134 lines
3.6 KiB
C
134 lines
3.6 KiB
C
/*
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* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
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* All rights reserved. This file is part of MD-Bench.
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* Use of this source code is governed by a LGPL-3.0
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* license that can be found in the LICENSE file.
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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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#include <mpi.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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static MPI_Datatype type = (sizeof(MD_FLOAT) == 4) ? MPI_FLOAT : MPI_DOUBLE;
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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 if(param->force_field == FF_EAM) {
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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_sum = 0.0, t = 0.0, p;
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int me;
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MPI_Comm_rank(MPI_COMM_WORLD, &me);
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for(int i = 0; i < atom->Nlocal; i++) {
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t += (atom_vx(i) * atom_vx(i) + atom_vy(i) * atom_vy(i) + atom_vz(i) * atom_vz(i)) * param->mass;
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}
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MPI_Reduce(&t, &t_sum, 1, type, MPI_SUM, 0 ,MPI_COMM_WORLD);
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if(me == 0)
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{
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t = t_sum * 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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}
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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 v_sum[3], vtot[3];
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for(int i = 0; i < atom->Nlocal; i++) {
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vxtot += atom_vx(i);
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vytot += atom_vy(i);
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vztot += atom_vz(i);
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}
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vtot[0] = vxtot; vtot[1] = vytot; vtot[2] = vztot;
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MPI_Allreduce(vtot, v_sum, 3, type, MPI_SUM, MPI_COMM_WORLD);
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vxtot = v_sum[0] / atom->Natoms;
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vytot = v_sum[1] / atom->Natoms;
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vztot = v_sum[2] / atom->Natoms;
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for(int i = 0; i < atom->Nlocal; i++) {
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atom_vx(i) -= vxtot;
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atom_vy(i) -= vytot;
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atom_vz(i) -= vztot;
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}
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MD_FLOAT t = 0.0;
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MD_FLOAT t_sum = 0.0;
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for(int i = 0; i < atom->Nlocal; i++) {
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t += (atom_vx(i) * atom_vx(i) + atom_vy(i) * atom_vy(i) + atom_vz(i) * atom_vz(i)) * param->mass;
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}
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MPI_Allreduce(&t, &t_sum, 1,type, MPI_SUM,MPI_COMM_WORLD);
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t = t_sum;
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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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atom_vx(i) *= factor;
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atom_vy(i) *= factor;
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atom_vz(i) *= factor;
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}
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}
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