatom(i,4) += 0.5*v4;
v_vatom(i,5) += 0.5*v5;
}
if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
v_vatom(j,0) += 0.5*v0;
v_vatom(j,1) += 0.5*v1;
v_vatom(j,2) += 0.5*v2;
v_vatom(j,3) += 0.5*v3;
v_vatom(j,4) += 0.5*v4;
v_vatom(j,5) += 0.5*v5;
}
}
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::allocate()
{
PairBrownian::allocate();
int n = atom->ntypes;
memory->destroy(cutsq);
memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_inner);
memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
d_cut_inner = k_cut_inner.template view<DeviceType>();
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::settings(int narg, char **arg)
{
if (narg != 7 && narg != 9) error->all(FLERR, "Illegal pair_style command");
PairBrownian::settings(narg,arg);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
{
double cutone = PairBrownian::init_one(i,j);
double cutinnerm = cut_inner[i][j];
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
k_cut_inner.template modify<LMPHostType>();
return cutone;
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairBrownian::coeff(narg,arg);
}
namespace LAMMPS_NS {
template class PairBrownianKokkos<LMPDeviceType>;
#ifdef LMP_KOKKOS_GPU
template class PairBrownianKokkos<LMPHostType>;
#endif
}
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