140 lines
5.2 KiB
C
140 lines
5.2 KiB
C
/*
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* =======================================================================================
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*
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* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
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* Copyright (c) 2021 RRZE, University Erlangen-Nuremberg
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*
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* This file is part of MD-Bench.
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*
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* MD-Bench is free software: you can redistribute it and/or modify it
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* under the terms of the GNU Lesser General Public License as published
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* by the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
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* PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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* details.
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*
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* You should have received a copy of the GNU Lesser General Public License along
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* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
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* =======================================================================================
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*/
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#include <math.h>
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//---
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#include <atom.h>
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#include <likwid-marker.h>
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#include <neighbor.h>
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#include <parameter.h>
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#include <stats.h>
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#include <timing.h>
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double computeForceDemFullNeigh(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
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int Nlocal = atom->Nlocal;
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int* neighs;
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MD_FLOAT k_s = param->k_s;
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MD_FLOAT k_dn = param->k_dn;
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MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
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for(int i = 0; i < Nlocal; i++) {
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atom_fx(i) = 0.0;
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atom_fy(i) = 0.0;
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atom_fz(i) = 0.0;
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}
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double S = getTimeStamp();
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LIKWID_MARKER_START("force");
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for(int i = 0; i < Nlocal; i++) {
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neighs = &neighbor->neighbors[i * neighbor->maxneighs];
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int numneighs = neighbor->numneigh[i];
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MD_FLOAT irad = atom->radius[i];
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MD_FLOAT xtmp = atom_x(i);
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MD_FLOAT ytmp = atom_y(i);
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MD_FLOAT ztmp = atom_z(i);
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MD_FLOAT fix = 0;
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MD_FLOAT fiy = 0;
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MD_FLOAT fiz = 0;
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for(int k = 0; k < numneighs; k++) {
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int j = neighs[k];
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MD_FLOAT jrad = atom->radius[j];
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MD_FLOAT xj = atom_x(j);
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MD_FLOAT yj = atom_y(j);
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MD_FLOAT zj = atom_z(j);
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MD_FLOAT delx = xtmp - xj;
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MD_FLOAT dely = ytmp - yj;
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MD_FLOAT delz = ztmp - zj;
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MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
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if(rsq < cutforcesq) {
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MD_FLOAT r = sqrt(rsq);
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MD_FLOAT p = irad + jrad - r;
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if(p > 0) {
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MD_FLOAT delvx = atom_vx(i) - atom_vx(j);
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MD_FLOAT delvy = atom_vy(i) - atom_vy(j);
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MD_FLOAT delvz = atom_vz(i) - atom_vz(j);
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MD_FLOAT vr = sqrt(delvx * delvx + delvy * delvy + delvz * delvz);
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// normal distance
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MD_FLOAT nx = delx / r;
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MD_FLOAT ny = dely / r;
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MD_FLOAT nz = delz / r;
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// normal contact velocity
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MD_FLOAT nvx = delvx / vr;
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MD_FLOAT nvy = delvy / vr;
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MD_FLOAT nvz = delvz / vr;
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// forces
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atom_fx(i) += k_s * p * nx - k_dn * nvx;
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atom_fy(i) += k_s * p * ny - k_dn * nvy;
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atom_fz(i) += k_s * p * nz - k_dn * nvz;
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atom_fx(j) += -k_s * p * nx - k_dn * nvx;
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atom_fy(j) += -k_s * p * ny - k_dn * nvy;
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atom_fz(j) += -k_s * p * nz - k_dn * nvz;
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// contact position
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//MD_FLOAT cterm = jrad / (irad + jrad);
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//MD_FLOAT cx = xj + cterm * delx;
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//MD_FLOAT cy = yj + cterm * dely;
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//MD_FLOAT cz = zj + cterm * delz;
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// delta contact and particle position
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//MD_FLOAT delcx = cx - xtmp;
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//MD_FLOAT delcy = cy - ytmp;
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//MD_FLOAT delcz = cz - ztmp;
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// contact velocity
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//MD_FLOAT cvx = (atom_vx(i) + atom_avx(i) * delcx) - (atom_vx(j) + atom_avx(j) * (cx - xj));
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//MD_FLOAT cvy = (atom_vy(i) + atom_avy(i) * delcy) - (atom_vy(j) + atom_avy(j) * (cy - yj));
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//MD_FLOAT cvz = (atom_vz(i) + atom_avz(i) * delcz) - (atom_vz(j) + atom_avz(j) * (cz - zj));
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// tangential force
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//fix += MIN(kdt * vtsq, kf * fnx) * tx;
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//fiy += MIN(kdt * vtsq, kf * fny) * ty;
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//fiz += MIN(kdt * vtsq, kf * fnz) * tz;
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// torque
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//MD_FLOAT taux = delcx * ftx;
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//MD_FLOAT tauy = delcy * fty;
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//MD_FLOAT tauz = delcz * ftz;
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}
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#ifdef USE_REFERENCE_VERSION
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addStat(stats->atoms_within_cutoff, 1);
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} else {
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addStat(stats->atoms_outside_cutoff, 1);
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#endif
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}
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}
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addStat(stats->total_force_neighs, numneighs);
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addStat(stats->total_force_iters, (numneighs + VECTOR_WIDTH - 1) / VECTOR_WIDTH);
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}
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LIKWID_MARKER_STOP("force");
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double E = getTimeStamp();
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return E-S;
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}
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