MD-Bench/common/thermo.c

/*
 * Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
 * All rights reserved. This file is part of MD-Bench.
 * Use of this source code is governed by a LGPL-3.0
 * license that can be found in the LICENSE file.
 */
#include <stdlib.h>
#include <stdio.h>
#include <math.h>

#include <thermo.h>
#include <util.h>
#include <mpi.h>

static int *steparr;
static MD_FLOAT *tmparr;
static MD_FLOAT *engarr;
static MD_FLOAT *prsarr;
static MD_FLOAT mvv2e;
static MD_FLOAT dof_boltz;
static MD_FLOAT t_scale;
static MD_FLOAT p_scale;
static MD_FLOAT e_scale;
static MD_FLOAT t_act;
static MD_FLOAT p_act;
static MD_FLOAT e_act;
static int mstat;
static MPI_Datatype type = (sizeof(MD_FLOAT) == 4) ? MPI_FLOAT : MPI_DOUBLE;

/* exported subroutines */
void setupThermo(Parameter *param, int natoms)
{
    int maxstat = param->ntimes / param->nstat + 2;

    steparr = (int*) malloc(maxstat * sizeof(int));
    tmparr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
    engarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
    prsarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));

    if(param->force_field == FF_LJ) {
        mvv2e = 1.0;
        dof_boltz = (natoms * 3 - 3);
        t_scale = mvv2e / dof_boltz;
        p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd;
        e_scale = 0.5;
    } else if(param->force_field == FF_EAM) {
        mvv2e = 1.036427e-04;
        dof_boltz = (natoms * 3 - 3) * 8.617343e-05;
        t_scale = mvv2e / dof_boltz;
        p_scale = 1.602176e+06 / 3 / param->xprd / param->yprd / param->zprd;
        e_scale = 524287.985533;//16.0;
        param->dtforce /= mvv2e;
    }
}

void computeThermo(int iflag, Parameter *param, Atom *atom)
{
    MD_FLOAT t_sum = 0.0, t = 0.0, p;
    int me; 

    MPI_Comm_rank(MPI_COMM_WORLD, &me);

    for(int i = 0; i < atom->Nlocal; i++) {
        t += (atom_vx(i) * atom_vx(i) + atom_vy(i) * atom_vy(i) + atom_vz(i) * atom_vz(i)) * param->mass;
    }

    MPI_Reduce(&t, &t_sum, 1, type, MPI_SUM, 0 ,MPI_COMM_WORLD);
    if(me == 0)
    {
        t = t_sum * t_scale;
        p = (t * dof_boltz) * p_scale;
        int istep = iflag;

        if(iflag == -1){
            istep = param->ntimes;
        }
        if(iflag == 0){
            mstat = 0;
        }

        steparr[mstat] = istep;
        tmparr[mstat] = t;
        prsarr[mstat] = p;
        mstat++;
        fprintf(stdout, "%i\t%e\t%e\n", istep, t, p);
    }
}

void adjustThermo(Parameter *param, Atom *atom)
{
    /* zero center-of-mass motion */
    MD_FLOAT vxtot = 0.0; MD_FLOAT vytot = 0.0; MD_FLOAT vztot = 0.0;
    MD_FLOAT v_sum[3], vtot[3];  
    
    for(int i = 0; i < atom->Nlocal; i++) {
        vxtot += atom_vx(i);
        vytot += atom_vy(i);
        vztot += atom_vz(i);
    }
    
    vtot[0] = vxtot; vtot[1] = vytot; vtot[2] = vztot;  

    MPI_Allreduce(vtot, v_sum, 3, type, MPI_SUM, MPI_COMM_WORLD);
    
    vxtot = v_sum[0] / atom->Natoms;
    vytot = v_sum[1] / atom->Natoms;
    vztot = v_sum[2] / atom->Natoms;

    for(int i = 0; i < atom->Nlocal; i++) {
        atom_vx(i) -= vxtot;
        atom_vy(i) -= vytot;
        atom_vz(i) -= vztot;
    }
   
    MD_FLOAT t = 0.0;
    MD_FLOAT t_sum = 0.0;

    for(int i = 0; i < atom->Nlocal; i++) {
        t += (atom_vx(i) * atom_vx(i) + atom_vy(i) * atom_vy(i) + atom_vz(i) * atom_vz(i)) * param->mass;
    }

    MPI_Allreduce(&t, &t_sum, 1,type, MPI_SUM,MPI_COMM_WORLD);

    t = t_sum; 
    t *= t_scale;
    MD_FLOAT factor = sqrt(param->temp / t);

    for(int i = 0; i < atom->Nlocal; i++) {
        atom_vx(i) *= factor;
        atom_vy(i) *= factor;
        atom_vz(i) *= factor;
    }
}