257 lines
6.6 KiB
C++
257 lines
6.6 KiB
C++
// clang-format off
|
|
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "improper_umbrella_omp.h"
|
|
|
|
#include "atom.h"
|
|
#include "comm.h"
|
|
#include "force.h"
|
|
#include "neighbor.h"
|
|
|
|
#include <cmath>
|
|
|
|
#include "omp_compat.h"
|
|
#include "suffix.h"
|
|
using namespace LAMMPS_NS;
|
|
|
|
static constexpr double TOLERANCE = 0.05;
|
|
static constexpr double SMALL = 0.001;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ImproperUmbrellaOMP::ImproperUmbrellaOMP(class LAMMPS *lmp)
|
|
: ImproperUmbrella(lmp), ThrOMP(lmp,THR_IMPROPER)
|
|
{
|
|
suffix_flag |= Suffix::OMP;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ImproperUmbrellaOMP::compute(int eflag, int vflag)
|
|
{
|
|
ev_init(eflag,vflag);
|
|
|
|
const int nall = atom->nlocal + atom->nghost;
|
|
const int nthreads = comm->nthreads;
|
|
const int inum = neighbor->nimproperlist;
|
|
|
|
#if defined(_OPENMP)
|
|
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
|
|
#endif
|
|
{
|
|
int ifrom, ito, tid;
|
|
|
|
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
|
|
ThrData *thr = fix->get_thr(tid);
|
|
thr->timer(Timer::START);
|
|
ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);
|
|
|
|
if (inum > 0) {
|
|
if (evflag) {
|
|
if (eflag) {
|
|
if (force->newton_bond) eval<1,1,1>(ifrom, ito, thr);
|
|
else eval<1,1,0>(ifrom, ito, thr);
|
|
} else {
|
|
if (force->newton_bond) eval<1,0,1>(ifrom, ito, thr);
|
|
else eval<1,0,0>(ifrom, ito, thr);
|
|
}
|
|
} else {
|
|
if (force->newton_bond) eval<0,0,1>(ifrom, ito, thr);
|
|
else eval<0,0,0>(ifrom, ito, thr);
|
|
}
|
|
}
|
|
thr->timer(Timer::BOND);
|
|
reduce_thr(this, eflag, vflag, thr);
|
|
} // end of omp parallel region
|
|
}
|
|
|
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
|
void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
|
|
{
|
|
int i1,i2,i3,i4,n,type;
|
|
double eimproper,f1[3],f2[3],f3[3],f4[3];
|
|
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
|
|
double domega,c,a,s,projhfg,dhax,dhay,dhaz,dahx,dahy,dahz,cotphi;
|
|
double ax,ay,az,ra2,rh2,ra,rh,rar,rhr,arx,ary,arz,hrx,hry,hrz;
|
|
|
|
eimproper = 0.0;
|
|
|
|
const auto * _noalias const x = (dbl3_t *) atom->x[0];
|
|
auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
|
|
const int5_t * _noalias const improperlist = (int5_t *) neighbor->improperlist[0];
|
|
const int nlocal = atom->nlocal;
|
|
|
|
for (n = nfrom; n < nto; n++) {
|
|
i1 = improperlist[n].a;
|
|
i2 = improperlist[n].b;
|
|
i3 = improperlist[n].c;
|
|
i4 = improperlist[n].d;
|
|
type = improperlist[n].t;
|
|
|
|
// 1st bond
|
|
|
|
vb1x = x[i2].x - x[i1].x;
|
|
vb1y = x[i2].y - x[i1].y;
|
|
vb1z = x[i2].z - x[i1].z;
|
|
|
|
// 2nd bond
|
|
|
|
vb2x = x[i3].x - x[i1].x;
|
|
vb2y = x[i3].y - x[i1].y;
|
|
vb2z = x[i3].z - x[i1].z;
|
|
|
|
// 3rd bond
|
|
|
|
vb3x = x[i4].x - x[i1].x;
|
|
vb3y = x[i4].y - x[i1].y;
|
|
vb3z = x[i4].z - x[i1].z;
|
|
|
|
// c0 calculation
|
|
// A = vb1 X vb2 is perpendicular to IJK plane
|
|
|
|
ax = vb1y*vb2z-vb1z*vb2y;
|
|
ay = vb1z*vb2x-vb1x*vb2z;
|
|
az = vb1x*vb2y-vb1y*vb2x;
|
|
ra2 = ax*ax+ay*ay+az*az;
|
|
rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z;
|
|
ra = sqrt(ra2);
|
|
rh = sqrt(rh2);
|
|
if (ra < SMALL) ra = SMALL;
|
|
if (rh < SMALL) rh = SMALL;
|
|
|
|
rar = 1/ra;
|
|
rhr = 1/rh;
|
|
arx = ax*rar;
|
|
ary = ay*rar;
|
|
arz = az*rar;
|
|
hrx = vb3x*rhr;
|
|
hry = vb3y*rhr;
|
|
hrz = vb3z*rhr;
|
|
|
|
c = arx*hrx+ary*hry+arz*hrz;
|
|
|
|
// error check
|
|
|
|
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
|
|
problem(FLERR, i1, i2, i3, i4);
|
|
|
|
if (c > 1.0) c = 1.0;
|
|
if (c < -1.0) c = -1.0;
|
|
|
|
s = sqrt(1.0 - c*c);
|
|
if (s < SMALL) s = SMALL;
|
|
cotphi = c/s;
|
|
|
|
projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) /
|
|
sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z);
|
|
projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) /
|
|
sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z);
|
|
if (projhfg > 0.0) {
|
|
s *= -1.0;
|
|
cotphi *= -1.0;
|
|
}
|
|
|
|
// force and energy
|
|
// if w0 = 0: E = k * (1 - cos w)
|
|
// if w0 != 0: E = 0.5 * C (cos w - cos w0)^2, C = k/(sin(w0)^2
|
|
|
|
if (w0[type] == 0.0) {
|
|
if (EFLAG) eimproper = kw[type] * (1.0-s);
|
|
a = -kw[type];
|
|
} else {
|
|
domega = s - cos(w0[type]);
|
|
a = 0.5 * C[type] * domega;
|
|
if (EFLAG) eimproper = a * domega;
|
|
a *= 2.0;
|
|
}
|
|
|
|
// dhax = diffrence between H and A in X direction, etc
|
|
|
|
a = a*cotphi;
|
|
dhax = hrx-c*arx;
|
|
dhay = hry-c*ary;
|
|
dhaz = hrz-c*arz;
|
|
|
|
dahx = arx-c*hrx;
|
|
dahy = ary-c*hry;
|
|
dahz = arz-c*hrz;
|
|
|
|
f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a;
|
|
f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a;
|
|
f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a;
|
|
|
|
f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a;
|
|
f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a;
|
|
f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a;
|
|
|
|
f4[0] = dahx*rhr*a;
|
|
f4[1] = dahy*rhr*a;
|
|
f4[2] = dahz*rhr*a;
|
|
|
|
f1[0] = -(f2[0] + f3[0] + f4[0]);
|
|
f1[1] = -(f2[1] + f3[1] + f4[1]);
|
|
f1[2] = -(f2[2] + f3[2] + f4[2]);
|
|
|
|
// apply force to each of 4 atoms
|
|
|
|
if (NEWTON_BOND || i1 < nlocal) {
|
|
f[i1].x += f1[0];
|
|
f[i1].y += f1[1];
|
|
f[i1].z += f1[2];
|
|
}
|
|
|
|
if (NEWTON_BOND || i2 < nlocal) {
|
|
f[i2].x += f3[0];
|
|
f[i2].y += f3[1];
|
|
f[i2].z += f3[2];
|
|
}
|
|
|
|
if (NEWTON_BOND || i3 < nlocal) {
|
|
f[i3].x += f2[0];
|
|
f[i3].y += f2[1];
|
|
f[i3].z += f2[2];
|
|
}
|
|
|
|
if (NEWTON_BOND || i4 < nlocal) {
|
|
f[i4].x += f4[0];
|
|
f[i4].y += f4[1];
|
|
f[i4].z += f4[2];
|
|
}
|
|
|
|
if (EVFLAG) {
|
|
|
|
// get correct 4-body geometry for virial tally
|
|
|
|
vb1x = x[i1].x - x[i2].x;
|
|
vb1y = x[i1].y - x[i2].y;
|
|
vb1z = x[i1].z - x[i2].z;
|
|
|
|
vb2x = x[i3].x - x[i2].x;
|
|
vb2y = x[i3].y - x[i2].y;
|
|
vb2z = x[i3].z - x[i2].z;
|
|
|
|
vb3x = x[i4].x - x[i3].x;
|
|
vb3y = x[i4].y - x[i3].y;
|
|
vb3z = x[i4].z - x[i3].z;
|
|
|
|
ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4,
|
|
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
|
|
}
|
|
}
|
|
}
|