Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86901897
pair_line_lj_omp.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Oct 9, 07:32
Size
9 KB
Mime Type
text/x-c++
Expires
Fri, Oct 11, 07:32 (2 d)
Engine
blob
Format
Raw Data
Handle
21501275
Attached To
rLAMMPS lammps
pair_line_lj_omp.cpp
View Options
/* ----------------------------------------------------------------------
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 "math.h"
#include "pair_line_lj_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include <string.h>
#include "suffix.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairLineLJOMP::PairLineLJOMP(LAMMPS *lmp) :
PairLineLJ(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairLineLJOMP::compute(int eflag, int vflag)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = vflag_fdotr = 0;
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = list->inum;
const int * const line = atom->line;
const int * const type = atom->type;
// grow discrete list if necessary and initialize
if (nall > nmax) {
nmax = nall;
memory->destroy(dnum);
memory->destroy(dfirst);
memory->create(dnum,nall,"pair:dnum");
memory->create(dfirst,nall,"pair:dfirst");
}
memset(dnum,0,nall*sizeof(int));
ndiscrete = 0;
// need to discretize the system ahead of time
// until we find a good way to multi-thread it.
for (int i = 0; i < nall; ++i)
if (line[i] >= 0)
if (dnum[i] == 0)
discretize(i,sigma[type[i]][type[i]]);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
else eval<0,0,0>(ifrom, ito, thr);
}
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void PairLineLJOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
int ni,nj,npi,npj,ifirst,jfirst;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,term1,term2,sig,sig3,forcelj;
double xi[2],xj[2],fi[2],fj[2],dxi,dxj,dyi,dyj,ti,tj;
int *ilist,*jlist,*numneigh,**firstneigh;
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
double * const * const torque = thr->get_torque();
const int * const line = atom->line;
const int * const type = atom->type;
const int nlocal = atom->nlocal;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq >= cutsq[itype][jtype]) continue;
// line/line interactions = NxN particles
evdwl = 0.0;
if (line[i] >= 0 && line[j] >= 0) {
npi = dnum[i];
ifirst = dfirst[i];
npj = dnum[j];
jfirst = dfirst[j];
fi[0] = fi[1] = fj[0] = fj[1] = ti = tj = 0.0;
for (ni = 0; ni < npi; ni++) {
dxi = discrete[ifirst+ni].dx;
dyi = discrete[ifirst+ni].dy;
for (nj = 0; nj < npj; nj++) {
dxj = discrete[jfirst+nj].dx;
dyj = discrete[jfirst+nj].dy;
xi[0] = x[i][0] + dxi;
xi[1] = x[i][1] + dyi;
xj[0] = x[j][0] + dxj;
xj[1] = x[j][1] + dyj;
delx = xi[0] - xj[0];
dely = xi[1] - xj[1];
rsq = delx*delx + dely*dely;
sig = 0.5 * (discrete[ifirst+ni].sigma+discrete[jfirst+nj].sigma);
sig3 = sig*sig*sig;
term2 = 24.0*epsilon[itype][jtype] * sig3*sig3;
term1 = 2.0 * term2 * sig3*sig3;
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (term1*r6inv - term2);
fpair = forcelj*r2inv;
if (EFLAG) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0);
fi[0] += delx*fpair;
fi[1] += dely*fpair;
ti += fpair*(dxi*dely - dyi*delx);
if (NEWTON_PAIR || j < nlocal) {
fj[0] -= delx*fpair;
fj[1] -= dely*fpair;
tj += fpair*(dxj*dely - dyj*delx);
}
}
}
f[i][0] += fi[0];
f[i][1] += fi[1];
f[j][0] += fj[0];
f[j][1] += fj[1];
torque[i][2] += ti;
torque[j][2] += tj;
// line/particle interaction = Nx1 particles
// convert line into Np particles based on sigma and line length
} else if (line[i] >= 0) {
npi = dnum[i];
ifirst = dfirst[i];
fi[0] = fi[1] = fj[0] = fj[1] = ti = tj = 0.0;
for (ni = 0; ni < npi; ni++) {
dxi = discrete[ifirst+ni].dx;
dyi = discrete[ifirst+ni].dy;
xi[0] = x[i][0] + dxi;
xi[1] = x[i][1] + dyi;
xj[0] = x[j][0];
xj[1] = x[j][1];
delx = xi[0] - xj[0];
dely = xi[1] - xj[1];
rsq = delx*delx + dely*dely;
sig = 0.5 * (discrete[ifirst+ni].sigma+sigma[jtype][jtype]);
sig3 = sig*sig*sig;
term2 = 24.0*epsilon[itype][jtype] * sig3*sig3;
term1 = 2.0 * term2 * sig3*sig3;
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (term1*r6inv - term2);
fpair = forcelj*r2inv;
if (EFLAG) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0);
fi[0] += delx*fpair;
fi[1] += dely*fpair;
ti += fpair*(dxi*dely - dyi*delx);
if (NEWTON_PAIR || j < nlocal) {
fj[0] -= delx*fpair;
fj[1] -= dely*fpair;
tj += fpair*(dxj*dely - dyj*delx);
}
}
f[i][0] += fi[0];
f[i][1] += fi[1];
f[j][0] += fj[0];
f[j][1] += fj[1];
torque[i][2] += ti;
torque[j][2] += tj;
// particle/line interaction = Nx1 particles
// convert line into Np particles based on sigma and line length
} else if (line[j] >= 0) {
npj = dnum[j];
jfirst = dfirst[j];
fi[0] = fi[1] = fj[0] = fj[1] = ti = tj = 0.0;
for (nj = 0; nj < npj; nj++) {
dxj = discrete[jfirst+nj].dx;
dyj = discrete[jfirst+nj].dy;
xi[0] = x[i][0];
xi[1] = x[i][1];
xj[0] = x[j][0] + dxj;
xj[1] = x[j][1] + dyj;
delx = xi[0] - xj[0];
dely = xi[1] - xj[1];
rsq = delx*delx + dely*dely;
sig = 0.5 * (sigma[itype][itype]+discrete[jfirst+nj].sigma);
sig3 = sig*sig*sig;
term2 = 24.0*epsilon[itype][jtype] * sig3*sig3;
term1 = 2.0 * term2 * sig3*sig3;
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (term1*r6inv - term2);
fpair = forcelj*r2inv;
if (EFLAG) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0);
fi[0] += delx*fpair;
fi[1] += dely*fpair;
ti += fpair*(dxi*dely - dyi*delx);
if (NEWTON_PAIR || j < nlocal) {
fj[0] -= delx*fpair;
fj[1] -= dely*fpair;
tj -= fpair*(dxj*dely - dyj*delx);
}
}
f[i][0] += fi[0];
f[i][1] += fi[1];
f[j][0] += fj[0];
f[j][1] += fj[1];
torque[i][2] += ti;
torque[j][2] += tj;
// particle/particle interaction = 1x1 particles
} else {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = forcelj*r2inv;
if (EFLAG)
evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (NEWTON_PAIR || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
}
if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
evdwl,0.0,fpair,delx,dely,delz,thr);
}
}
}
/* ---------------------------------------------------------------------- */
double PairLineLJOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLineLJ::memory_usage();
return bytes;
}
Event Timeline
Log In to Comment