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lammps/src/USER-OMP/pppm_disp_tip4p_omp.cpp
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pppm_disp_tip4p_omp.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: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "pppm_disp_tip4p_omp.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "fix_omp.h"
#include "force.h"
#include "memory.h"
#include "math_const.h"
#include "math_special.h"
#include <string.h>
#include <math.h>
#include "suffix.h"
using namespace LAMMPS_NS;
using namespace MathConst;
using namespace MathSpecial;
#ifdef FFT_SINGLE
#define ZEROF 0.0f
#else
#define ZEROF 0.0
#endif
#define OFFSET 16384
/* ---------------------------------------------------------------------- */
PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
PPPMDispTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
{
triclinic_support = 0;
tip4pflag = 1;
suffix_flag |= Suffix::OMP;
}
/* ---------------------------------------------------------------------- */
PPPMDispTIP4POMP::~PPPMDispTIP4POMP()
{
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
const int tid = omp_get_thread_num();
#else
const int tid = 0;
#endif
if (function[0]) {
ThrData * thr = fix->get_thr(tid);
thr->init_pppm(-order,memory);
}
if (function[1] + function[2]) {
ThrData * thr = fix->get_thr(tid);
thr->init_pppm_disp(-order_6,memory);
}
}
}
/* ----------------------------------------------------------------------
allocate memory that depends on # of K-vectors and order
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::allocate()
{
PPPMDispTIP4P::allocate();
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
const int tid = omp_get_thread_num();
#else
const int tid = 0;
#endif
if (function[0]) {
ThrData *thr = fix->get_thr(tid);
thr->init_pppm(order,memory);
}
if (function[1] + function[2]) {
ThrData * thr = fix->get_thr(tid);
thr->init_pppm_disp(order_6,memory);
}
}
}
/* ----------------------------------------------------------------------
Compute the modified (hockney-eastwood) coulomb green function
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::compute_gf()
{
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
double *prd;
if (triclinic == 0) prd = domain->prd;
else prd = domain->prd_lamda;
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
double unitkx = (2.0*MY_PI/xprd);
double unitky = (2.0*MY_PI/yprd);
double unitkz = (2.0*MY_PI/zprd_slab);
int tid,nn,nnfrom,nnto,k,l,m;
int kper,lper,mper;
double snx,sny,snz,snx2,sny2,snz2;
double sqk;
double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
double numerator,denominator;
const int nnx = nxhi_fft-nxlo_fft+1;
const int nny = nyhi_fft-nylo_fft+1;
loop_setup_thr(nnfrom, nnto, tid, nfft, comm->nthreads);
for (m = nzlo_fft; m <= nzhi_fft; m++) {
mper = m - nz_pppm*(2*m/nz_pppm);
qz = unitkz*mper;
snz = sin(0.5*qz*zprd_slab/nz_pppm);
snz2 = snz*snz;
sz = exp(-0.25*pow(qz/g_ewald,2.0));
wz = 1.0;
argz = 0.5*qz*zprd_slab/nz_pppm;
if (argz != 0.0) wz = pow(sin(argz)/argz,order);
wz *= wz;
for (l = nylo_fft; l <= nyhi_fft; l++) {
lper = l - ny_pppm*(2*l/ny_pppm);
qy = unitky*lper;
sny = sin(0.5*qy*yprd/ny_pppm);
sny2 = sny*sny;
sy = exp(-0.25*pow(qy/g_ewald,2.0));
wy = 1.0;
argy = 0.5*qy*yprd/ny_pppm;
if (argy != 0.0) wy = pow(sin(argy)/argy,order);
wy *= wy;
for (k = nxlo_fft; k <= nxhi_fft; k++) {
/* only compute the part designated to this thread */
nn = k-nxlo_fft + nnx*(l-nylo_fft + nny*(m-nzlo_fft));
if ((nn < nnfrom) || (nn >=nnto)) continue;
kper = k - nx_pppm*(2*k/nx_pppm);
qx = unitkx*kper;
snx = sin(0.5*qx*xprd/nx_pppm);
snx2 = snx*snx;
sx = exp(-0.25*pow(qx/g_ewald,2.0));
wx = 1.0;
argx = 0.5*qx*xprd/nx_pppm;
if (argx != 0.0) wx = pow(sin(argx)/argx,order);
wx *= wx;
sqk = pow(qx,2.0) + pow(qy,2.0) + pow(qz,2.0);
if (sqk != 0.0) {
numerator = 4.0*MY_PI/sqk;
denominator = gf_denom(snx2,sny2,snz2, gf_b, order);
greensfn[nn] = numerator*sx*sy*sz*wx*wy*wz/denominator;
} else greensfn[nn] = 0.0;
}
}
}
}
}
/* ----------------------------------------------------------------------
Compyute the modified (hockney-eastwood) dispersion green function
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::compute_gf_6()
{
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
double *prd;
int k,l,m,nn;
// volume-dependent factors
// adjust z dimension for 2d slab PPPM
// z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
if (triclinic == 0) prd = domain->prd;
else prd = domain->prd_lamda;
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
double unitkx = (2.0*MY_PI/xprd);
double unitky = (2.0*MY_PI/yprd);
double unitkz = (2.0*MY_PI/zprd_slab);
int kper,lper,mper;
double sqk;
double snx,sny,snz,snx2,sny2,snz2;
double argx,argy,argz,wx,wy,wz,sx,sy,sz;
double qx,qy,qz;
double rtsqk, term;
double numerator,denominator;
double inv2ew = 2*g_ewald_6;
inv2ew = 1/inv2ew;
double rtpi = sqrt(MY_PI);
int nnfrom, nnto, tid;
numerator = -MY_PI*rtpi*g_ewald_6*g_ewald_6*g_ewald_6/(3.0);
const int nnx = nxhi_fft_6-nxlo_fft_6+1;
const int nny = nyhi_fft_6-nylo_fft_6+1;
loop_setup_thr(nnfrom, nnto, tid, nfft_6, comm->nthreads);
for (m = nzlo_fft_6; m <= nzhi_fft_6; m++) {
mper = m - nz_pppm_6*(2*m/nz_pppm_6);
qz = unitkz*mper;
snz = sin(0.5*unitkz*mper*zprd_slab/nz_pppm_6);
snz2 = snz*snz;
sz = exp(-qz*qz*inv2ew*inv2ew);
wz = 1.0;
argz = 0.5*qz*zprd_slab/nz_pppm_6;
if (argz != 0.0) wz = pow(sin(argz)/argz,order_6);
wz *= wz;
for (l = nylo_fft_6; l <= nyhi_fft_6; l++) {
lper = l - ny_pppm_6*(2*l/ny_pppm_6);
qy = unitky*lper;
sny = sin(0.5*unitky*lper*yprd/ny_pppm_6);
sny2 = sny*sny;
sy = exp(-qy*qy*inv2ew*inv2ew);
wy = 1.0;
argy = 0.5*qy*yprd/ny_pppm_6;
if (argy != 0.0) wy = pow(sin(argy)/argy,order_6);
wy *= wy;
for (k = nxlo_fft_6; k <= nxhi_fft_6; k++) {
/* only compute the part designated to this thread */
nn = k-nxlo_fft_6 + nnx*(l-nylo_fft_6 + nny*(m-nzlo_fft_6));
if ((nn < nnfrom) || (nn >=nnto)) continue;
kper = k - nx_pppm_6*(2*k/nx_pppm_6);
qx = unitkx*kper;
snx = sin(0.5*unitkx*kper*xprd/nx_pppm_6);
snx2 = snx*snx;
sx = exp(-qx*qx*inv2ew*inv2ew);
wx = 1.0;
argx = 0.5*qx*xprd/nx_pppm_6;
if (argx != 0.0) wx = pow(sin(argx)/argx,order_6);
wx *= wx;
sqk = pow(qx,2.0) + pow(qy,2.0) + pow(qz,2.0);
denominator = gf_denom(snx2,sny2,snz2, gf_b_6, order_6);
rtsqk = sqrt(sqk);
term = (1-2*sqk*inv2ew*inv2ew)*sx*sy*sz +
2*sqk*rtsqk*inv2ew*inv2ew*inv2ew*rtpi*erfc(rtsqk*inv2ew);
greensfn_6[nn] = numerator*term*wx*wy*wz/denominator;
}
}
}
}
}
/* ----------------------------------------------------------------------
run the regular toplevel compute method from plain PPPM
which will have individual methods replaced by our threaded
versions and then call the obligatory force reduction.
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::compute(int eflag, int vflag)
{
PPPMDispTIP4P::compute(eflag,vflag);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
#if defined(_OPENMP)
const int tid = omp_get_thread_num();
#else
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
/* ----------------------------------------------------------------------
find center grid pt for each of my particles
check that full stencil for the particle will fit in my 3d brick
store central grid pt indices in part2grid array
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::particle_map_c(double dxinv, double dyinv,
double dzinv, double sft,
int ** part2grid, int nup,
int nlw, int nxlo_o,
int nylo_o, int nzlo_o,
int nxhi_o, int nyhi_o,
int nzhi_o)
{
// no local atoms => nothing to do
if (atom->nlocal == 0) return;
const int * _noalias const type = atom->type;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
int3_t * _noalias const p2g = (int3_t *) part2grid[0];
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
const int nlocal = atom->nlocal;
const double delxinv = dxinv;
const double delyinv = dyinv;
const double delzinv = dzinv;
const double shift = sft;
const int nupper = nup;
const int nlower = nlw;
const int nxlo_out = nxlo_o;
const int nylo_out = nylo_o;
const int nzlo_out = nzlo_o;
const int nxhi_out = nxhi_o;
const int nyhi_out = nyhi_o;
const int nzhi_out = nzhi_o;
if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
int i, flag = 0;
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static)
#endif
for (i = 0; i < nlocal; i++) {
dbl3_t xM;
int iH1,iH2;
if (type[i] == typeO) {
find_M_thr(i,iH1,iH2,xM);
} else {
xM = x[i];
}
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// current particle coord can be outside global and local box
// add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
const int nx = static_cast<int> ((xM.x-boxlox)*delxinv+shift) - OFFSET;
const int ny = static_cast<int> ((xM.y-boxloy)*delyinv+shift) - OFFSET;
const int nz = static_cast<int> ((xM.z-boxloz)*delzinv+shift) - OFFSET;
p2g[i].a = nx;
p2g[i].b = ny;
p2g[i].t = nz;
// check that entire stencil around nx,ny,nz will fit in my 3d brick
if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
ny+nlower < nylo_out || ny+nupper > nyhi_out ||
nz+nlower < nzlo_out || nz+nupper > nzhi_out)
flag++;
}
int flag_all;
MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM");
}
/* ----------------------------------------------------------------------
find center grid pt for each of my particles
check that full stencil for the particle will fit in my 3d brick
store central grid pt indices in part2grid array
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::particle_map(double dxinv, double dyinv,
double dzinv, double sft,
int ** part2grid, int nup,
int nlw, int nxlo_o,
int nylo_o, int nzlo_o,
int nxhi_o, int nyhi_o,
int nzhi_o)
{
// no local atoms => nothing to do
if (atom->nlocal == 0) return;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
int3_t * _noalias const p2g = (int3_t *) part2grid[0];
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
const int nlocal = atom->nlocal;
const double delxinv = dxinv;
const double delyinv = dyinv;
const double delzinv = dzinv;
const double shift = sft;
const int nupper = nup;
const int nlower = nlw;
const int nxlo_out = nxlo_o;
const int nylo_out = nylo_o;
const int nzlo_out = nzlo_o;
const int nxhi_out = nxhi_o;
const int nyhi_out = nyhi_o;
const int nzhi_out = nzhi_o;
int i, flag = 0;
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static)
#endif
for (i = 0; i < nlocal; i++) {
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// current particle coord can be outside global and local box
// add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
const int nx = static_cast<int> ((x[i].x-boxlox)*delxinv+shift) - OFFSET;
const int ny = static_cast<int> ((x[i].y-boxloy)*delyinv+shift) - OFFSET;
const int nz = static_cast<int> ((x[i].z-boxloz)*delzinv+shift) - OFFSET;
p2g[i].a = nx;
p2g[i].b = ny;
p2g[i].t = nz;
// check that entire stencil around nx,ny,nz will fit in my 3d brick
if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
ny+nlower < nylo_out || ny+nupper > nyhi_out ||
nz+nlower < nzlo_out || nz+nupper > nzhi_out)
flag++;
}
int flag_all;
MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
if (flag_all) error->all(FLERR,"Out of range atoms - cannot compute PPPM");
}
/* ----------------------------------------------------------------------
create discretized "density" on section of global grid due to my particles
density(x,y,z) = charge "density" at grid points of my 3d brick
(nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
in global grid
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::make_rho_c()
{
// clear 3d density array
FFT_SCALAR * _noalias const d = &(density_brick[nzlo_out][nylo_out][nxlo_out]);
memset(d,0,ngrid*sizeof(FFT_SCALAR));
// no local atoms => nothing else to do
const int nlocal = atom->nlocal;
if (nlocal == 0) return;
const int ix = nxhi_out - nxlo_out + 1;
const int iy = nyhi_out - nylo_out + 1;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
const double * _noalias const q = atom->q;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
const int3_t * _noalias const p2g = (int3_t *) part2grid[0];
const int * _noalias const type = atom->type;
dbl3_t xM;
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
// determine range of grid points handled by this thread
int i,jfrom,jto,tid,iH1,iH2;
loop_setup_thr(jfrom,jto,tid,ngrid,comm->nthreads);
// get per thread data
ThrData *thr = fix->get_thr(tid);
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d());
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// loop over all local atoms for all threads
for (i = 0; i < nlocal; i++) {
const int nx = p2g[i].a;
const int ny = p2g[i].b;
const int nz = p2g[i].t;
// pre-screen whether this atom will ever come within
// reach of the data segement this thread is updating.
if ( ((nz+nlower-nzlo_out)*ix*iy >= jto)
|| ((nz+nupper-nzlo_out+1)*ix*iy < jfrom) ) continue;
if (type[i] == typeO) {
find_M_thr(i,iH1,iH2,xM);
} else {
xM = x[i];
}
const FFT_SCALAR dx = nx+shiftone - (xM.x-boxlox)*delxinv;
const FFT_SCALAR dy = ny+shiftone - (xM.y-boxloy)*delyinv;
const FFT_SCALAR dz = nz+shiftone - (xM.z-boxloz)*delzinv;
compute_rho1d_thr(r1d,dx,dy,dz,order,rho_coeff);
const FFT_SCALAR z0 = delvolinv * q[i];
for (int n = nlower; n <= nupper; ++n) {
const int jn = (nz+n-nzlo_out)*ix*iy;
const FFT_SCALAR y0 = z0*r1d[2][n];
for (int m = nlower; m <= nupper; ++m) {
const int jm = jn+(ny+m-nylo_out)*ix;
const FFT_SCALAR x0 = y0*r1d[1][m];
for (int l = nlower; l <= nupper; ++l) {
const int jl = jm+nx+l-nxlo_out;
// make sure each thread only updates
// "his" elements of the density grid
if (jl >= jto) break;
if (jl < jfrom) continue;
d[jl] += x0*r1d[0][l];
}
}
}
}
}
}
/* ----------------------------------------------------------------------
same as above for dispersion interaction with geometric mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::make_rho_g()
{
// clear 3d density array
FFT_SCALAR * _noalias const d = &(density_brick_g[nzlo_out_6][nylo_out_6][nxlo_out_6]);
memset(d,0,ngrid_6*sizeof(FFT_SCALAR));
// no local atoms => nothing else to do
const int nlocal = atom->nlocal;
if (nlocal == 0) return;
const int ix = nxhi_out_6 - nxlo_out_6 + 1;
const int iy = nyhi_out_6 - nylo_out_6 + 1;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
const int3_t * _noalias const p2g = (int3_t *) part2grid_6[0];
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
// determine range of grid points handled by this thread
int i,jfrom,jto,tid;
loop_setup_thr(jfrom,jto,tid,ngrid_6,comm->nthreads);
// get per thread data
ThrData *thr = fix->get_thr(tid);
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// loop over all local atoms for all threads
for (i = 0; i < nlocal; i++) {
const int nx = p2g[i].a;
const int ny = p2g[i].b;
const int nz = p2g[i].t;
// pre-screen whether this atom will ever come within
// reach of the data segement this thread is updating.
if ( ((nz+nlower_6-nzlo_out_6)*ix*iy >= jto)
|| ((nz+nupper_6-nzlo_out_6+1)*ix*iy < jfrom) ) continue;
const FFT_SCALAR dx = nx+shiftone_6 - (x[i].x-boxlox)*delxinv_6;
const FFT_SCALAR dy = ny+shiftone_6 - (x[i].y-boxloy)*delyinv_6;
const FFT_SCALAR dz = nz+shiftone_6 - (x[i].z-boxloz)*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz,order_6,rho_coeff_6);
const int type = atom->type[i];
const double lj = B[type];
const FFT_SCALAR z0 = delvolinv_6 * lj;
for (int n = nlower_6; n <= nupper_6; ++n) {
const int jn = (nz+n-nzlo_out_6)*ix*iy;
const FFT_SCALAR y0 = z0*r1d[2][n];
for (int m = nlower_6; m <= nupper_6; ++m) {
const int jm = jn+(ny+m-nylo_out_6)*ix;
const FFT_SCALAR x0 = y0*r1d[1][m];
for (int l = nlower_6; l <= nupper_6; ++l) {
const int jl = jm+nx+l-nxlo_out_6;
// make sure each thread only updates
// "his" elements of the density grid
if (jl >= jto) break;
if (jl < jfrom) continue;
d[jl] += x0*r1d[0][l];
}
}
}
}
}
}
/* ----------------------------------------------------------------------
same as above for dispersion interaction with arithmetic mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::make_rho_a()
{
// clear 3d density array
FFT_SCALAR * _noalias const d0 = &(density_brick_a0[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d1 = &(density_brick_a1[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d2 = &(density_brick_a2[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d3 = &(density_brick_a3[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d4 = &(density_brick_a4[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d5 = &(density_brick_a5[nzlo_out_6][nylo_out_6][nxlo_out_6]);
FFT_SCALAR * _noalias const d6 = &(density_brick_a6[nzlo_out_6][nylo_out_6][nxlo_out_6]);
memset(d0,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d1,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d2,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d3,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d4,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d5,0,ngrid_6*sizeof(FFT_SCALAR));
memset(d6,0,ngrid_6*sizeof(FFT_SCALAR));
// no local atoms => nothing else to do
const int nlocal = atom->nlocal;
if (nlocal == 0) return;
const int ix = nxhi_out_6 - nxlo_out_6 + 1;
const int iy = nyhi_out_6 - nylo_out_6 + 1;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
const int3_t * _noalias const p2g = (int3_t *) part2grid_6[0];
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
// determine range of grid points handled by this thread
int i,jfrom,jto,tid;
loop_setup_thr(jfrom,jto,tid,ngrid_6,comm->nthreads);
// get per thread data
ThrData *thr = fix->get_thr(tid);
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// loop over all local atoms for all threads
for (i = 0; i < nlocal; i++) {
const int nx = p2g[i].a;
const int ny = p2g[i].b;
const int nz = p2g[i].t;
// pre-screen whether this atom will ever come within
// reach of the data segement this thread is updating.
if ( ((nz+nlower_6-nzlo_out_6)*ix*iy >= jto)
|| ((nz+nupper_6-nzlo_out_6+1)*ix*iy < jfrom) ) continue;
const FFT_SCALAR dx = nx+shiftone_6 - (x[i].x-boxlox)*delxinv_6;
const FFT_SCALAR dy = ny+shiftone_6 - (x[i].y-boxloy)*delyinv_6;
const FFT_SCALAR dz = nz+shiftone_6 - (x[i].z-boxloz)*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz,order_6,rho_coeff_6);
const int type = atom->type[i];
const double lj0 = B[7*type];
const double lj1 = B[7*type+1];
const double lj2 = B[7*type+2];
const double lj3 = B[7*type+3];
const double lj4 = B[7*type+4];
const double lj5 = B[7*type+5];
const double lj6 = B[7*type+6];
const FFT_SCALAR z0 = delvolinv_6;
for (int n = nlower_6; n <= nupper_6; ++n) {
const int jn = (nz+n-nzlo_out_6)*ix*iy;
const FFT_SCALAR y0 = z0*r1d[2][n];
for (int m = nlower_6; m <= nupper_6; ++m) {
const int jm = jn+(ny+m-nylo_out_6)*ix;
const FFT_SCALAR x0 = y0*r1d[1][m];
for (int l = nlower_6; l <= nupper_6; ++l) {
const int jl = jm+nx+l-nxlo_out_6;
// make sure each thread only updates
// "his" elements of the density grid
if (jl >= jto) break;
if (jl < jfrom) continue;
const double w = x0*r1d[0][l];
d0[jl] += w*lj0;
d1[jl] += w*lj1;
d2[jl] += w*lj2;
d3[jl] += w*lj3;
d4[jl] += w*lj4;
d5[jl] += w*lj5;
d6[jl] += w*lj6;
}
}
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get electric field & force on my particles for ik
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_c_ik()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
const double * _noalias const q = atom->q;
const int3_t * _noalias const p2g = (int3_t *) part2grid[0];
const int * _noalias const type = atom->type;
const double qqrd2e = force->qqrd2e;
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
dbl3_t xM;
FFT_SCALAR x0,y0,z0,ekx,eky,ekz;
int i,ifrom,ito,tid,iH1,iH2,l,m,n,mx,my,mz;
loop_setup_thr(ifrom,ito,tid,nlocal,comm->nthreads);
// get per thread data
ThrData *thr = fix->get_thr(tid);
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d());
for (i = ifrom; i < ito; ++i) {
if (type[i] == typeO) {
find_M_thr(i,iH1,iH2,xM);
} else xM = x[i];
const int nx = p2g[i].a;
const int ny = p2g[i].b;
const int nz = p2g[i].t;
const FFT_SCALAR dx = nx+shiftone - (xM.x-boxlox)*delxinv;
const FFT_SCALAR dy = ny+shiftone - (xM.y-boxloy)*delyinv;
const FFT_SCALAR dz = nz+shiftone - (xM.z-boxloz)*delzinv;
compute_rho1d_thr(r1d,dx,dy,dz, order, rho_coeff);
ekx = eky = ekz = ZEROF;
for (n = nlower; n <= nupper; n++) {
mz = n+nz;
z0 = r1d[2][n];
for (m = nlower; m <= nupper; m++) {
my = m+ny;
y0 = z0*r1d[1][m];
for (l = nlower; l <= nupper; l++) {
mx = l+nx;
x0 = y0*r1d[0][l];
ekx -= x0*vdx_brick[mz][my][mx];
eky -= x0*vdy_brick[mz][my][mx];
ekz -= x0*vdz_brick[mz][my][mx];
}
}
}
// convert E-field to force
const double qfactor = qqrd2e * scale * q[i];
if (type[i] != typeO) {
f[i].x += qfactor*ekx;
f[i].y += qfactor*eky;
if (slabflag != 2) f[i].z += qfactor*ekz;
} else {
const double fx = qfactor * ekx;
const double fy = qfactor * eky;
const double fz = qfactor * ekz;
f[i].x += fx*(1 - alpha);
f[i].y += fy*(1 - alpha);
if (slabflag != 2) f[i].z += fz*(1 - alpha);
f[iH1].x += 0.5*alpha*fx;
f[iH1].y += 0.5*alpha*fy;
if (slabflag != 2) f[iH1].z += 0.5*alpha*fz;
f[iH2].x += 0.5*alpha*fx;
f[iH2].y += 0.5*alpha*fy;
if (slabflag != 2) f[iH2].z += 0.5*alpha*fz;
}
}
} // end of parallel region
}
/* ----------------------------------------------------------------------
interpolate from grid to get electric field & force on my particles for ad
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_c_ad()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
const double *prd = (triclinic == 0) ? domain->prd : domain->prd_lamda;
const double hx_inv = nx_pppm/prd[0];
const double hy_inv = ny_pppm/prd[1];
const double hz_inv = nz_pppm/prd[2];
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
const double * _noalias const q = atom->q;
const int3_t * _noalias const p2g = (int3_t *) part2grid[0];
const int * _noalias const type = atom->type;
const double qqrd2e = force->qqrd2e;
const double boxlox = boxlo[0];
const double boxloy = boxlo[1];
const double boxloz = boxlo[2];
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
double s1,s2,s3,sf;
dbl3_t xM;
FFT_SCALAR ekx,eky,ekz;
int i,ifrom,ito,tid,iH1,iH2,l,m,n,mx,my,mz;
loop_setup_thr(ifrom,ito,tid,nlocal,comm->nthreads);
// get per thread data
ThrData *thr = fix->get_thr(tid);
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d());
FFT_SCALAR * const * const d1d = static_cast<FFT_SCALAR **>(thr->get_drho1d());
for (i = ifrom; i < ito; ++i) {
if (type[i] == typeO) {
find_M_thr(i,iH1,iH2,xM);
} else xM = x[i];
const int nx = p2g[i].a;
const int ny = p2g[i].b;
const int nz = p2g[i].t;
const FFT_SCALAR dx = nx+shiftone - (xM.x-boxlox)*delxinv;
const FFT_SCALAR dy = ny+shiftone - (xM.y-boxloy)*delyinv;
const FFT_SCALAR dz = nz+shiftone - (xM.z-boxloz)*delzinv;
compute_rho1d_thr(r1d,dx,dy,dz,order,rho_coeff);
compute_drho1d_thr(d1d,dx,dy,dz,order,drho_coeff);
ekx = eky = ekz = ZEROF;
for (n = nlower; n <= nupper; n++) {
mz = n+nz;
for (m = nlower; m <= nupper; m++) {
my = m+ny;
for (l = nlower; l <= nupper; l++) {
mx = l+nx;
ekx += d1d[0][l]*r1d[1][m]*r1d[2][n]*u_brick[mz][my][mx];
eky += r1d[0][l]*d1d[1][m]*r1d[2][n]*u_brick[mz][my][mx];
ekz += r1d[0][l]*r1d[1][m]*d1d[2][n]*u_brick[mz][my][mx];
}
}
}
ekx *= hx_inv;
eky *= hy_inv;
ekz *= hz_inv;
// convert E-field to force and substract self forces
const double qi = q[i];
const double qfactor = qqrd2e * scale * qi;
s1 = x[i].x*hx_inv;
sf = sf_coeff[0]*sin(MY_2PI*s1);
sf += sf_coeff[1]*sin(MY_4PI*s1);
sf *= 2.0*qi;
const double fx = qfactor*(ekx - sf);
s2 = x[i].y*hy_inv;
sf = sf_coeff[2]*sin(MY_2PI*s2);
sf += sf_coeff[3]*sin(MY_4PI*s2);
sf *= 2.0*qi;
const double fy = qfactor*(eky - sf);
s3 = x[i].z*hz_inv;
sf = sf_coeff[4]*sin(MY_2PI*s3);
sf += sf_coeff[5]*sin(MY_4PI*s3);
sf *= 2.0*qi;
const double fz = qfactor*(ekz - sf);
if (type[i] != typeO) {
f[i].x += fx;
f[i].y += fy;
if (slabflag != 2) f[i].z += fz;
} else {
f[i].x += fx*(1 - alpha);
f[i].y += fy*(1 - alpha);
if (slabflag != 2) f[i].z += fz*(1 - alpha);
f[iH1].x += 0.5*alpha*fx;
f[iH1].y += 0.5*alpha*fy;
if (slabflag != 2) f[iH1].z += 0.5*alpha*fz;
f[iH2].x += 0.5*alpha*fx;
f[iH2].y += 0.5*alpha*fy;
if (slabflag != 2) f[iH2].z += 0.5*alpha*fz;
}
}
} // end of parallel region
}
/* ----------------------------------------------------------------------
interpolate from grid to get dispersion field & force on my particles
for ik scheme and geometric mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_g_ik()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const double * const * const x = atom->x;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
double * const * const f = thr->get_f();
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
int l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0;
FFT_SCALAR ekx,eky,ekz;
int type;
double lj;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (int i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
ekx = eky = ekz = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
z0 = r1d[2][n];
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
y0 = z0*r1d[1][m];
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
x0 = y0*r1d[0][l];
ekx -= x0*vdx_brick_g[mz][my][mx];
eky -= x0*vdy_brick_g[mz][my][mx];
ekz -= x0*vdz_brick_g[mz][my][mx];
}
}
}
// convert E-field to force
type = atom->type[i];
lj = B[type];
f[i][0] += lj*ekx;
f[i][1] += lj*eky;
f[i][2] += lj*ekz;
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get dispersion field & force on my particles
for ad scheme and geometric mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_g_ad()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const double * const * const x = atom->x;
double *prd;
if (triclinic == 0) prd = domain->prd;
else prd = domain->prd_lamda;
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
const double hx_inv = nx_pppm_6/xprd;
const double hy_inv = ny_pppm_6/yprd;
const double hz_inv = nz_pppm_6/zprd_slab;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
double * const * const f = thr->get_f();
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
FFT_SCALAR * const * const dr1d = static_cast<FFT_SCALAR **>(thr->get_drho1d_6());
int l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz;
FFT_SCALAR ekx,eky,ekz;
int type;
double lj;
double sf = 0.0;
double s1,s2,s3;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (int i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
compute_drho1d_thr(dr1d,dx,dy,dz, order_6, drho_coeff_6);
ekx = eky = ekz = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
ekx += dr1d[0][l]*r1d[1][m]*r1d[2][n]*u_brick_g[mz][my][mx];
eky += r1d[0][l]*dr1d[1][m]*r1d[2][n]*u_brick_g[mz][my][mx];
ekz += r1d[0][l]*r1d[1][m]*dr1d[2][n]*u_brick_g[mz][my][mx];
}
}
}
ekx *= hx_inv;
eky *= hy_inv;
ekz *= hz_inv;
// convert E-field to force
type = atom->type[i];
lj = B[type];
s1 = x[i][0]*hx_inv;
s2 = x[i][1]*hy_inv;
s3 = x[i][2]*hz_inv;
sf = sf_coeff_6[0]*sin(2*MY_PI*s1);
sf += sf_coeff_6[1]*sin(4*MY_PI*s1);
sf *= 2*lj*lj;
f[i][0] += ekx*lj - sf;
sf = sf_coeff_6[2]*sin(2*MY_PI*s2);
sf += sf_coeff_6[3]*sin(4*MY_PI*s2);
sf *= 2*lj*lj;
f[i][1] += eky*lj - sf;
sf = sf_coeff_6[4]*sin(2*MY_PI*s3);
sf += sf_coeff_6[5]*sin(4*MY_PI*s3);
sf *= 2*lj*lj;
if (slabflag != 2) f[i][2] += ekz*lj - sf;
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get per-atom energy/virial for dispersion
interaction and geometric mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_g_peratom()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
const double * const * const x = atom->x;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
int l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0;
FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
int type;
double lj;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (int i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
z0 = r1d[2][n];
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
y0 = z0*r1d[1][m];
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
x0 = y0*r1d[0][l];
if (eflag_atom) u += x0*u_brick_g[mz][my][mx];
if (vflag_atom) {
v0 += x0*v0_brick_g[mz][my][mx];
v1 += x0*v1_brick_g[mz][my][mx];
v2 += x0*v2_brick_g[mz][my][mx];
v3 += x0*v3_brick_g[mz][my][mx];
v4 += x0*v4_brick_g[mz][my][mx];
v5 += x0*v5_brick_g[mz][my][mx];
}
}
}
}
type = atom->type[i];
lj = B[type]*0.5;
if (eflag_atom) eatom[i] += u*lj;
if (vflag_atom) {
vatom[i][0] += v0*lj;
vatom[i][1] += v1*lj;
vatom[i][2] += v2*lj;
vatom[i][3] += v3*lj;
vatom[i][4] += v4*lj;
vatom[i][5] += v5*lj;
}
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get dispersion field & force on my particles
for ik scheme and arithmetic mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_a_ik()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const double * const * const x = atom->x;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
double * const * const f = thr->get_f();
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
int l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0;
FFT_SCALAR ekx0, eky0, ekz0, ekx1, eky1, ekz1, ekx2, eky2, ekz2;
FFT_SCALAR ekx3, eky3, ekz3, ekx4, eky4, ekz4, ekx5, eky5, ekz5;
FFT_SCALAR ekx6, eky6, ekz6;
int type;
double lj0,lj1,lj2,lj3,lj4,lj5,lj6;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (int i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
ekx0 = eky0 = ekz0 = ZEROF;
ekx1 = eky1 = ekz1 = ZEROF;
ekx2 = eky2 = ekz2 = ZEROF;
ekx3 = eky3 = ekz3 = ZEROF;
ekx4 = eky4 = ekz4 = ZEROF;
ekx5 = eky5 = ekz5 = ZEROF;
ekx6 = eky6 = ekz6 = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
z0 = r1d[2][n];
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
y0 = z0*r1d[1][m];
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
x0 = y0*r1d[0][l];
ekx0 -= x0*vdx_brick_a0[mz][my][mx];
eky0 -= x0*vdy_brick_a0[mz][my][mx];
ekz0 -= x0*vdz_brick_a0[mz][my][mx];
ekx1 -= x0*vdx_brick_a1[mz][my][mx];
eky1 -= x0*vdy_brick_a1[mz][my][mx];
ekz1 -= x0*vdz_brick_a1[mz][my][mx];
ekx2 -= x0*vdx_brick_a2[mz][my][mx];
eky2 -= x0*vdy_brick_a2[mz][my][mx];
ekz2 -= x0*vdz_brick_a2[mz][my][mx];
ekx3 -= x0*vdx_brick_a3[mz][my][mx];
eky3 -= x0*vdy_brick_a3[mz][my][mx];
ekz3 -= x0*vdz_brick_a3[mz][my][mx];
ekx4 -= x0*vdx_brick_a4[mz][my][mx];
eky4 -= x0*vdy_brick_a4[mz][my][mx];
ekz4 -= x0*vdz_brick_a4[mz][my][mx];
ekx5 -= x0*vdx_brick_a5[mz][my][mx];
eky5 -= x0*vdy_brick_a5[mz][my][mx];
ekz5 -= x0*vdz_brick_a5[mz][my][mx];
ekx6 -= x0*vdx_brick_a6[mz][my][mx];
eky6 -= x0*vdy_brick_a6[mz][my][mx];
ekz6 -= x0*vdz_brick_a6[mz][my][mx];
}
}
}
// convert D-field to force
type = atom->type[i];
lj0 = B[7*type+6];
lj1 = B[7*type+5];
lj2 = B[7*type+4];
lj3 = B[7*type+3];
lj4 = B[7*type+2];
lj5 = B[7*type+1];
lj6 = B[7*type];
f[i][0] += lj0*ekx0 + lj1*ekx1 + lj2*ekx2 + lj3*ekx3 + lj4*ekx4 + lj5*ekx5 + lj6*ekx6;
f[i][1] += lj0*eky0 + lj1*eky1 + lj2*eky2 + lj3*eky3 + lj4*eky4 + lj5*eky5 + lj6*eky6;
f[i][2] += lj0*ekz0 + lj1*ekz1 + lj2*ekz2 + lj3*ekz3 + lj4*ekz4 + lj5*ekz5 + lj6*ekz6;
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get dispersion field & force on my particles
for ad scheme and arithmetic mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_a_ad()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate electric field from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
// ek = 3 components of E-field on particle
const double * const * const x = atom->x;
double *prd;
if (triclinic == 0) prd = domain->prd;
else prd = domain->prd_lamda;
double xprd = prd[0];
double yprd = prd[1];
double zprd = prd[2];
double zprd_slab = zprd*slab_volfactor;
const double hx_inv = nx_pppm_6/xprd;
const double hy_inv = ny_pppm_6/yprd;
const double hz_inv = nz_pppm_6/zprd_slab;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
double * const * const f = thr->get_f();
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
FFT_SCALAR * const * const dr1d = static_cast<FFT_SCALAR **>(thr->get_drho1d_6());
int l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0;
FFT_SCALAR ekx0, eky0, ekz0, ekx1, eky1, ekz1, ekx2, eky2, ekz2;
FFT_SCALAR ekx3, eky3, ekz3, ekx4, eky4, ekz4, ekx5, eky5, ekz5;
FFT_SCALAR ekx6, eky6, ekz6;
int type;
double lj0,lj1,lj2,lj3,lj4,lj5,lj6;
double sf = 0.0;
double s1,s2,s3;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (int i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
compute_drho1d_thr(dr1d,dx,dy,dz, order_6, drho_coeff_6);
ekx0 = eky0 = ekz0 = ZEROF;
ekx1 = eky1 = ekz1 = ZEROF;
ekx2 = eky2 = ekz2 = ZEROF;
ekx3 = eky3 = ekz3 = ZEROF;
ekx4 = eky4 = ekz4 = ZEROF;
ekx5 = eky5 = ekz5 = ZEROF;
ekx6 = eky6 = ekz6 = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
x0 = dr1d[0][l]*r1d[1][m]*r1d[2][n];
y0 = r1d[0][l]*dr1d[1][m]*r1d[2][n];
z0 = r1d[0][l]*r1d[1][m]*dr1d[2][n];
ekx0 += x0*u_brick_a0[mz][my][mx];
eky0 += y0*u_brick_a0[mz][my][mx];
ekz0 += z0*u_brick_a0[mz][my][mx];
ekx1 += x0*u_brick_a1[mz][my][mx];
eky1 += y0*u_brick_a1[mz][my][mx];
ekz1 += z0*u_brick_a1[mz][my][mx];
ekx2 += x0*u_brick_a2[mz][my][mx];
eky2 += y0*u_brick_a2[mz][my][mx];
ekz2 += z0*u_brick_a2[mz][my][mx];
ekx3 += x0*u_brick_a3[mz][my][mx];
eky3 += y0*u_brick_a3[mz][my][mx];
ekz3 += z0*u_brick_a3[mz][my][mx];
ekx4 += x0*u_brick_a4[mz][my][mx];
eky4 += y0*u_brick_a4[mz][my][mx];
ekz4 += z0*u_brick_a4[mz][my][mx];
ekx5 += x0*u_brick_a5[mz][my][mx];
eky5 += y0*u_brick_a5[mz][my][mx];
ekz5 += z0*u_brick_a5[mz][my][mx];
ekx6 += x0*u_brick_a6[mz][my][mx];
eky6 += y0*u_brick_a6[mz][my][mx];
ekz6 += z0*u_brick_a6[mz][my][mx];
}
}
}
ekx0 *= hx_inv;
eky0 *= hy_inv;
ekz0 *= hz_inv;
ekx1 *= hx_inv;
eky1 *= hy_inv;
ekz1 *= hz_inv;
ekx2 *= hx_inv;
eky2 *= hy_inv;
ekz2 *= hz_inv;
ekx3 *= hx_inv;
eky3 *= hy_inv;
ekz3 *= hz_inv;
ekx4 *= hx_inv;
eky4 *= hy_inv;
ekz4 *= hz_inv;
ekx5 *= hx_inv;
eky5 *= hy_inv;
ekz5 *= hz_inv;
ekx6 *= hx_inv;
eky6 *= hy_inv;
ekz6 *= hz_inv;
// convert D-field to force
type = atom->type[i];
lj0 = B[7*type+6];
lj1 = B[7*type+5];
lj2 = B[7*type+4];
lj3 = B[7*type+3];
lj4 = B[7*type+2];
lj5 = B[7*type+1];
lj6 = B[7*type];
s1 = x[i][0]*hx_inv;
s2 = x[i][1]*hy_inv;
s3 = x[i][2]*hz_inv;
sf = sf_coeff_6[0]*sin(2*MY_PI*s1);
sf += sf_coeff_6[1]*sin(4*MY_PI*s1);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
f[i][0] += lj0*ekx0 + lj1*ekx1 + lj2*ekx2 + lj3*ekx3 + lj4*ekx4 + lj5*ekx5 + lj6*ekx6 - sf;
sf = sf_coeff_6[2]*sin(2*MY_PI*s2);
sf += sf_coeff_6[3]*sin(4*MY_PI*s2);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
f[i][1] += lj0*eky0 + lj1*eky1 + lj2*eky2 + lj3*eky3 + lj4*eky4 + lj5*eky5 + lj6*eky6 - sf;
sf = sf_coeff_6[4]*sin(2*MY_PI*s3);
sf += sf_coeff_6[5]*sin(4*MY_PI*s3);
sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
if (slabflag != 2) f[i][2] += lj0*ekz0 + lj1*ekz1 + lj2*ekz2 + lj3*ekz3 + lj4*ekz4 + lj5*ekz5 + lj6*ekz6 - sf;
}
}
}
}
/* ----------------------------------------------------------------------
interpolate from grid to get per-atom energy/virial for dispersion
interaction and arithmetic mixing rule
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::fieldforce_a_peratom()
{
const int nlocal = atom->nlocal;
// no local atoms => nothing to do
if (nlocal == 0) return;
// loop over my charges, interpolate from nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
const double * const * const x = atom->x;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else
const int ifrom = 0;
const int ito = nlocal;
const int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
FFT_SCALAR * const * const r1d = static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
int i,l,m,n,nx,ny,nz,mx,my,mz;
FFT_SCALAR dx,dy,dz,x0,y0,z0;
FFT_SCALAR u0,v00,v10,v20,v30,v40,v50;
FFT_SCALAR u1,v01,v11,v21,v31,v41,v51;
FFT_SCALAR u2,v02,v12,v22,v32,v42,v52;
FFT_SCALAR u3,v03,v13,v23,v33,v43,v53;
FFT_SCALAR u4,v04,v14,v24,v34,v44,v54;
FFT_SCALAR u5,v05,v15,v25,v35,v45,v55;
FFT_SCALAR u6,v06,v16,v26,v36,v46,v56;
int type;
double lj0,lj1,lj2,lj3,lj4,lj5,lj6;
// this if protects against having more threads than local atoms
if (ifrom < nlocal) {
for (i = ifrom; i < ito; i++) {
nx = part2grid_6[i][0];
ny = part2grid_6[i][1];
nz = part2grid_6[i][2];
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d_thr(r1d,dx,dy,dz, order_6, rho_coeff_6);
u0 = v00 = v10 = v20 = v30 = v40 = v50 = ZEROF;
u1 = v01 = v11 = v21 = v31 = v41 = v51 = ZEROF;
u2 = v02 = v12 = v22 = v32 = v42 = v52 = ZEROF;
u3 = v03 = v13 = v23 = v33 = v43 = v53 = ZEROF;
u4 = v04 = v14 = v24 = v34 = v44 = v54 = ZEROF;
u5 = v05 = v15 = v25 = v35 = v45 = v55 = ZEROF;
u6 = v06 = v16 = v26 = v36 = v46 = v56 = ZEROF;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
z0 = r1d[2][n];
for (m = nlower_6; m <= nupper_6; m++) {
my = m+ny;
y0 = z0*r1d[1][m];
for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx;
x0 = y0*r1d[0][l];
if (eflag_atom) {
u0 += x0*u_brick_a0[mz][my][mx];
u1 += x0*u_brick_a1[mz][my][mx];
u2 += x0*u_brick_a2[mz][my][mx];
u3 += x0*u_brick_a3[mz][my][mx];
u4 += x0*u_brick_a4[mz][my][mx];
u5 += x0*u_brick_a5[mz][my][mx];
u6 += x0*u_brick_a6[mz][my][mx];
}
if (vflag_atom) {
v00 += x0*v0_brick_a0[mz][my][mx];
v10 += x0*v1_brick_a0[mz][my][mx];
v20 += x0*v2_brick_a0[mz][my][mx];
v30 += x0*v3_brick_a0[mz][my][mx];
v40 += x0*v4_brick_a0[mz][my][mx];
v50 += x0*v5_brick_a0[mz][my][mx];
v01 += x0*v0_brick_a1[mz][my][mx];
v11 += x0*v1_brick_a1[mz][my][mx];
v21 += x0*v2_brick_a1[mz][my][mx];
v31 += x0*v3_brick_a1[mz][my][mx];
v41 += x0*v4_brick_a1[mz][my][mx];
v51 += x0*v5_brick_a1[mz][my][mx];
v02 += x0*v0_brick_a2[mz][my][mx];
v12 += x0*v1_brick_a2[mz][my][mx];
v22 += x0*v2_brick_a2[mz][my][mx];
v32 += x0*v3_brick_a2[mz][my][mx];
v42 += x0*v4_brick_a2[mz][my][mx];
v52 += x0*v5_brick_a2[mz][my][mx];
v03 += x0*v0_brick_a3[mz][my][mx];
v13 += x0*v1_brick_a3[mz][my][mx];
v23 += x0*v2_brick_a3[mz][my][mx];
v33 += x0*v3_brick_a3[mz][my][mx];
v43 += x0*v4_brick_a3[mz][my][mx];
v53 += x0*v5_brick_a3[mz][my][mx];
v04 += x0*v0_brick_a4[mz][my][mx];
v14 += x0*v1_brick_a4[mz][my][mx];
v24 += x0*v2_brick_a4[mz][my][mx];
v34 += x0*v3_brick_a4[mz][my][mx];
v44 += x0*v4_brick_a4[mz][my][mx];
v54 += x0*v5_brick_a4[mz][my][mx];
v05 += x0*v0_brick_a5[mz][my][mx];
v15 += x0*v1_brick_a5[mz][my][mx];
v25 += x0*v2_brick_a5[mz][my][mx];
v35 += x0*v3_brick_a5[mz][my][mx];
v45 += x0*v4_brick_a5[mz][my][mx];
v55 += x0*v5_brick_a5[mz][my][mx];
v06 += x0*v0_brick_a6[mz][my][mx];
v16 += x0*v1_brick_a6[mz][my][mx];
v26 += x0*v2_brick_a6[mz][my][mx];
v36 += x0*v3_brick_a6[mz][my][mx];
v46 += x0*v4_brick_a6[mz][my][mx];
v56 += x0*v5_brick_a6[mz][my][mx];
}
}
}
}
// convert D-field to force
type = atom->type[i];
lj0 = B[7*type+6]*0.5;
lj1 = B[7*type+5]*0.5;
lj2 = B[7*type+4]*0.5;
lj3 = B[7*type+3]*0.5;
lj4 = B[7*type+2]*0.5;
lj5 = B[7*type+1]*0.5;
lj6 = B[7*type]*0.5;
if (eflag_atom)
eatom[i] += u0*lj0 + u1*lj1 + u2*lj2 +
u3*lj3 + u4*lj4 + u5*lj5 + u6*lj6;
if (vflag_atom) {
vatom[i][0] += v00*lj0 + v01*lj1 + v02*lj2 + v03*lj3 +
v04*lj4 + v05*lj5 + v06*lj6;
vatom[i][1] += v10*lj0 + v11*lj1 + v12*lj2 + v13*lj3 +
v14*lj4 + v15*lj5 + v16*lj6;
vatom[i][2] += v20*lj0 + v21*lj1 + v22*lj2 + v23*lj3 +
v24*lj4 + v25*lj5 + v26*lj6;
vatom[i][3] += v30*lj0 + v31*lj1 + v32*lj2 + v33*lj3 +
v34*lj4 + v35*lj5 + v36*lj6;
vatom[i][4] += v40*lj0 + v41*lj1 + v42*lj2 + v43*lj3 +
v44*lj4 + v45*lj5 + v46*lj6;
vatom[i][5] += v50*lj0 + v51*lj1 + v52*lj2 + v53*lj3 +
v54*lj4 + v55*lj5 + v56*lj6;
}
}
}
}
}
/* ----------------------------------------------------------------------
charge assignment into rho1d
dx,dy,dz = distance of particle from "lower left" grid point
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::compute_rho1d_thr(FFT_SCALAR * const * const r1d, const FFT_SCALAR &dx,
const FFT_SCALAR &dy, const FFT_SCALAR &dz,
const int ord, FFT_SCALAR * const * const rho_c)
{
int k,l;
FFT_SCALAR r1,r2,r3;
for (k = (1-ord)/2; k <= ord/2; k++) {
r1 = r2 = r3 = ZEROF;
for (l = ord-1; l >= 0; l--) {
r1 = rho_c[l][k] + r1*dx;
r2 = rho_c[l][k] + r2*dy;
r3 = rho_c[l][k] + r3*dz;
}
r1d[0][k] = r1;
r1d[1][k] = r2;
r1d[2][k] = r3;
}
}
/* ----------------------------------------------------------------------
charge assignment into drho1d
dx,dy,dz = distance of particle from "lower left" grid point
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::compute_drho1d_thr(FFT_SCALAR * const * const dr1d, const FFT_SCALAR &dx,
const FFT_SCALAR &dy, const FFT_SCALAR &dz,
const int ord, FFT_SCALAR * const * const drho_c)
{
int k,l;
FFT_SCALAR r1,r2,r3;
for (k = (1-ord)/2; k <= ord/2; k++) {
r1 = r2 = r3 = ZEROF;
for (l = ord-2; l >= 0; l--) {
r1 = drho_c[l][k] + r1*dx;
r2 = drho_c[l][k] + r2*dy;
r3 = drho_c[l][k] + r3*dz;
}
dr1d[0][k] = r1;
dr1d[1][k] = r2;
dr1d[2][k] = r3;
}
}
/* ----------------------------------------------------------------------
find 2 H atoms bonded to O atom i
compute position xM of fictitious charge site for O atom
also return local indices iH1,iH2 of H atoms
------------------------------------------------------------------------- */
void PPPMDispTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
{
iH1 = atom->map(atom->tag[i] + 1);
iH2 = atom->map(atom->tag[i] + 2);
if (iH1 == -1 || iH2 == -1) error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to index of closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
double delx1 = x[iH1].x - x[i].x;
double dely1 = x[iH1].y - x[i].y;
double delz1 = x[iH1].z - x[i].z;
double delx2 = x[iH2].x - x[i].x;
double dely2 = x[iH2].y - x[i].y;
double delz2 = x[iH2].z - x[i].z;
xM.x = x[i].x + alpha * 0.5 * (delx1 + delx2);
xM.y = x[i].y + alpha * 0.5 * (dely1 + dely2);
xM.z = x[i].z + alpha * 0.5 * (delz1 + delz2);
}
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