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lammps/lib/kokkos/example/md_skeleton/neighbor.cpp

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/*
//@HEADER
// ************************************************************************
//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// 1. Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
//
// 2. Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// 3. Neither the name of the Corporation nor the names of the
// contributors may be used to endorse or promote products derived from
// this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
//
// ************************************************************************
//@HEADER
*/
#include <system.h>
#include <cstdio>
#include <Kokkos_Core.hpp>
#define SMALL 1.0e-6
#define FACTOR 0.999
/* BinningFunctor puts atoms into bins of the simulation box
* Neighborlists are then created by checking only distances of atoms
* in adjacent bins. That makes neighborlist construction a O(N) operation.
*/
struct BinningFunctor {
typedef t_int_2d::execution_space execution_space;
System s;
int atoms_per_bin;
BinningFunctor(System _s): s(_s) {
atoms_per_bin = s.bins.dimension_1();
}
KOKKOS_INLINE_FUNCTION
void operator() (const int &i) const
{
const int ibin = coord2bin(s.d_x(i, 0), s.d_x(i, 1), s.d_x(i, 2));
const int ac = Kokkos::atomic_fetch_add(&s.bincount[ibin], 1);
if(ac < atoms_per_bin) {
s.bins(ibin, ac) = i;
} else if(s.d_resize(0) < ac) {
s.d_resize(0) = ac;
}
}
KOKKOS_INLINE_FUNCTION
int coord2bin(double x, double y, double z) const
{
int ix, iy, iz;
if(x >= s.box.xprd)
ix = (int)((x - s.box.xprd) * s.bininvx) + s.nbinx - s.mbinxlo;
else if(x >= 0.0)
ix = (int)(x * s.bininvx) - s.mbinxlo;
else
ix = (int)(x * s.bininvx) - s.mbinxlo - 1;
if(y >= s.box.yprd)
iy = (int)((y - s.box.yprd) * s.bininvy) + s.nbiny - s.mbinylo;
else if(y >= 0.0)
iy = (int)(y * s.bininvy) - s.mbinylo;
else
iy = (int)(y * s.bininvy) - s.mbinylo - 1;
if(z >= s.box.zprd)
iz = (int)((z - s.box.zprd) * s.bininvz) + s.nbinz - s.mbinzlo;
else if(z >= 0.0)
iz = (int)(z * s.bininvz) - s.mbinzlo;
else
iz = (int)(z * s.bininvz) - s.mbinzlo - 1;
return (iz * s.mbiny * s.mbinx + iy * s.mbinx + ix + 1);
}
};
/* Build the actual neighborlist*/
struct BuildFunctor {
typedef t_int_2d::execution_space execution_space;
System s;
int maxneighs;
BuildFunctor(System _s): s(_s) {
maxneighs = s.neighbors.dimension_1();
}
KOKKOS_INLINE_FUNCTION
void operator() (const int &i) const
{
int n = 0;
const t_int_1d_const_um bincount_c = s.bincount;
const double xtmp = s.d_x(i, 0);
const double ytmp = s.d_x(i, 1);
const double ztmp = s.d_x(i, 2);
const int ibin = coord2bin(xtmp, ytmp, ztmp);
// loop over all bins in neighborhood (includes ibin)
for(int k = 0; k < s.nstencil; k++) {
const int jbin = ibin + s.d_stencil[k];
// get subview of jbin
const t_int_1d_const_um loc_bin =
Kokkos::subview(s.bins,jbin,Kokkos::ALL());
if(ibin == jbin)
for(int m = 0; m < bincount_c[jbin]; m++) {
const int j = loc_bin[m];
//for same bin as atom i skip j if i==j
if (j == i) continue;
const double delx = xtmp - s.d_x(j, 0);
const double dely = ytmp - s.d_x(j, 1);
const double delz = ztmp - s.d_x(j, 2);
const double rsq = delx * delx + dely * dely + delz * delz;
if(rsq <= s.neigh_cutsq && n<maxneighs) s.neighbors(i,n++) = j;
}
else {
for(int m = 0; m < bincount_c[jbin]; m++) {
const int j = loc_bin[m];
const double delx = xtmp - s.d_x(j, 0);
const double dely = ytmp - s.d_x(j, 1);
const double delz = ztmp - s.d_x(j, 2);
const double rsq = delx * delx + dely * dely + delz * delz;
if(rsq <= s.neigh_cutsq && n<maxneighs) s.neighbors(i,n++) = j;
}
}
}
s.numneigh[i] = n;
if(n >= maxneighs) {
if(n >= s.d_resize(0)) s.d_resize(0) = n;
}
}
KOKKOS_INLINE_FUNCTION
int coord2bin(double x, double y, double z) const
{
int ix, iy, iz;
if(x >= s.box.xprd)
ix = (int)((x - s.box.xprd) * s.bininvx) + s.nbinx - s.mbinxlo;
else if(x >= 0.0)
ix = (int)(x * s.bininvx) - s.mbinxlo;
else
ix = (int)(x * s.bininvx) - s.mbinxlo - 1;
if(y >= s.box.yprd)
iy = (int)((y - s.box.yprd) * s.bininvy) + s.nbiny - s.mbinylo;
else if(y >= 0.0)
iy = (int)(y * s.bininvy) - s.mbinylo;
else
iy = (int)(y * s.bininvy) - s.mbinylo - 1;
if(z >= s.box.zprd)
iz = (int)((z - s.box.zprd) * s.bininvz) + s.nbinz - s.mbinzlo;
else if(z >= 0.0)
iz = (int)(z * s.bininvz) - s.mbinzlo;
else
iz = (int)(z * s.bininvz) - s.mbinzlo - 1;
return (iz * s.mbiny * s.mbinx + iy * s.mbinx + ix + 1);
}
};
/* Reset an array to zero */
struct MemsetZeroFunctor {
typedef t_x_array::execution_space execution_space ;
void* ptr;
KOKKOS_INLINE_FUNCTION void operator()(const int i) const {
((int*)ptr)[i] = 0;
}
};
/* Calculate distance of two bins */
double bindist(System &s, int i, int j, int k)
{
double delx, dely, delz;
if(i > 0)
delx = (i - 1) * s.binsizex;
else if(i == 0)
delx = 0.0;
else
delx = (i + 1) * s.binsizex;
if(j > 0)
dely = (j - 1) * s.binsizey;
else if(j == 0)
dely = 0.0;
else
dely = (j + 1) * s.binsizey;
if(k > 0)
delz = (k - 1) * s.binsizez;
else if(k == 0)
delz = 0.0;
else
delz = (k + 1) * s.binsizez;
return (delx * delx + dely * dely + delz * delz);
}
/* Setup the neighborlist construction
* Determine binsizes, a stencil for defining adjacency, etc.
*/
void neigh_setup(System &s) {
s.neigh_cutsq = s.neigh_cut * s.neigh_cut;
/*
c bins must evenly divide into box size,
c becoming larger than cutneigh if necessary
c binsize = 1/2 of cutoff is near optimal
if (flag == 0) {
nbinx = 2.0 * xprd / cutneigh;
nbiny = 2.0 * yprd / cutneigh;
nbinz = 2.0 * zprd / cutneigh;
if (nbinx == 0) nbinx = 1;
if (nbiny == 0) nbiny = 1;
if (nbinz == 0) nbinz = 1;
}
*/
s.binsizex = s.box.xprd / s.nbinx;
s.binsizey = s.box.yprd / s.nbiny;
s.binsizez = s.box.zprd / s.nbinz;
s.bininvx = 1.0 / s.binsizex;
s.bininvy = 1.0 / s.binsizey;
s.bininvz = 1.0 / s.binsizez;
double coord = s.box.xlo - s.neigh_cut - SMALL * s.box.xprd;
s.mbinxlo = static_cast<int>(coord * s.bininvx);
if(coord < 0.0) s.mbinxlo = s.mbinxlo - 1;
coord = s.box.xhi + s.neigh_cut + SMALL * s.box.xprd;
int mbinxhi = static_cast<int>(coord * s.bininvx);
coord = s.box.ylo - s.neigh_cut - SMALL * s.box.yprd;
s.mbinylo = static_cast<int>(coord * s.bininvy);
if(coord < 0.0) s.mbinylo = s.mbinylo - 1;
coord = s.box.yhi + s.neigh_cut + SMALL * s.box.yprd;
int mbinyhi = static_cast<int>(coord * s.bininvy);
coord = s.box.zlo - s.neigh_cut - SMALL * s.box.zprd;
s.mbinzlo = static_cast<int>(coord * s.bininvz);
if(coord < 0.0) s.mbinzlo = s.mbinzlo - 1;
coord = s.box.zhi + s.neigh_cut + SMALL * s.box.zprd;
int mbinzhi = static_cast<int>(coord * s.bininvz);
/* extend bins by 1 in each direction to insure stencil coverage */
s.mbinxlo = s.mbinxlo - 1;
mbinxhi = mbinxhi + 1;
s.mbinx = mbinxhi - s.mbinxlo + 1;
s.mbinylo = s.mbinylo - 1;
mbinyhi = mbinyhi + 1;
s.mbiny = mbinyhi - s.mbinylo + 1;
s.mbinzlo = s.mbinzlo - 1;
mbinzhi = mbinzhi + 1;
s.mbinz = mbinzhi - s.mbinzlo + 1;
/*
compute bin stencil of all bins whose closest corner to central bin
is within neighbor cutoff
for partial Newton (newton = 0),
stencil is all surrounding bins including self
for full Newton (newton = 1),
stencil is bins to the "upper right" of central bin, does NOT include self
next(xyz) = how far the stencil could possibly extend
factor < 1.0 for special case of LJ benchmark so code will create
correct-size stencil when there are 3 bins for every 5 lattice spacings
*/
int nextx = static_cast<int>(s.neigh_cut * s.bininvx);
if(nextx * s.binsizex < FACTOR * s.neigh_cut) nextx++;
int nexty = static_cast<int>(s.neigh_cut * s.bininvy);
if(nexty * s.binsizey < FACTOR * s.neigh_cut) nexty++;
int nextz = static_cast<int>(s.neigh_cut * s.bininvz);
if(nextz * s.binsizez < FACTOR * s.neigh_cut) nextz++;
int nmax = (2 * nextz + 1) * (2 * nexty + 1) * (2 * nextx + 1);
s.d_stencil = t_int_1d("stencil", nmax);
s.h_stencil = Kokkos::create_mirror_view(s.d_stencil);
s.nstencil = 0;
int kstart = -nextz;
for(int k = kstart; k <= nextz; k++) {
for(int j = -nexty; j <= nexty; j++) {
for(int i = -nextx; i <= nextx; i++) {
if(bindist(s,i, j, k) < s.neigh_cutsq) {
s.h_stencil(s.nstencil++) = k * s.mbiny * s.mbinx + j * s.mbinx + i;
}
}
}
}
/* Allocate neighbor arrays */
Kokkos::deep_copy(s.d_stencil, s.h_stencil);
s.mbins = s.mbinx * s.mbiny * s.mbinz;
s.bincount = t_int_1d("bincount", s.mbins);
s.bins = t_int_2d("bins", s.mbins, 8);
s.neighbors = t_neighbors("neighbors",s.natoms,80);
s.numneigh = t_int_1d("numneigh",s.natoms);
s.d_resize = t_int_scalar("resize");
s.h_resize = Kokkos::create_mirror_view(s.d_resize);
}
/* Build the neighborlist
* This is a try and rerun algorithm for handling the case where the bins array
* and the neighbors array are not big enough. So if one is too small, it will
* reallocate and rerun the binnind algorithm or the neighborlist construction.
*/
void neigh_build(System &s) {
/* Binning of atoms */
s.h_resize(0) = 1;
while(s.h_resize(0) > 0) {
s.h_resize(0) = 0;
Kokkos::deep_copy(s.d_resize, s.h_resize);
MemsetZeroFunctor f_zero;
f_zero.ptr = (void*) s.bincount.ptr_on_device();
Kokkos::parallel_for(s.mbins, f_zero);
execution_space::fence();
BinningFunctor f(s);
Kokkos::parallel_for(s.natoms, f);
execution_space::fence();
/* Check if bins was large enough, if nor reallocated and rerun */
deep_copy(s.h_resize, s.d_resize);
if(s.h_resize(0)) {
int atoms_per_bin = s.h_resize(0)+2;
s.bins = t_int_2d("bins", s.mbins, atoms_per_bin);
}
}
/* Neighborlist construction */
s.h_resize(0) = 1;
while(s.h_resize(0)) {
s.h_resize(0) = 0;
Kokkos::deep_copy(s.d_resize, s.h_resize);
BuildFunctor f(s);
Kokkos::parallel_for(s.nlocal, f);
execution_space::fence();
/* Check if neighbors was large enough, if nor reallocated and rerun */
deep_copy(s.h_resize, s.d_resize);
if(s.h_resize(0)) {
int maxneighs = s.h_resize(0) * 1.2;
s.neighbors = t_neighbors("neighbors", s.natoms, maxneighs);
}
}
}
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