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domain_kokkos.cpp
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Wed, Jun 26, 16:20

domain_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.
------------------------------------------------------------------------- */
#include "domain_kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
DomainKokkos::DomainKokkos(LAMMPS *lmp) : Domain(lmp) {}
/* ---------------------------------------------------------------------- */
void DomainKokkos::init()
{
atomKK = (AtomKokkos *) atom;
Domain::init();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType, int PERIODIC, int DEFORM_VREMAP>
struct DomainPBCFunctor {
typedef DeviceType device_type;
double lo[3],hi[3],period[3];
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_int_1d mask;
typename ArrayTypes<DeviceType>::t_imageint_1d image;
int deform_groupbit;
double h_rate[6];
int xperiodic,yperiodic,zperiodic;
DomainPBCFunctor(double* _lo, double* _hi, double* _period,
DAT::tdual_x_array _x, DAT::tdual_v_array _v,
DAT::tdual_int_1d _mask, DAT::tdual_imageint_1d _image,
int _deform_groupbit, double* _h_rate,
int _xperiodic, int _yperiodic, int _zperiodic):
x(_x.view<DeviceType>()), v(_v.view<DeviceType>()),
mask(_mask.view<DeviceType>()), image(_image.view<DeviceType>()),
deform_groupbit(_deform_groupbit),
xperiodic(_xperiodic), yperiodic(_yperiodic), zperiodic(_zperiodic){
lo[0]=_lo[0]; lo[1]=_lo[1]; lo[2]=_lo[2];
hi[0]=_hi[0]; hi[1]=_hi[1]; hi[2]=_hi[2];
period[0]=_period[0]; period[1]=_period[1]; period[2]=_period[2];
h_rate[0]=_h_rate[0]; h_rate[1]=_h_rate[1]; h_rate[2]=_h_rate[2];
h_rate[3]=_h_rate[3]; h_rate[4]=_h_rate[4]; h_rate[5]=_h_rate[5];
}
KOKKOS_INLINE_FUNCTION
void operator() (const int &i) const {
if (PERIODIC && xperiodic) {
if (x(i,0) < lo[0]) {
x(i,0) += period[0];
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) v(i,0) += h_rate[0];
imageint idim = image[i] & IMGMASK;
const int otherdims = image[i] ^ idim;
idim--;
idim &= IMGMASK;
image[i] = otherdims | idim;
}
if (x(i,0) >= hi[0]) {
x(i,0) -= period[0];
x(i,0) = MAX(x(i,0),lo[0]);
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) v(i,0) -= h_rate[0];
imageint idim = image[i] & IMGMASK;
const int otherdims = image[i] ^ idim;
idim++;
idim &= IMGMASK;
image[i] = otherdims | idim;
}
}
if (PERIODIC && yperiodic) {
if (x(i,1) < lo[1]) {
x(i,1) += period[1];
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) {
v(i,0) += h_rate[5];
v(i,1) += h_rate[1];
}
imageint idim = (image[i] >> IMGBITS) & IMGMASK;
const imageint otherdims = image[i] ^ (idim << IMGBITS);
idim--;
idim &= IMGMASK;
image[i] = otherdims | (idim << IMGBITS);
}
if (x(i,1) >= hi[1]) {
x(i,1) -= period[1];
x(i,1) = MAX(x(i,1),lo[1]);
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) {
v(i,0) -= h_rate[5];
v(i,1) -= h_rate[1];
}
imageint idim = (image[i] >> IMGBITS) & IMGMASK;
const imageint otherdims = image[i] ^ (idim << IMGBITS);
idim++;
idim &= IMGMASK;
image[i] = otherdims | (idim << IMGBITS);
}
}
if (PERIODIC && zperiodic) {
if (x(i,2) < lo[2]) {
x(i,2) += period[2];
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) {
v(i,0) += h_rate[4];
v(i,1) += h_rate[3];
v(i,2) += h_rate[2];
}
imageint idim = image[i] >> IMG2BITS;
const imageint otherdims = image[i] ^ (idim << IMG2BITS);
idim--;
idim &= IMGMASK;
image[i] = otherdims | (idim << IMG2BITS);
}
if (x(i,2) >= hi[2]) {
x(i,2) -= period[2];
x(i,2) = MAX(x(i,2),lo[2]);
if (DEFORM_VREMAP && (mask[i] & deform_groupbit)) {
v(i,0) -= h_rate[4];
v(i,1) -= h_rate[3];
v(i,2) -= h_rate[2];
}
imageint idim = image[i] >> IMG2BITS;
const imageint otherdims = image[i] ^ (idim << IMG2BITS);
idim++;
idim &= IMGMASK;
image[i] = otherdims | (idim << IMG2BITS);
}
}
}
};
/* ----------------------------------------------------------------------
enforce PBC and modify box image flags for each atom
called every reneighboring and by other commands that change atoms
resulting coord must satisfy lo <= coord < hi
MAX is important since coord - prd < lo can happen when coord = hi
if fix deform, remap velocity of fix group atoms by box edge velocities
for triclinic, atoms must be in lamda coords (0-1) before pbc is called
image = 10 bits for each dimension
increment/decrement in wrap-around fashion
------------------------------------------------------------------------- */
void DomainKokkos::pbc()
{
double *lo,*hi,*period;
int nlocal = atomKK->nlocal;
if (triclinic == 0) {
lo = boxlo;
hi = boxhi;
period = prd;
} else {
lo = boxlo_lamda;
hi = boxhi_lamda;
period = prd_lamda;
}
atomKK->sync(Device,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK);
atomKK->modified(Device,X_MASK|V_MASK);
if (xperiodic || yperiodic || zperiodic) {
if (deform_vremap) {
DomainPBCFunctor<LMPDeviceType,1,1>
f(lo,hi,period,
atomKK->k_x,atomKK->k_v,atomKK->k_mask,atomKK->k_image,
deform_groupbit,h_rate,xperiodic,yperiodic,zperiodic);
Kokkos::parallel_for(nlocal,f);
} else {
DomainPBCFunctor<LMPDeviceType,1,0>
f(lo,hi,period,
atomKK->k_x,atomKK->k_v,atomKK->k_mask,atomKK->k_image,
deform_groupbit,h_rate,xperiodic,yperiodic,zperiodic);
Kokkos::parallel_for(nlocal,f);
}
} else {
if (deform_vremap) {
DomainPBCFunctor<LMPDeviceType,0,1>
f(lo,hi,period,
atomKK->k_x,atomKK->k_v,atomKK->k_mask,atomKK->k_image,
deform_groupbit,h_rate,xperiodic,yperiodic,zperiodic);
Kokkos::parallel_for(nlocal,f);
} else {
DomainPBCFunctor<LMPDeviceType,0,0>
f(lo,hi,period,
atomKK->k_x,atomKK->k_v,atomKK->k_mask,atomKK->k_image,
deform_groupbit,h_rate,xperiodic,yperiodic,zperiodic);
Kokkos::parallel_for(nlocal,f);
}
}
LMPDeviceType::fence();
}

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