240 lines
10 KiB
C
240 lines
10 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 <likwid-marker.h>
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#include <timing.h>
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#include <neighbor.h>
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#include <parameter.h>
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#include <atom.h>
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#include <stats.h>
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#if defined(MEM_TRACER) || defined(INDEX_TRACER)
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#include <stdio.h>
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#include <stdlib.h>
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#endif
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#ifndef VECTOR_WIDTH
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# define VECTOR_WIDTH 8
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#endif
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#ifndef TRACER_CONDITION
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# define TRACER_CONDITION (!(timestep % param->every))
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#endif
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#ifdef MEM_TRACER
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# define MEM_TRACER_INIT FILE *mem_tracer_fp; \
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if(TRACER_CONDITION) { \
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char mem_tracer_fn[128]; \
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snprintf(mem_tracer_fn, sizeof mem_tracer_fn, "mem_tracer_%d.out", timestep); \
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mem_tracer_fp = fopen(mem_tracer_fn, "w");
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}
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# define MEM_TRACER_END if(TRACER_CONDITION) { fclose(mem_tracer_fp); }
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# define MEM_TRACE(addr, op) if(TRACER_CONDITION) { fprintf(mem_tracer_fp, "%c: %p\n", op, (void *)(&(addr))); }
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#else
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# define MEM_TRACER_INIT
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# define MEM_TRACER_END
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# define MEM_TRACE(addr, op)
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#endif
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#ifdef INDEX_TRACER
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# define INDEX_TRACER_INIT FILE *index_tracer_fp; \
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if(TRACER_CONDITION) { \
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char index_tracer_fn[128]; \
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snprintf(index_tracer_fn, sizeof index_tracer_fn, "index_tracer_%d.out", timestep); \
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index_tracer_fp = fopen(index_tracer_fn, "w"); \
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}
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# define INDEX_TRACER_END if(TRACER_CONDITION) { fclose(index_tracer_fp); }
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# define INDEX_TRACE_NATOMS(nl, ng, mn) if(TRACER_CONDITION) { fprintf(index_tracer_fp, "N: %d %d %d\n", nl, ng, mn); }
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# define INDEX_TRACE_ATOM(a) if(TRACER_CONDITION) { fprintf(index_tracer_fp, "A: %d\n", a); }
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# define INDEX_TRACE(l, e) if(TRACER_CONDITION) { \
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for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
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int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
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fprintf(index_tracer_fp, "I: "); \
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for(int __j = 0; __j < __e; ++__j) { \
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fprintf(index_tracer_fp, "%d ", l[__i + __j]); \
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} \
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fprintf(index_tracer_fp, "\n"); \
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} \
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}
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# define DIST_TRACE_SORT(l, e) if(TRACER_CONDITION) { \
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for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
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int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
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if(__e > 1) { \
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for(int __j = __i; __j < __i + __e - 1; ++__j) { \
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for(int __k = __i; __k < __i + __e - (__j - __i) - 1; ++__k) { \
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if(l[__k] > l[__k + 1]) { \
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int __t = l[__k]; \
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l[__k] = l[__k + 1]; \
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l[__k + 1] = __t; \
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} \
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} \
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} \
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} \
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} \
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}
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# define DIST_TRACE(l, e) if(TRACER_CONDITION) { \
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for(int __i = 0; __i < (e); __i += VECTOR_WIDTH) { \
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int __e = (((e) - __i) < VECTOR_WIDTH) ? ((e) - __i) : VECTOR_WIDTH; \
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if(__e > 1) { \
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fprintf(index_tracer_fp, "D: "); \
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for(int __j = 0; __j < __e - 1; ++__j) { \
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int __dist = abs(l[__i + __j + 1] - l[__i + __j]); \
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fprintf(index_tracer_fp, "%d ", __dist); \
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} \
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fprintf(index_tracer_fp, "\n"); \
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} \
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} \
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}
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#else
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# define INDEX_TRACER_INIT
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# define INDEX_TRACER_END
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# define INDEX_TRACE_NATOMS(nl, ng, mn)
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# define INDEX_TRACE_ATOM(a)
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# define INDEX_TRACE(l, e)
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# define DIST_TRACE_SORT(l, e)
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# define DIST_TRACE(l, e)
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#endif
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double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep) {
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MEM_TRACER_INIT;
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INDEX_TRACER_INIT;
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int Nlocal = atom->Nlocal;
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int* neighs;
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MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
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#ifndef EXPLICIT_TYPES
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MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
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MD_FLOAT sigma6 = param->sigma6;
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MD_FLOAT epsilon = param->epsilon;
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#endif
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for(int i = 0; i < Nlocal; i++) {
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fx[i] = 0.0;
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fy[i] = 0.0;
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fz[i] = 0.0;
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}
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INDEX_TRACE_NATOMS(Nlocal, atom->Nghost, neighbor->maxneighs);
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double S = getTimeStamp();
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LIKWID_MARKER_START("force");
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#if VARIANT == stub && defined(ATOMS_LOOP_RUNS) && ATOMS_LOOP_RUNS > 1
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#define REPEAT_ATOMS_LOOP
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for(int na = 0; na < (first_exec ? 1 : ATOMS_LOOP_RUNS); na++) {
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#endif
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#pragma omp parallel for
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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 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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MEM_TRACE(atom_x(i), 'R');
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MEM_TRACE(atom_y(i), 'R');
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MEM_TRACE(atom_z(i), 'R');
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INDEX_TRACE_ATOM(i);
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#ifdef EXPLICIT_TYPES
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const int type_i = atom->type[i];
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MEM_TRACE(atom->type(i), 'R');
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#endif
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#if VARIANT == stub && defined(NEIGHBORS_LOOP_RUNS) && NEIGHBORS_LOOP_RUNS > 1
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#define REPEAT_NEIGHBORS_LOOP
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int nmax = first_exec ? 1 : NEIGHBORS_LOOP_RUNS;
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for(int nn = 0; nn < (first_exec ? 1 : NEIGHBORS_LOOP_RUNS); nn++) {
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#endif
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//DIST_TRACE_SORT(neighs, numneighs);
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INDEX_TRACE(neighs, numneighs);
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//DIST_TRACE(neighs, numneighs);
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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 delx = xtmp - atom_x(j);
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MD_FLOAT dely = ytmp - atom_y(j);
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MD_FLOAT delz = ztmp - atom_z(j);
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MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
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MEM_TRACE(neighs[k], 'R');
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MEM_TRACE(atom_x(j), 'R');
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MEM_TRACE(atom_y(j), 'R');
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MEM_TRACE(atom_z(j), 'R');
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#ifdef EXPLICIT_TYPES
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const int type_j = atom->type[j];
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const int type_ij = type_i * atom->ntypes + type_j;
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const MD_FLOAT cutforcesq = atom->cutforcesq[type_ij];
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const MD_FLOAT sigma6 = atom->sigma6[type_ij];
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const MD_FLOAT epsilon = atom->epsilon[type_ij];
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MEM_TRACE(atom->type(j), 'R');
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#endif
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if(rsq < cutforcesq) {
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MD_FLOAT sr2 = 1.0 / rsq;
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MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6;
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MD_FLOAT force = 48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon;
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fix += delx * force;
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fiy += dely * force;
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fiz += delz * force;
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}
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}
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#ifdef REPEAT_NEIGHBORS_LOOP
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}
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#endif
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fx[i] += fix;
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fy[i] += fiy;
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fz[i] += fiz;
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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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MEM_TRACE(fx[i], 'R');
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MEM_TRACE(fx[i], 'W');
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MEM_TRACE(fy[i], 'R');
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MEM_TRACE(fy[i], 'W');
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MEM_TRACE(fz[i], 'R');
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MEM_TRACE(fz[i], 'W');
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}
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#ifdef REPEAT_ATOMS_LOOP
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}
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#endif
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LIKWID_MARKER_STOP("force");
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double E = getTimeStamp();
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INDEX_TRACER_END;
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MEM_TRACER_END;
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return E-S;
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}
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