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>

#if defined(MEM_TRACER) || defined(INDEX_TRACER)
#include <stdio.h>
#include <stdlib.h>
#endif

#ifdef MEM_TRACER
#   define MEM_TRACER_INIT          FILE *mem_tracer_fp; \
                                    if(first_exec) { mem_tracer_fp = fopen("mem_tracer.out", "w"); }
#   define MEM_TRACER_END           if(first_exec) { fclose(mem_tracer_fp); }
#   define MEM_TRACE(addr, op)      if(first_exec) { fprintf(mem_tracer_fp, "%c: %p\n", op, (void *)(&(addr))); }
#else
#   define MEM_TRACER_INIT
#   define MEM_TRACER_END
#   define MEM_TRACE(addr, op)
#endif

#ifdef INDEX_TRACER
#   ifndef VECTOR_WIDTH
#       define VECTOR_WIDTH         8
#   endif

#   define INDEX_TRACER_INIT        FILE *index_tracer_fp; \
                                    if(first_exec) { index_tracer_fp = fopen("index_tracer.out", "w"); }
#   define INDEX_TRACER_END         if(first_exec) { fclose(index_tracer_fp); }
#   define INDEX_TRACE(l, e)        if(first_exec) { \
                                        for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
                                            int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
                                            fprintf(index_tracer_fp, "I: "); \
                                            for(int __j = 0; __j < __e; ++__j) { \
                                                fprintf(index_tracer_fp, "%d ", l[__i + __j]); \
                                            } \
                                            fprintf(index_tracer_fp, "\n"); \
                                        } \
                                    }

#   define DIST_TRACE_SORT(l, e)    if(first_exec) { \
                                        for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
                                            int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
                                            if(__e > 1) { \
                                                for(int __j = __i; __j < __i + __e - 1; ++__j) { \
                                                    for(int __k = __i; __k < __i + __e - (__j - __i) - 1; ++__k) { \
                                                        if(l[__k] > l[__k + 1]) { \
                                                            int __t = l[__k]; \
                                                            l[__k] = l[__k + 1]; \
                                                            l[__k + 1] = __t; \
                                                        } \
                                                    } \
                                                } \
                                            } \
                                        } \
                                    }

#   define DIST_TRACE(l, e)         if(first_exec) { \
                                        for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
                                            int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
                                            if(__e > 1) { \
                                                fprintf(index_tracer_fp, "D: "); \
                                                for(int __j = 0; __j < __e - 1; ++__j) { \
                                                    int __dist = abs(l[__i + __j + 1] - l[__i + __j]); \
                                                    fprintf(index_tracer_fp, "%d ", __dist); \
                                                } \
                                                fprintf(index_tracer_fp, "\n"); \
                                            } \
                                        } \
                                    }
#else
#   define INDEX_TRACER_INIT
#   define INDEX_TRACER_END
#   define INDEX_TRACE(l, e)
#   define DIST_TRACE_SORT(l, e)
#   define DIST_TRACE(l, e)
#endif

double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, int first_exec) {
    MEM_TRACER_INIT;
    INDEX_TRACER_INIT;
    double S = getTimeStamp();
    int Nlocal = atom->Nlocal;
    int* neighs;
    MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
    #ifndef EXPLICIT_TYPES
    MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
    MD_FLOAT sigma6 = param->sigma6;
    MD_FLOAT epsilon = param->epsilon;
    #endif

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

    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;

        MEM_TRACE(atom_x(i), 'R');
        MEM_TRACE(atom_y(i), 'R');
        MEM_TRACE(atom_z(i), 'R');

        #ifdef EXPLICIT_TYPES
        const int type_i = atom->type[i];
        MEM_TRACE(atom->type(i), 'R');
        #endif

        #if VARIANT == stub && defined(NEIGHBORS_LOOP_RUNS) && NEIGHBORS_LOOP_RUNS > 1
        #define REPEAT_NEIGHBORS_LOOP
        int nmax = first_exec ? 1 : NEIGHBORS_LOOP_RUNS;
        for(int n = 0; n < nmax; n++) {
        #endif

            DIST_TRACE_SORT(neighs, numneighs);
            INDEX_TRACE(neighs, numneighs);
            DIST_TRACE(neighs, 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;

                MEM_TRACE(neighs[k], 'R');
                MEM_TRACE(atom_x(j), 'R');
                MEM_TRACE(atom_y(j), 'R');
                MEM_TRACE(atom_z(j), 'R');

                #ifdef EXPLICIT_TYPES
                const int type_j = atom->type[j];
                const int type_ij = type_i * atom->ntypes + type_j;
                const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
                const MD_FLOAT sigma6 = atom->sigma6[type_ij];
                const MD_FLOAT epsilon = atom->epsilon[type_ij];
                MEM_TRACE(atom->type(j), 'R');
                #endif

                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;
                }
            }

        #ifdef REPEAT_NEIGHBORS_LOOP
        }
        #endif

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

        MEM_TRACE(fx[i], 'R');
        MEM_TRACE(fx[i], 'W');
        MEM_TRACE(fy[i], 'R');
        MEM_TRACE(fy[i], 'W');
        MEM_TRACE(fz[i], 'R');
        MEM_TRACE(fz[i], 'W');
    }
    LIKWID_MARKER_STOP("force");

    double E = getTimeStamp();
    INDEX_TRACER_END;
    MEM_TRACER_END;
    return E-S;
}