merge fixes
This commit is contained in:
Blaise Tine
194
benchmarks/opencl/cutcp/main.cc
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194
benchmarks/opencl/cutcp/main.cc
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/***************************************************************************
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*cr
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*cr (C) Copyright 2008-2010 The Board of Trustees of the
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*cr University of Illinois
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*cr All Rights Reserved
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*cr
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***************************************************************************/
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <math.h>
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#include <parboil.h>
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#include "atom.h"
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#include "cutoff.h"
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#include "output.h"
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#define ERRTOL 1e-4f
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#define NOKERNELS 0
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#define CUTOFF1 1
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#define CUTOFF6 32
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#define CUTOFF6OVERLAP 64
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#define CUTOFFCPU 16384
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int appenddata(const char *filename, int size, double time) {
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FILE *fp;
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fp=fopen(filename, "a");
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if (fp == NULL) {
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printf("error appending to file %s..\n", filename);
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return -1;
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}
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fprintf(fp, "%d %.3f\n", size, time);
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fclose(fp);
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return 0;
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}
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LatticeDim
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lattice_from_bounding_box(Vec3 lo, Vec3 hi, float h)
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{
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LatticeDim ret;
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ret.nx = (int) floorf((hi.x-lo.x)/h) + 1;
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ret.ny = (int) floorf((hi.y-lo.y)/h) + 1;
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ret.nz = (int) floorf((hi.z-lo.z)/h) + 1;
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ret.lo = lo;
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ret.h = h;
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return ret;
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}
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Lattice *
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create_lattice(LatticeDim dim)
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{
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int size;
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Lattice *lat = (Lattice *)malloc(sizeof(Lattice));
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if (lat == NULL) {
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fprintf(stderr, "Out of memory\n");
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exit(1);
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}
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lat->dim = dim;
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/* Round up the allocated size to a multiple of 8 */
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size = ((dim.nx * dim.ny * dim.nz) + 7) & ~7;
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lat->lattice = (float *)calloc(size, sizeof(float));
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if (lat->lattice == NULL) {
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fprintf(stderr, "Out of memory\n");
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exit(1);
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}
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return lat;
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}
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void
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destroy_lattice(Lattice *lat)
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{
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if (lat) {
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free(lat->lattice);
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free(lat);
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}
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}
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int main(int argc, char *argv[]) {
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Atoms *atom;
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LatticeDim lattice_dim;
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Lattice *gpu_lattice;
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Vec3 min_ext, max_ext; /* Bounding box of atoms */
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Vec3 lo, hi; /* Bounding box with padding */
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float h = 0.5f; /* Lattice spacing */
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float cutoff = 12.f; /* Cutoff radius */
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float exclcutoff = 1.f; /* Radius for exclusion */
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float padding = 0.5f; /* Bounding box padding distance */
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int n;
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struct pb_Parameters *parameters;
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struct pb_TimerSet timers;
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/* Read input parameters */
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parameters = pb_ReadParameters(&argc, argv);
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if (parameters == NULL) {
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exit(1);
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}
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parameters->inpFiles = (char **)malloc(sizeof(char *) * 2);
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parameters->inpFiles[0] = (char *)malloc(100);
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parameters->inpFiles[1] = NULL;
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strncpy(parameters->inpFiles[0], "watbox.sl40.pqr", 100);
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/* Expect one input file */
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if (pb_Parameters_CountInputs(parameters) != 1) {
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fprintf(stderr, "Expecting one input file\n");
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exit(1);
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}
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pb_InitializeTimerSet(&timers);
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pb_SwitchToTimer(&timers, pb_TimerID_IO);
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printf("OK\n");
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{
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const char *pqrfilename = parameters->inpFiles[0];
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if (!(atom = read_atom_file(pqrfilename))) {
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fprintf(stderr, "read_atom_file() failed\n");
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exit(1);
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}
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printf("read %d atoms from file '%s'\n", atom->size, pqrfilename);
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}
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printf("OK\n");
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/* find extent of domain */
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pb_SwitchToTimer(&timers, pb_TimerID_COMPUTE);
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get_atom_extent(&min_ext, &max_ext, atom);
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printf("extent of domain is:\n");
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printf(" minimum %g %g %g\n", min_ext.x, min_ext.y, min_ext.z);
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printf(" maximum %g %g %g\n", max_ext.x, max_ext.y, max_ext.z);
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printf("padding domain by %g Angstroms\n", padding);
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lo = (Vec3) {min_ext.x - padding, min_ext.y - padding, min_ext.z - padding};
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hi = (Vec3) {max_ext.x + padding, max_ext.y + padding, max_ext.z + padding};
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printf("domain lengths are %g by %g by %g\n", hi.x-lo.x, hi.y-lo.y, hi.z-lo.z);
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lattice_dim = lattice_from_bounding_box(lo, hi, h);
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gpu_lattice = create_lattice(lattice_dim);
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printf("\n");
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/*
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* Run OpenCL kernel
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* (Begin and end with COMPUTE timer active)
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*/
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if (gpu_compute_cutoff_potential_lattice(&timers, gpu_lattice, cutoff, atom, 0, parameters)) {
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fprintf(stderr, "Computation failed\n");
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exit(1);
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}
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/*
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* Zero the lattice points that are too close to an atom. This is
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* necessary for numerical stability.
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*/
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if (remove_exclusions(gpu_lattice, exclcutoff, atom)) {
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fprintf(stderr, "remove_exclusions() failed for gpu lattice\n");
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exit(1);
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}
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printf("\n");
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pb_SwitchToTimer(&timers, pb_TimerID_IO);
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/* Print output */
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if (parameters->outFile) {
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//write_lattice_summary(parameters->outFile, gpu_lattice);
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}
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pb_SwitchToTimer(&timers, pb_TimerID_COMPUTE);
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/* Cleanup */
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destroy_lattice(gpu_lattice);
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free_atom(atom);
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pb_SwitchToTimer(&timers, pb_TimerID_NONE);
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pb_PrintTimerSet(&timers);
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pb_FreeParameters(parameters);
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return 0;
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}
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