forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8884 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
de1ad82b28
commit
f5d2d8b1e8
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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This software is distributed under the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "pair_buck_disp_coul_long_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "math_vector.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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PairBuckDispCoulLongOMP::PairBuckDispCoulLongOMP(LAMMPS *lmp) :
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PairBuckDispCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
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{
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suffix_flag |= Suffix::OMP;
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respa_enable = 0;
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cut_respa = NULL;
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}
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/* ---------------------------------------------------------------------- */
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void PairBuckDispCoulLongOMP::compute(int eflag, int vflag)
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{
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if (eflag || vflag) {
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ev_setup(eflag,vflag);
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} else evflag = vflag_fdotr = 0;
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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#endif
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{
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int ifrom, ito, tid;
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loop_setup_thr(ifrom, ito, tid, inum, nthreads);
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ThrData *thr = fix->get_thr(tid);
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ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
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else eval<1,1,0>(ifrom, ito, thr);
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} else {
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if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
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else eval<1,0,0>(ifrom, ito, thr);
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}
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} else {
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if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
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else eval<0,0,0>(ifrom, ito, thr);
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}
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reduce_thr(this, eflag, vflag, thr);
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} // end of omp parallel region
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}
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/* ---------------------------------------------------------------------- */
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairBuckDispCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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double evdwl,ecoul,fpair;
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evdwl = ecoul = 0.0;
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const double * const * const x = atom->x;
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double * const * const f = thr->get_f();
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const double * const q = atom->q;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double *special_coul = force->special_coul;
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double *special_lj = force->special_lj;
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double qqrd2e = force->qqrd2e;
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const double *x0 = x[0];
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double *f0 = f[0], *fi = f0;
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int *ilist = list->ilist;
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// loop over neighbors of my atoms
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int i, ii, j, order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
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int *jneigh, *jneighn, typei, typej, ni;
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double qi, qri, *cutsqi, *cut_bucksqi,
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*buck1i, *buck2i, *buckai, *buckci, *rhoinvi, *offseti;
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double r, rsq, r2inv, force_coul, force_buck;
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double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2;
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vector xi, d;
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for (ii = iifrom; ii < iito; ++ii) { // loop over my atoms
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i = ilist[ii]; fi = f0+3*i;
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if (order1) qri = (qi = q[i])*qqrd2e; // initialize constants
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offseti = offset[typei = type[i]];
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buck1i = buck1[typei]; buck2i = buck2[typei];
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buckai = buck_a[typei]; buckci = buck_c[typei], rhoinvi = rhoinv[typei];
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cutsqi = cutsq[typei]; cut_bucksqi = cut_bucksq[typei];
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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ni = sbmask(j);
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j &= NEIGHMASK;
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{ const register double *xj = x0+(j+(j<<1));
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d[0] = xi[0] - xj[0]; // pair vector
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d[1] = xi[1] - xj[1];
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d[2] = xi[2] - xj[2]; }
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if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
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r2inv = 1.0/rsq;
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r = sqrt(rsq);
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if (order1 && (rsq < cut_coulsq)) { // coulombic
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if (!ncoultablebits || rsq <= tabinnersq) { // series real space
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register double x = g_ewald*r;
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register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x);
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if (ni == 0) {
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s *= g_ewald*exp(-x*x);
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force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s;
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if (EFLAG) ecoul = t;
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} else { // special case
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register double f = s*(1.0-special_coul[ni])/r;
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s *= g_ewald*exp(-x*x);
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force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f;
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if (EFLAG) ecoul = t-f;
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} // table real space
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} else {
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register union_int_float_t t;
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t.f = rsq;
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register const int k = (t.i & ncoulmask) >> ncoulshiftbits;
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register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j];
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if (ni == 0) {
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force_coul = qiqj*(ftable[k]+f*dftable[k]);
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if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]);
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}
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else { // special case
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t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
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force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
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if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
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}
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}
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} else force_coul = ecoul = 0.0;
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if (rsq < cut_bucksqi[typej]) { // buckingham
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register double rn = r2inv*r2inv*r2inv,
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expr = exp(-r*rhoinvi[typej]);
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if (order6) { // long-range
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register double x2 = g2*rsq, a2 = 1.0/x2;
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x2 = a2*exp(-x2)*buckci[typej];
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if (ni == 0) {
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force_buck =
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r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
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if (EFLAG) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
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} else { // special case
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register double f = special_lj[ni], t = rn*(1.0-f);
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force_buck = f*r*expr*buck1i[typej]-
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g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
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if (EFLAG) evdwl = f*expr*buckai[typej] -
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g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
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}
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} else { // cut
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if (ni == 0) {
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force_buck = r*expr*buck1i[typej]-rn*buck2i[typej];
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if (EFLAG) evdwl = expr*buckai[typej] -
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rn*buckci[typej]-offseti[typej];
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} else { // special case
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register double f = special_lj[ni];
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force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]);
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if (EFLAG)
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evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]);
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}
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}
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} else force_buck = evdwl = 0.0;
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fpair = (force_coul+force_buck)*r2inv;
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if (NEWTON_PAIR || j < nlocal) {
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register double *fj = f0+(j+(j<<1)), f;
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fi[0] += f = d[0]*fpair; fj[0] -= f;
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fi[1] += f = d[1]*fpair; fj[1] -= f;
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fi[2] += f = d[2]*fpair; fj[2] -= f;
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} else {
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fi[0] += d[0]*fpair;
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fi[1] += d[1]*fpair;
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fi[2] += d[2]*fpair;
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}
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if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
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evdwl,ecoul,fpair,d[0],d[1],d[2],thr);
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairBuckDispCoulLongOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairBuckDispCoulLong::memory_usage();
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return bytes;
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}
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@ -1,48 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(buck/disp/coul/long/omp,PairBuckDispCoulLongOMP)
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#else
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#ifndef LMP_PAIR_BUCK_DISP_COUL_LONG_OMP_H
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#define LMP_PAIR_BUCK_DISP_COUL_LONG_OMP_H
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#include "pair_buck_disp_coul_long.h"
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#include "thr_omp.h"
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namespace LAMMPS_NS {
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class PairBuckDispCoulLongOMP : public PairBuckDispCoulLong, public ThrOMP {
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public:
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PairBuckDispCoulLongOMP(class LAMMPS *);
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virtual void compute(int, int);
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virtual double memory_usage();
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private:
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void eval(int ifrom, int ito, ThrData * const thr);
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};
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}
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#endif
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#endif
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@ -1,233 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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This software is distributed under the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "pair_lj_disp_coul_long_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "math_vector.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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PairLJDispCoulLongOMP::PairLJDispCoulLongOMP(LAMMPS *lmp) :
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PairLJDispCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
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{
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suffix_flag |= Suffix::OMP;
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respa_enable = 0;
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cut_respa = NULL;
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}
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/* ---------------------------------------------------------------------- */
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void PairLJDispCoulLongOMP::compute(int eflag, int vflag)
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{
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if (eflag || vflag) {
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ev_setup(eflag,vflag);
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} else evflag = vflag_fdotr = 0;
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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#endif
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{
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int ifrom, ito, tid;
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loop_setup_thr(ifrom, ito, tid, inum, nthreads);
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ThrData *thr = fix->get_thr(tid);
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ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
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else eval<1,1,0>(ifrom, ito, thr);
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} else {
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if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
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else eval<1,0,0>(ifrom, ito, thr);
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}
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} else {
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if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
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else eval<0,0,0>(ifrom, ito, thr);
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}
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reduce_thr(this, eflag, vflag, thr);
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} // end of omp parallel region
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}
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/* ---------------------------------------------------------------------- */
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairLJDispCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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double evdwl,ecoul,fpair;
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evdwl = ecoul = 0.0;
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const double * const * const x = atom->x;
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double * const * const f = thr->get_f();
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const double * const q = atom->q;
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const int * const type = atom->type;
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const int nlocal = atom->nlocal;
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const double * const special_coul = force->special_coul;
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const double * const special_lj = force->special_lj;
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const double qqrd2e = force->qqrd2e;
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const double *x0 = x[0];
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double *f0 = f[0], *fi = f0;
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int *ilist = list->ilist;
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// loop over neighbors of my atoms
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int i, ii, j, order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
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int *jneigh, *jneighn, typei, typej, ni;
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double qi, qri, *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
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double rsq, r2inv, force_coul, force_lj;
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double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2;
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vector xi, d;
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for (ii = iifrom; ii < iito; ++ii) { // loop over my atoms
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i = ilist[ii]; fi = f0+3*i;
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if (order1) qri = (qi = q[i])*qqrd2e; // initialize constants
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offseti = offset[typei = type[i]];
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lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
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cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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ni = sbmask(j);
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j &= NEIGHMASK;
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{ register const double *xj = x0+(j+(j<<1));
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d[0] = xi[0] - xj[0]; // pair vector
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d[1] = xi[1] - xj[1];
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d[2] = xi[2] - xj[2]; }
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if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
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r2inv = 1.0/rsq;
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|
||||
if (order1 && (rsq < cut_coulsq)) { // coulombic
|
||||
if (!ncoultablebits || rsq <= tabinnersq) { // series real space
|
||||
register double r = sqrt(rsq), x = g_ewald*r;
|
||||
register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x);
|
||||
if (ni == 0) {
|
||||
s *= g_ewald*exp(-x*x);
|
||||
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s;
|
||||
if (EFLAG) ecoul = t;
|
||||
}
|
||||
else { // special case
|
||||
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
|
||||
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r;
|
||||
if (EFLAG) ecoul = t-r;
|
||||
}
|
||||
} // table real space
|
||||
else {
|
||||
register union_int_float_t t;
|
||||
t.f = rsq;
|
||||
register const int k = (t.i & ncoulmask)>>ncoulshiftbits;
|
||||
register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j];
|
||||
if (ni == 0) {
|
||||
force_coul = qiqj*(ftable[k]+f*dftable[k]);
|
||||
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]);
|
||||
}
|
||||
else { // special case
|
||||
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
|
||||
force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
|
||||
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
|
||||
}
|
||||
}
|
||||
}
|
||||
else force_coul = ecoul = 0.0;
|
||||
|
||||
if (rsq < cut_ljsqi[typej]) { // lj
|
||||
if (order6) { // long-range lj
|
||||
register double rn = r2inv*r2inv*r2inv;
|
||||
register double x2 = g2*rsq, a2 = 1.0/x2;
|
||||
x2 = a2*exp(-x2)*lj4i[typej];
|
||||
if (ni == 0) {
|
||||
force_lj =
|
||||
(rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
|
||||
if (EFLAG)
|
||||
evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
|
||||
}
|
||||
else { // special case
|
||||
register double f = special_lj[ni], t = rn*(1.0-f);
|
||||
force_lj = f*(rn *= rn)*lj1i[typej]-
|
||||
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
|
||||
if (EFLAG)
|
||||
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
|
||||
}
|
||||
}
|
||||
else { // cut lj
|
||||
register double rn = r2inv*r2inv*r2inv;
|
||||
if (ni == 0) {
|
||||
force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
|
||||
if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
|
||||
}
|
||||
else { // special case
|
||||
register double f = special_lj[ni];
|
||||
force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
|
||||
if (EFLAG)
|
||||
evdwl = f * (rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
|
||||
}
|
||||
}
|
||||
}
|
||||
else force_lj = evdwl = 0.0;
|
||||
|
||||
fpair = (force_coul+force_lj)*r2inv;
|
||||
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
register double *fj = f0+(j+(j<<1)), f;
|
||||
fi[0] += f = d[0]*fpair; fj[0] -= f;
|
||||
fi[1] += f = d[1]*fpair; fj[1] -= f;
|
||||
fi[2] += f = d[2]*fpair; fj[2] -= f;
|
||||
}
|
||||
else {
|
||||
fi[0] += d[0]*fpair;
|
||||
fi[1] += d[1]*fpair;
|
||||
fi[2] += d[2]*fpair;
|
||||
}
|
||||
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
|
||||
evdwl,ecoul,fpair,d[0],d[1],d[2],thr);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairLJDispCoulLongOMP::memory_usage()
|
||||
{
|
||||
double bytes = memory_usage_thr();
|
||||
bytes += PairLJDispCoulLong::memory_usage();
|
||||
|
||||
return bytes;
|
||||
}
|
||||
|
|
@ -1,48 +0,0 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
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)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(lj/disp/coul/long/omp,PairLJDispCoulLongOMP)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_LJ_DISP_COUL_LONG_OMP_H
|
||||
#define LMP_PAIR_LJ_DISP_COUL_LONG_OMP_H
|
||||
|
||||
#include "pair_lj_disp_coul_long.h"
|
||||
#include "thr_omp.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairLJDispCoulLongOMP : public PairLJDispCoulLong, public ThrOMP {
|
||||
|
||||
public:
|
||||
PairLJDispCoulLongOMP(class LAMMPS *);
|
||||
|
||||
virtual void compute(int, int);
|
||||
virtual double memory_usage();
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
|
||||
void eval(int ifrom, int ito, ThrData * const thr);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
Loading…
Reference in New Issue