lammps/src/RHEO/compute_rheo_grad.cpp

// clang-format off
/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing authors:
   Joel Clemmer (SNL), Thomas O'Connor (CMU)
----------------------------------------------------------------------- */

#include "compute_rheo_grad.h"

#include "atom.h"
#include "comm.h"
#include "compute_rheo_kernel.h"
#include "compute_rheo_interface.h"
#include "domain.h"
#include "error.h"
#include "fix_rheo.h"
#include "force.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "update.h"

#include <cmath>

using namespace LAMMPS_NS;
using namespace RHEO_NS;

enum{COMMGRAD, COMMFIELD};

/* ---------------------------------------------------------------------- */

ComputeRHEOGrad::ComputeRHEOGrad(LAMMPS *lmp, int narg, char **arg) :
  Compute(lmp, narg, arg), gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr),
  fix_rheo(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
  list(nullptr)
{
  if (narg < 4) error->all(FLERR,"Illegal compute rheo/grad command");

  velocity_flag = energy_flag = rho_flag = eta_flag = 0;
  for (int iarg = 3; iarg < narg; iarg++) {
    if (strcmp(arg[iarg], "velocity") == 0) velocity_flag = 1;
    else if (strcmp(arg[iarg], "rho") == 0) rho_flag = 1;
    else if (strcmp(arg[iarg], "energy") == 0) energy_flag = 1;
    else if (strcmp(arg[iarg], "viscosity") == 0) eta_flag = 1;
    else error->all(FLERR, "Illegal compute rheo/grad command, {}", arg[iarg]);
  }

  ncomm_grad = 0;
  ncomm_field = 0;
  comm_reverse = 0;

  int dim = domain->dimension;
  if (velocity_flag) {
    ncomm_grad += dim * dim;
    ncomm_field += dim;
    comm_reverse += dim * dim;
  }

  if (rho_flag) {
    ncomm_grad += dim;
    ncomm_field += 1;
    comm_reverse += dim;
  }

  if (energy_flag) {
    ncomm_grad += dim;
    ncomm_field += 1;
    comm_reverse += dim;
  }

  if (eta_flag) {
    ncomm_grad += dim;
    comm_reverse += dim;
  }

  comm_forward = ncomm_grad;

  nmax_store = 0;
  grow_arrays(atom->nmax);

}

/* ---------------------------------------------------------------------- */

ComputeRHEOGrad::~ComputeRHEOGrad()
{
  memory->destroy(gradv);
  memory->destroy(gradr);
  memory->destroy(grade);
  memory->destroy(gradn);
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::init()
{
  cut = fix_rheo->cut;
  cutsq = cut * cut;
  rho0 = fix_rheo->rho0;
  interface_flag = fix_rheo->interface_flag;
  compute_kernel = fix_rheo->compute_kernel;
  compute_interface = fix_rheo->compute_interface;

  remap_v_flag = domain->deform_vremap;

  neighbor->add_request(this, NeighConst::REQ_DEFAULT);
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::init_list(int /*id*/, NeighList *ptr)
{
  list = ptr;
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::compute_peratom()
{
  int i, j, k, ii, jj, jnum, itype, jtype, a, b, fluidi, fluidj;
  double xtmp, ytmp, ztmp, delx, dely, delz;
  double rsq, rhoi, rhoj, Voli, Volj, drho, de, deta;
  double vi[3], vj[3], vij[3];
  double *dWij, *dWji;

  int inum, *ilist, *numneigh, **firstneigh;
  int *jlist;
  int nlocal = atom->nlocal;

  double **x = atom->x;
  double **v = atom->v;
  double *rho = atom->rho;
  double *energy = atom->esph;
  double *viscosity = atom->viscosity;
  int *status = atom->rheo_status;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int newton = force->newton;
  int dim = domain->dimension;

  inum = list->inum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;

  // initialize arrays
  if (atom->nmax > nmax_store) grow_arrays(atom->nmax);

  for (i = 0; i < nmax_store; i++) {
    if (velocity_flag) {
      for (k = 0; k < dim * dim; k++)
        gradv[i][k] = 0.0;
    }
    if (rho_flag) {
      for (k = 0; k < dim; k++)
        gradr[i][k] = 0.0;
    }
    if (energy_flag) {
      for (k = 0; k < dim; k++)
        grade[i][k] = 0.0;
    }
    if (eta_flag) {
      for (k = 0; k < dim; k++)
        gradn[i][k] = 0.0;
    }
  }

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    itype = type[i];
    fluidi = !(status[i] & PHASECHECK);
    jlist = firstneigh[i];
    jnum = numneigh[i];

    for (jj = 0; jj < jnum; jj++) {
      j = jlist[jj];
      j &= NEIGHMASK;

      jtype = type[j];
      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx * delx + dely * dely + delz * delz;

      if (rsq < cutsq) {
        fluidj = !(status[j] & PHASECHECK);

        rhoi = rho[i];
        rhoj = rho[j];

        vi[0] = v[i][0];
        vi[1] = v[i][1];
        vi[2] = v[i][2];

        vj[0] = v[j][0];
        vj[1] = v[j][1];
        vj[2] = v[j][2];

        // Add corrections for walls
        if (interface_flag) {
          if (fluidi && (!fluidj)) {
            compute_interface->correct_v(vj, vi, j, i);
            rhoj = compute_interface->correct_rho(j, i);
          } else if ((!fluidi) && fluidj) {
            compute_interface->correct_v(vi, vj, i, j);
            rhoi = compute_interface->correct_rho(i, j);
          } else if ((!fluidi) && (!fluidj)) {
            rhoi = rho0[itype];
            rhoj = rho0[jtype];
          }
        }

        if (rmass) {
          Voli = rmass[i] / rhoi;
          Volj = rmass[j] / rhoj;
        } else {
          Voli = mass[itype] / rhoi;
          Volj = mass[jtype] / rhoj;
        }

        vij[0] = vi[0] - vj[0];
        vij[1] = vi[1] - vj[1];
        vij[2] = vi[2] - vj[2];

        if (rho_flag) drho = rhoi - rhoj;
        if (energy_flag) de = energy[i] - energy[j];
        if (eta_flag) deta = viscosity[i] - viscosity[j];

        compute_kernel->calc_dw(i, j, delx, dely, delz, sqrt(rsq));
        dWij = compute_kernel->dWij;
        dWji = compute_kernel->dWji;

        for (a = 0; a < dim; a++) {
          for (b = 0; b < dim; b++) {
            if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz
              gradv[i][a * dim + b] -= vij[a] * Volj * dWij[b];
          }

          if (rho_flag) // P,x  P,y  P,z
            gradr[i][a] -= drho * Volj * dWij[a];

          if (energy_flag) // e,x  e,y  e,z
            grade[i][a] -= de * Volj * dWij[a];

          if (eta_flag) // n,x  n,y  n,z
            gradn[i][a] -= deta * Volj * dWij[a];
        }

        if (newton || j < nlocal) {
          for (a = 0; a < dim; a++) {
            for (b = 0; b < dim; b++) {
              if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz
                gradv[j][a * dim + b] += vij[a] * Voli * dWji[b];
            }

            if (rho_flag) // P,x  P,y  P,z
              gradr[j][a] += drho * Voli * dWji[a];

            if (energy_flag) // e,x  e,y  e,z
              grade[j][a] += de * Voli * dWji[a];

            if (eta_flag) // n,x  n,y  n,z
              gradn[j][a] += deta * Voli * dWji[a];
          }
        }
      }
    }
  }

  if (newton) comm->reverse_comm(this);
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::forward_gradients()
{
  comm_stage = COMMGRAD;
  comm_forward = ncomm_grad;
  comm->forward_comm(this);
}


/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::forward_fields()
{
  comm_stage = COMMFIELD;
  comm_forward = ncomm_field;
  comm->forward_comm(this);
}

/* ---------------------------------------------------------------------- */

int ComputeRHEOGrad::pack_forward_comm(int n, int *list, double *buf,
                                        int pbc_flag, int *pbc)
{
  int i,j,k,m;
  int *mask = atom->mask;
  double *rho = atom->rho;
  double *energy = atom->esph;
  double **v = atom->v;
  int dim = domain->dimension;
  double *h_rate = domain->h_rate;
  int deform_groupbit = domain->deform_groupbit;
  double dv[3];

  if (remap_v_flag) {
    dv[0] = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4];
    dv[1] = pbc[1] * h_rate[1] + pbc[3] * h_rate[3];
    dv[2] = pbc[2] * h_rate[2];
  }

  m = 0;

  for (i = 0; i < n; i++) {
    j = list[i];
    if (comm_stage == COMMGRAD) {

      if (velocity_flag)
        for (k = 0; k < dim * dim; k++)
          buf[m++] = gradv[j][k];

      if (rho_flag)
        for (k = 0; k < dim; k++)
          buf[m++] = gradr[j][k];

      if (energy_flag)
        for (k = 0; k < dim; k++)
          buf[m++] = grade[j][k];

      if (eta_flag)
        for (k = 0; k < dim; k++)
          buf[m++] = gradn[j][k];

    } else if (comm_stage == COMMFIELD) {

      if (velocity_flag) {
        if (remap_v_flag && pbc_flag && (mask[j] & deform_groupbit)) {
          for (k = 0; k < dim; k++)
            buf[m++] = v[j][k] + dv[k];
        } else {
          for (k = 0; k < dim; k++)
            buf[m++] = v[j][k];
        }
      }

      if (rho_flag)
        buf[m++] = rho[j];

      if (energy_flag)
        buf[m++] = energy[j];
    }
  }
  return m;
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::unpack_forward_comm(int n, int first, double *buf)
{
  int i, k, m, last;
  double *rho = atom->rho;
  double *energy = atom->esph;  double **v = atom->v;
  int dim = domain->dimension;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    if (comm_stage == COMMGRAD) {
      if (velocity_flag)
        for (k = 0; k < dim * dim; k++)
          gradv[i][k] = buf[m++];

      if (rho_flag)
        for (k = 0; k < dim; k++)
          gradr[i][k] = buf[m++];

      if (energy_flag)
        for (k = 0; k < dim; k++)
          grade[i][k] = buf[m++];

      if (eta_flag)
        for (k = 0; k < dim; k++)
          gradn[i][k] = buf[m++];

    } else if (comm_stage == COMMFIELD) {
      if (velocity_flag)
        for (k = 0; k < dim; k++)
          v[i][k] = buf[m++];

      if (rho_flag)
        rho[i] = buf[m++];

      if (energy_flag)
        energy[i] = buf[m++];
    }
  }
}

/* ---------------------------------------------------------------------- */

int ComputeRHEOGrad::pack_reverse_comm(int n, int first, double *buf)
{
  int i,k,m,last;
  int dim = domain->dimension;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    if (velocity_flag)
      for (k = 0; k < dim * dim; k++)
        buf[m++] = gradv[i][k];

    if (rho_flag)
      for (k = 0; k < dim; k++)
        buf[m++] = gradr[i][k];

    if (energy_flag)
      for (k = 0; k < dim; k++)
        buf[m++] = grade[i][k];

    if (eta_flag)
      for (k = 0; k < dim; k++)
        buf[m++] = gradn[i][k];
  }
  return m;
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::unpack_reverse_comm(int n, int *list, double *buf)
{
  int i,k,j,m;
  int dim = domain->dimension;

  m = 0;
  for (i = 0; i < n; i++) {
    j = list[i];
    if (velocity_flag)
      for (k = 0; k < dim * dim; k++)
        gradv[j][k] += buf[m++];

    if (rho_flag)
      for (k = 0; k < dim; k++)
        gradr[j][k] += buf[m++];

    if (energy_flag)
      for (k = 0; k < dim; k++)
        grade[j][k] += buf[m++];

    if (eta_flag)
      for (k = 0; k < dim; k++)
        gradn[j][k] += buf[m++];
  }
}

/* ---------------------------------------------------------------------- */

void ComputeRHEOGrad::grow_arrays(int nmax)
{
  int dim = domain->dimension;
  if (velocity_flag)
    memory->grow(gradv, nmax, dim * dim, "rheo:grad_v");

  if (rho_flag)
    memory->grow(gradr, nmax, dim, "rheo:grad_rho");

  if (energy_flag)
    memory->grow(grade, nmax, dim, "rheo:grad_energy");

  if (eta_flag)
    memory->grow(gradn, nmax, dim, "rheo:grad_eta");
  nmax_store = nmax;
}

/* ---------------------------------------------------------------------- */

double ComputeRHEOGrad::memory_usage()
{
  double bytes = 0.0;
  int dim = domain->dimension;

  if (velocity_flag)
    bytes = (size_t) nmax_store * dim * dim * sizeof(double);

  if (rho_flag)
    bytes = (size_t) nmax_store * dim * sizeof(double);

  if (energy_flag)
    bytes = (size_t) nmax_store * dim * sizeof(double);

  if (eta_flag)
    bytes = (size_t) nmax_store * dim * sizeof(double);

  return bytes;
}