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lammps/src/USER-OMP/msm_omp.cpp
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msm_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 authors: Axel Kohlmeyer (Temple U), Stan Moore (SNL)
------------------------------------------------------------------------- */
#include "msm_omp.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "math_const.h"
#include <string.h>
#if defined(_OPENMP)
#include <omp.h>
#endif
#include "suffix.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
MSMOMP::MSMOMP(LAMMPS *lmp, int narg, char **arg) :
MSM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
{
triclinic_support = 0;
suffix_flag |= Suffix::OMP;
}
/* ----------------------------------------------------------------------
run the regular toplevel compute method from plain PPPPM
which will have individual methods replaced by our threaded
versions and then call the obligatory force reduction.
------------------------------------------------------------------------- */
void MSMOMP::compute(int eflag, int vflag)
{
if (scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' "
"with kspace_style msm/omp");
MSM::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);
thr->timer(Timer::START);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
/* ----------------------------------------------------------------------
MSM direct part procedure for intermediate grid levels
------------------------------------------------------------------------- */
void MSMOMP::direct(int n)
{
// zero out electric potential
memset(&(egrid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
// zero out virial
if (vflag_atom) {
memset(&(v0grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v1grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v2grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v3grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v4grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v5grid[n][nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
}
if (eflag_global) {
if (vflag_global) {
if (vflag_atom)
direct_eval<1,1,1>(n);
else
direct_eval<1,1,0>(n);
} else {
if (vflag_atom)
direct_eval<1,0,1>(n);
else
direct_eval<1,0,0>(n);
}
} else { // !eflag_global
if (vflag_global) {
if (vflag_atom)
direct_eval<0,1,1>(n);
else
direct_eval<0,1,0>(n);
} else {
if (vflag_atom)
direct_eval<0,0,1>(n);
else
direct_eval<0,0,0>(n);
}
}
if (vflag_atom)
direct_peratom<1>(n);
else
direct_peratom<0>(n);
}
template <int EFLAG_GLOBAL, int VFLAG_GLOBAL, int VFLAG_ATOM>
void MSMOMP::direct_eval(const int nn)
{
const double * _noalias const * _noalias const * _noalias const qgridn = qgrid[nn];
const double * _noalias const g_directn = g_direct[nn];
const double * _noalias const v0_directn = v0_direct[nn];
const double * _noalias const v1_directn = v1_direct[nn];
const double * _noalias const v2_directn = v2_direct[nn];
const double * _noalias const v3_directn = v3_direct[nn];
const double * _noalias const v4_directn = v4_direct[nn];
const double * _noalias const v5_directn = v5_direct[nn];
double v0,v1,v2,v3,v4,v5,emsm;
v0 = v1 = v2 = v3 = v4 = v5 = emsm = 0.0;
const int alphan = alpha[nn];
const int betaxn = betax[nn];
const int betayn = betay[nn];
const int betazn = betaz[nn];
const int nx = nxhi_direct - nxlo_direct + 1;
const int ny = nyhi_direct - nylo_direct + 1;
// merge three outer loops into one for better threading
const int nzlo_inn = nzlo_in[nn];
const int nylo_inn = nylo_in[nn];
const int nxlo_inn = nxlo_in[nn];
const int numz = nzhi_in[nn] - nzlo_inn + 1;
const int numy = nyhi_in[nn] - nylo_inn + 1;
const int numx = nxhi_in[nn] - nxlo_inn + 1;
const int inum = numz*numy*numx;
const int zper = domain->zperiodic;
const int yper = domain->yperiodic;
const int xper = domain->xperiodic;
const int n=nn;
#if defined(_OPENMP)
#pragma omp parallel default(none) reduction(+:v0,v1,v2,v3,v4,v5,emsm)
#endif
{
double esum,v0sum,v1sum,v2sum,v3sum,v4sum,v5sum;
int i,ifrom,ito,tid,icx,icy,icz,ix,iy,iz,k;
loop_setup_thr(ifrom, ito, tid, inum, comm->nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
for (i = ifrom; i < ito; ++i) {
// infer outer loop indices icx, icy, icz from master loop index i
icz = i/(numy*numx);
icy = (i - icz*numy*numx) / numx;
icx = i - icz*numy*numx - icy*numx;
icz += nzlo_inn;
icy += nylo_inn;
icx += nxlo_inn;
const int kmax = zper ? nzhi_direct : MIN(nzhi_direct,betazn - icz);
const int jmin = yper ? nylo_direct : MAX(nylo_direct,alphan - icy);
const int jmax = yper ? nyhi_direct : MIN(nyhi_direct,betayn - icy);
const int imin = xper ? nxlo_direct : MAX(nxlo_direct,alphan - icx);
const int imax = xper ? nxhi_direct : MIN(nxhi_direct,betaxn - icx);
esum = 0.0;
if (VFLAG_GLOBAL || VFLAG_ATOM)
v0sum = v1sum = v2sum = v3sum = v4sum = v5sum = 0.0;
// use hemisphere to avoid double computation of pair-wise
// interactions in direct sum (no computations in -z direction)
for (iz = 1; iz <= kmax; iz++) {
const int kk = icz+iz;
const int zk = (iz + nzhi_direct)*ny;
for (iy = jmin; iy <= jmax; iy++) {
const int jj = icy+iy;
const int zyk = (zk + iy + nyhi_direct)*nx;
const double * _noalias const qgridnkj = &qgridn[kk][jj][icx];
for (ix = imin; ix <= imax; ix++) {
const double qtmp2 = qgridnkj[ix];
k = zyk + ix + nxhi_direct;
const double gtmp = g_directn[k];
esum += gtmp * qtmp2;
if (VFLAG_GLOBAL || VFLAG_ATOM) {
v0sum += v0_directn[k] * qtmp2;
v1sum += v1_directn[k] * qtmp2;
v2sum += v2_directn[k] * qtmp2;
v3sum += v3_directn[k] * qtmp2;
v4sum += v4_directn[k] * qtmp2;
v5sum += v5_directn[k] * qtmp2;
}
}
}
}
// iz=0
const int zk = nzhi_direct*ny;
for (iy = 1; iy <= jmax; iy++) {
const int jj = icy+iy;
const int zyk = (zk + iy + nyhi_direct)*nx;
const double * _noalias const qgridnkj = &qgridn[icz][jj][icx];
for (ix = imin; ix <= imax; ix++) {
const double qtmp2 = qgridnkj[ix];
k = zyk + ix + nxhi_direct;
const double gtmp = g_directn[k];
esum += gtmp * qtmp2;
if (VFLAG_GLOBAL || VFLAG_ATOM) {
v0sum += v0_directn[k] * qtmp2;
v1sum += v1_directn[k] * qtmp2;
v2sum += v2_directn[k] * qtmp2;
v3sum += v3_directn[k] * qtmp2;
v4sum += v4_directn[k] * qtmp2;
v5sum += v5_directn[k] * qtmp2;
}
}
}
// iz=0, iy=0
const int zyk = (zk + nyhi_direct)*nx;
const double * _noalias const qgridnkj = &qgridn[icz][icy][icx];
for (ix = 1; ix <= imax; ix++) {
const double qtmp2 = qgridnkj[ix];
k = zyk + ix + nxhi_direct;
const double gtmp = g_directn[k];
esum += gtmp * qtmp2;
if (VFLAG_GLOBAL || VFLAG_ATOM) {
v0sum += v0_directn[k] * qtmp2;
v1sum += v1_directn[k] * qtmp2;
v2sum += v2_directn[k] * qtmp2;
v3sum += v3_directn[k] * qtmp2;
v4sum += v4_directn[k] * qtmp2;
v5sum += v5_directn[k] * qtmp2;
}
}
// iz=0, iy=0, ix=0
const double qtmp2 = qgridnkj[0];
k = zyk + nxhi_direct;
const double gtmp = g_directn[k];
esum += 0.5 * gtmp * qtmp2;
// virial is zero for iz=0, iy=0, ix=0
// accumulate per-atom energy/virial
egrid[n][icz][icy][icx] = esum;
if (VFLAG_ATOM) {
v0grid[n][icz][icy][icx] = v0sum;
v1grid[n][icz][icy][icx] = v1sum;
v2grid[n][icz][icy][icx] = v2sum;
v3grid[n][icz][icy][icx] = v3sum;
v4grid[n][icz][icy][icx] = v4sum;
v5grid[n][icz][icy][icx] = v5sum;
}
if (EFLAG_GLOBAL || VFLAG_GLOBAL) {
const double qtmp3 = qgridn[icz][icy][icx];
if (EFLAG_GLOBAL) emsm += 2.0 * esum * qtmp3;
if (VFLAG_GLOBAL) {
v0 += 2.0 * v0sum * qtmp3;
v1 += 2.0 * v1sum * qtmp3;
v2 += 2.0 * v2sum * qtmp3;
v3 += 2.0 * v3sum * qtmp3;
v4 += 2.0 * v4sum * qtmp3;
v5 += 2.0 * v5sum * qtmp3;
}
}
}
thr->timer(Timer::KSPACE);
} // end of omp parallel region
if (EFLAG_GLOBAL || VFLAG_GLOBAL) {
if (EFLAG_GLOBAL) energy += emsm;
if (VFLAG_GLOBAL) {
virial[0] += v0;
virial[1] += v1;
virial[2] += v2;
virial[3] += v3;
virial[4] += v4;
virial[5] += v5;
}
}
}
template <int VFLAG_ATOM>
void MSMOMP::direct_peratom(const int nn)
{
double * _noalias const * _noalias const * _noalias const egridn = egrid[nn];
double * _noalias const * _noalias const * _noalias const v0gridn = v0grid[nn];
double * _noalias const * _noalias const * _noalias const v1gridn = v1grid[nn];
double * _noalias const * _noalias const * _noalias const v2gridn = v2grid[nn];
double * _noalias const * _noalias const * _noalias const v3gridn = v3grid[nn];
double * _noalias const * _noalias const * _noalias const v4gridn = v4grid[nn];
double * _noalias const * _noalias const * _noalias const v5gridn = v5grid[nn];
const double * _noalias const * _noalias const * _noalias const qgridn = qgrid[nn];
const double * _noalias const g_directn = g_direct[nn];
const double * _noalias const v0_directn = v0_direct[nn];
const double * _noalias const v1_directn = v1_direct[nn];
const double * _noalias const v2_directn = v2_direct[nn];
const double * _noalias const v3_directn = v3_direct[nn];
const double * _noalias const v4_directn = v4_direct[nn];
const double * _noalias const v5_directn = v5_direct[nn];
const int alphan = alpha[nn];
const int betaxn = betax[nn];
const int betayn = betay[nn];
const int betazn = betaz[nn];
const int nx = nxhi_direct - nxlo_direct + 1;
const int ny = nyhi_direct - nylo_direct + 1;
// merge three outer loops into one
const int nzlo_inn = nzlo_in[nn];
const int nylo_inn = nylo_in[nn];
const int nxlo_inn = nxlo_in[nn];
const int numz = nzhi_in[nn] - nzlo_inn + 1;
const int numy = nyhi_in[nn] - nylo_inn + 1;
const int numx = nxhi_in[nn] - nxlo_inn + 1;
const int inum = numz*numy*numx;
const int zper = domain->zperiodic;
const int yper = domain->yperiodic;
const int xper = domain->xperiodic;
int i,icx,icy,icz,ix,iy,iz,k;
for (i = 0; i < inum; ++i) {
// infer outer loop indices icx, icy, icz from master loop index i
icz = i/(numy*numx);
icy = (i - icz*numy*numx) / numx;
icx = i - icz*numy*numx - icy*numx;
icz += nzlo_inn;
icy += nylo_inn;
icx += nxlo_inn;
const int kmax = zper ? nzhi_direct : MIN(nzhi_direct,betazn - icz);
const int jmin = yper ? nylo_direct : MAX(nylo_direct,alphan - icy);
const int jmax = yper ? nyhi_direct : MIN(nyhi_direct,betayn - icy);
const int imin = xper ? nxlo_direct : MAX(nxlo_direct,alphan - icx);
const int imax = xper ? nxhi_direct : MIN(nxhi_direct,betaxn - icx);
const double qtmp = qgridn[icz][icy][icx]; // charge on center grid point
// use hemisphere to avoid double computation of pair-wise
// interactions in direct sum (no computations in -z direction)
for (iz = 1; iz <= kmax; iz++) {
const int kk = icz+iz;
const int zk = (iz + nzhi_direct)*ny;
for (iy = jmin; iy <= jmax; iy++) {
const int jj = icy+iy;
const int zyk = (zk + iy + nyhi_direct)*nx;
double * _noalias const egridnkj = &egridn[kk][jj][icx];
for (ix = imin; ix <= imax; ix++) {
k = zyk + ix + nxhi_direct;
const int ii = icx+ix;
const double gtmp = g_directn[k];
egridnkj[ix] += gtmp * qtmp;
if (VFLAG_ATOM) {
v0gridn[kk][jj][ii] += v0_directn[k] * qtmp;
v1gridn[kk][jj][ii] += v1_directn[k] * qtmp;
v2gridn[kk][jj][ii] += v2_directn[k] * qtmp;
v3gridn[kk][jj][ii] += v3_directn[k] * qtmp;
v4gridn[kk][jj][ii] += v4_directn[k] * qtmp;
v5gridn[kk][jj][ii] += v5_directn[k] * qtmp;
}
}
}
}
// iz=0
const int zk = nzhi_direct*ny;
for (iy = 1; iy <= jmax; iy++) {
const int jj = icy+iy;
const int zyk = (zk + iy + nyhi_direct)*nx;
double * _noalias const egridnkj = &egridn[icz][jj][icx];
for (ix = imin; ix <= imax; ix++) {
k = zyk + ix + nxhi_direct;
const int ii = icx+ix;
const double gtmp = g_directn[k];
egridnkj[ix] += gtmp * qtmp;
if (VFLAG_ATOM) {
v0gridn[icz][jj][ii] += v0_directn[k] * qtmp;
v1gridn[icz][jj][ii] += v1_directn[k] * qtmp;
v2gridn[icz][jj][ii] += v2_directn[k] * qtmp;
v3gridn[icz][jj][ii] += v3_directn[k] * qtmp;
v4gridn[icz][jj][ii] += v4_directn[k] * qtmp;
v5gridn[icz][jj][ii] += v5_directn[k] * qtmp;
}
}
}
// iz=0, iy=0
const int zyk = (zk + nyhi_direct)*nx;
double * _noalias const egridnkj = &egridn[icz][icy][icx];
for (ix = 1; ix <= imax; ix++) {
k = zyk + ix + nxhi_direct;
const int ii = icx+ix;
const double gtmp = g_directn[k];
egridnkj[ix] += gtmp * qtmp;
if (VFLAG_ATOM) {
v0gridn[icz][icy][ii] += v0_directn[k] * qtmp;
v1gridn[icz][icy][ii] += v1_directn[k] * qtmp;
v2gridn[icz][icy][ii] += v2_directn[k] * qtmp;
v3gridn[icz][icy][ii] += v3_directn[k] * qtmp;
v4gridn[icz][icy][ii] += v4_directn[k] * qtmp;
v5gridn[icz][icy][ii] += v5_directn[k] * qtmp;
}
}
// iz=0, iy=0, ix=0
k = zyk + nxhi_direct;
const double gtmp = g_directn[k];
egridnkj[0] += 0.5 * gtmp * qtmp;
// virial is zero for iz=0, iy=0, ix=0
}
}
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