184 lines
6.1 KiB
C
184 lines
6.1 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) 2020 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 <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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//---
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#include <atom.h>
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#include <parameter.h>
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#include <util.h>
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void initParameter(Parameter *param) {
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param->input_file = NULL;
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param->vtk_file = NULL;
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param->eam_file = NULL;
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param->force_field = FF_LJ;
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param->epsilon = 1.0;
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param->sigma = 1.0;
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param->sigma6 = 1.0;
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param->rho = 0.8442;
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param->ntypes = 4;
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param->ntimes = 200;
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param->dt = 0.005;
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param->nx = 32;
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param->ny = 32;
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param->nz = 32;
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param->pbc_x = 1;
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param->pbc_y = 1;
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param->pbc_z = 1;
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param->cutforce = 2.5;
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param->skin = 0.3;
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param->cutneigh = param->cutforce + param->skin;
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param->temp = 1.44;
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param->nstat = 100;
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param->mass = 1.0;
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param->dtforce = 0.5 * param->dt;
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param->reneigh_every = 20;
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param->x_out_every = 20;
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param->v_out_every = 5;
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param->half_neigh = 0;
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param->proc_freq = 2.4;
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// DEM
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param->k_s = 1.0;
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param->k_dn = 1.0;
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param->gx = 0.0;
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param->gy = 0.0;
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param->gz = 0.0;
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param->reflect_x = 0.0;
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param->reflect_y = 0.0;
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param->reflect_z = 0.0;
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}
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void readParameter(Parameter *param, const char *filename) {
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FILE *fp = fopen(filename, "r");
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char line[MAXLINE];
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int i;
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if(!fp) {
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fprintf(stderr, "Could not open parameter file: %s\n", filename);
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exit(-1);
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}
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while(!feof(fp)) {
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line[0] = '\0';
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fgets(line, MAXLINE, fp);
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for(i = 0; line[i] != '\0' && line[i] != '#'; i++);
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line[i] = '\0';
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char *tok = strtok(line, " ");
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char *val = strtok(NULL, " ");
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#define PARSE_PARAM(p,f) if(strncmp(tok, #p, sizeof(#p) / sizeof(#p[0]) - 1) == 0) { param->p = f(val); }
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#define PARSE_STRING(p) PARSE_PARAM(p, strdup)
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#define PARSE_INT(p) PARSE_PARAM(p, atoi)
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#define PARSE_REAL(p) PARSE_PARAM(p, atof)
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if(tok != NULL && val != NULL) {
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PARSE_PARAM(force_field, str2ff);
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PARSE_STRING(input_file);
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PARSE_STRING(eam_file);
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PARSE_STRING(vtk_file);
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PARSE_REAL(epsilon);
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PARSE_REAL(sigma);
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PARSE_REAL(k_s);
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PARSE_REAL(k_dn);
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PARSE_REAL(reflect_x);
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PARSE_REAL(reflect_y);
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PARSE_REAL(reflect_z);
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PARSE_REAL(gx);
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PARSE_REAL(gy);
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PARSE_REAL(gz);
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PARSE_REAL(rho);
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PARSE_REAL(dt);
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PARSE_REAL(cutforce);
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PARSE_REAL(skin);
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PARSE_REAL(temp);
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PARSE_REAL(mass);
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PARSE_REAL(proc_freq);
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PARSE_INT(ntypes);
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PARSE_INT(ntimes);
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PARSE_INT(nx);
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PARSE_INT(ny);
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PARSE_INT(nz);
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PARSE_INT(pbc_x);
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PARSE_INT(pbc_y);
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PARSE_INT(pbc_z);
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PARSE_INT(nstat);
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PARSE_INT(reneigh_every);
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PARSE_INT(x_out_every);
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PARSE_INT(v_out_every);
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PARSE_INT(half_neigh);
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}
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}
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// Update dtforce
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param->dtforce = 0.5 * param->dt;
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// Update sigma6 parameter
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MD_FLOAT s2 = param->sigma * param->sigma;
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param->sigma6 = s2 * s2 * s2;
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fclose(fp);
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}
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void printParameter(Parameter *param) {
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printf("Parameters:\n");
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if(param->input_file != NULL) {
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printf("Input file: %s\n", param->input_file);
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}
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if(param->vtk_file != NULL) {
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printf("VTK file: %s\n", param->vtk_file);
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}
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if(param->eam_file != NULL) {
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printf("EAM file: %s\n", param->eam_file);
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}
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printf("\tForce field: %s\n", ff2str(param->force_field));
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printf("\tKernel: %s\n", KERNEL_NAME);
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printf("\tData layout: %s\n", POS_DATA_LAYOUT);
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printf("\tFloating-point precision: %s\n", PRECISION_STRING);
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printf("\tUnit cells (nx, ny, nz): %d, %d, %d\n", param->nx, param->ny, param->nz);
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printf("\tDomain box sizes (x, y, z): %e, %e, %e\n", param->xprd, param->yprd, param->zprd);
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printf("\tPeriodic (x, y, z): %d, %d, %d\n", param->pbc_x, param->pbc_y, param->pbc_z);
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printf("\tLattice size: %e\n", param->lattice);
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printf("\tEpsilon: %e\n", param->epsilon);
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printf("\tSigma: %e\n", param->sigma);
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printf("\tSpring constant: %e\n", param->k_s);
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printf("\tDamping constant: %e\n", param->k_dn);
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printf("\tTemperature: %e\n", param->temp);
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printf("\tRHO: %e\n", param->rho);
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printf("\tMass: %e\n", param->mass);
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printf("\tNumber of types: %d\n", param->ntypes);
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printf("\tNumber of timesteps: %d\n", param->ntimes);
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printf("\tReport stats every (timesteps): %d\n", param->nstat);
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printf("\tReneighbor every (timesteps): %d\n", param->reneigh_every);
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printf("\tOutput positions every (timesteps): %d\n", param->x_out_every);
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printf("\tOutput velocities every (timesteps): %d\n", param->v_out_every);
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printf("\tDelta time (dt): %e\n", param->dt);
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printf("\tCutoff radius: %e\n", param->cutforce);
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printf("\tSkin: %e\n", param->skin);
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printf("\tHalf neighbor lists: %d\n", param->half_neigh);
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printf("\tProcessor frequency (GHz): %.4f\n", param->proc_freq);
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}
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