MD-Bench/src/force.c

/*
 * =======================================================================================
 *
 *   Author:   Jan Eitzinger (je), jan.eitzinger@fau.de
 *   Copyright (c) 2021 RRZE, University Erlangen-Nuremberg
 *
 *   This file is part of MD-Bench.
 *
 *   MD-Bench is free software: you can redistribute it and/or modify it
 *   under the terms of the GNU Lesser General Public License as published
 *   by the Free Software Foundation, either version 3 of the License, or
 *   (at your option) any later version.
 *
 *   MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
 *   WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
 *   PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
 *   details.
 *
 *   You should have received a copy of the GNU Lesser General Public License along
 *   with MD-Bench.  If not, see <https://www.gnu.org/licenses/>.
 * =======================================================================================
 */
#include <likwid-marker.h>

#include <timing.h>
#include <neighbor.h>
#include <parameter.h>
#include <atom.h>

double computeForce(
        Parameter *param,
        Atom *atom,
        Neighbor *neighbor,
        int profile,
        int ntimes)
{
    int Nlocal = atom->Nlocal;
    int* neighs;
    MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
    MD_FLOAT sigma6 = param->sigma6;
    MD_FLOAT epsilon = param->epsilon;
    MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
    double S, E;

    for(int i = 0; i < Nlocal; i++) {
        fx[i] = 0.0;
        fy[i] = 0.0;
        fz[i] = 0.0;
    }

    if(profile) {
    //    LIKWID_MARKER_START("force");
    }

#pragma omp parallel for
    for(int i = 0; i < Nlocal; i++) {
        neighs = &neighbor->neighbors[i * neighbor->maxneighs];
        int numneighs = neighbor->numneigh[i];
        MD_FLOAT xtmp = atom_x(i);
        MD_FLOAT ytmp = atom_y(i);
        MD_FLOAT ztmp = atom_z(i);
        MD_FLOAT fix = 0;
        MD_FLOAT fiy = 0;
        MD_FLOAT fiz = 0;

//	printf("%d: %d\n", i, numneighs);

        for(int k = 0; k < numneighs; k++) {
            int j = neighs[k];
            MD_FLOAT delx = xtmp - atom_x(j);
            MD_FLOAT dely = ytmp - atom_y(j);
            MD_FLOAT delz = ztmp - atom_z(j);
            MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;

            if(rsq < cutforcesq) {
                MD_FLOAT sr2 = 1.0 / rsq;
                MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6;
                MD_FLOAT force = 48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon;
                fix += delx * force;
                fiy += dely * force;
                fiz += delz * force;
            }
        }

        fx[i] += fix;
        fy[i] += fiy;
        fz[i] += fiz;
    }

    if(profile) {
     //   LIKWID_MARKER_STOP("force");
    }

    return 0.0;
}