137 lines
3.8 KiB
C
137 lines
3.8 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 <stdlib.h>
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#include <stdio.h>
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#include <math.h>
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#include <thermo.h>
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#include <util.h>
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static int *steparr;
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static MD_FLOAT *tmparr;
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static MD_FLOAT *engarr;
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static MD_FLOAT *prsarr;
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static MD_FLOAT mvv2e;
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static MD_FLOAT dof_boltz;
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static MD_FLOAT t_scale;
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static MD_FLOAT p_scale;
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static MD_FLOAT e_scale;
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static MD_FLOAT t_act;
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static MD_FLOAT p_act;
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static MD_FLOAT e_act;
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static int mstat;
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/* exported subroutines */
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void setupThermo(Parameter *param, int natoms)
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{
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int maxstat = param->ntimes / param->nstat + 2;
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steparr = (int*) malloc(maxstat * sizeof(int));
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tmparr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
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engarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
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prsarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
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if(param->force_field == FF_LJ) {
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mvv2e = 1.0;
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dof_boltz = (natoms * 3 - 3);
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t_scale = mvv2e / dof_boltz;
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p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd;
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e_scale = 0.5;
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} else {
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mvv2e = 1.036427e-04;
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dof_boltz = (natoms * 3 - 3) * 8.617343e-05;
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t_scale = mvv2e / dof_boltz;
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p_scale = 1.602176e+06 / 3 / param->xprd / param->yprd / param->zprd;
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e_scale = 524287.985533;//16.0;
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param->dtforce /= mvv2e;
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}
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}
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void computeThermo(int iflag, Parameter *param, Atom *atom)
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{
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MD_FLOAT t = 0.0, p;
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MD_FLOAT* vx = atom->vx;
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MD_FLOAT* vy = atom->vy;
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MD_FLOAT* vz = atom->vz;
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for(int i = 0; i < atom->Nlocal; i++) {
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t += (vx[i] * vx[i] + vy[i] * vy[i] + vz[i] * vz[i]) * param->mass;
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}
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t = t * t_scale;
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p = (t * dof_boltz) * p_scale;
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int istep = iflag;
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if(iflag == -1){
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istep = param->ntimes;
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}
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if(iflag == 0){
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mstat = 0;
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}
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steparr[mstat] = istep;
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tmparr[mstat] = t;
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prsarr[mstat] = p;
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mstat++;
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fprintf(stdout, "%i\t%e\t%e\n", istep, t, p);
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}
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void adjustThermo(Parameter *param, Atom *atom)
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{
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/* zero center-of-mass motion */
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MD_FLOAT vxtot = 0.0; MD_FLOAT vytot = 0.0; MD_FLOAT vztot = 0.0;
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MD_FLOAT* vx = atom->vx; MD_FLOAT* vy = atom->vy; MD_FLOAT* vz = atom->vz;
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for(int i = 0; i < atom->Nlocal; i++) {
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vxtot += vx[i];
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vytot += vy[i];
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vztot += vz[i];
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}
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vxtot = vxtot / atom->Natoms;
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vytot = vytot / atom->Natoms;
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vztot = vztot / atom->Natoms;
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for(int i = 0; i < atom->Nlocal; i++) {
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vx[i] -= vxtot;
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vy[i] -= vytot;
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vz[i] -= vztot;
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}
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t_act = 0;
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MD_FLOAT t = 0.0;
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for(int i = 0; i < atom->Nlocal; i++) {
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t += (vx[i] * vx[i] + vy[i] * vy[i] + vz[i] * vz[i]) * param->mass;
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}
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t *= t_scale;
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MD_FLOAT factor = sqrt(param->temp / t);
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for(int i = 0; i < atom->Nlocal; i++) {
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vx[i] *= factor;
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vy[i] *= factor;
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vz[i] *= factor;
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}
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}
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