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lammps/src/compute_temp_profile.cpp
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compute_temp_profile.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "stdlib.h"
#include "string.h"
#include "compute_temp_profile.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "group.h"
#include "modify.h"
#include "fix.h"
#include "domain.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{TENSOR,BIN};
/* ---------------------------------------------------------------------- */
ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 7) error->all(FLERR,"Illegal compute temp/profile command");
scalar_flag = 1;
extscalar = 0;
tempflag = 1;
tempbias = 1;
xflag = force->inumeric(FLERR,arg[3]);
yflag = force->inumeric(FLERR,arg[4]);
zflag = force->inumeric(FLERR,arg[5]);
if (zflag && domain->dimension == 2)
error->all(FLERR,"Compute temp/profile cannot use vz for 2d systemx");
ncount = 0;
ivx = ivy = ivz = 0;
if (xflag) ivx = ncount++;
if (yflag) ivy = ncount++;
if (zflag) ivz = ncount++;
ncount += 2;
nbinx = nbiny = nbinz = 1;
int iarg = 6;
if (strcmp(arg[iarg],"x") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command");
nbinx = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command");
nbiny = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinz = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"xy") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command");
nbinx = force->inumeric(FLERR,arg[iarg+1]);
nbiny = force->inumeric(FLERR,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbiny = force->inumeric(FLERR,arg[iarg+1]);
nbinz = force->inumeric(FLERR,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinx = force->inumeric(FLERR,arg[iarg+1]);
nbinz = force->inumeric(FLERR,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"xyz") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems");
nbinx = force->inumeric(FLERR,arg[iarg+1]);
nbiny = force->inumeric(FLERR,arg[iarg+2]);
nbinz = force->inumeric(FLERR,arg[iarg+3]);
iarg += 4;
} else error->all(FLERR,"Illegal compute temp/profile command");
// optional keywords
outflag = TENSOR;
while (iarg < narg) {
if (strcmp(arg[iarg],"out") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute temp/profile command");
if (strcmp(arg[iarg+1],"tensor") == 0) outflag = TENSOR;
else if (strcmp(arg[iarg+1],"bin") == 0) outflag = BIN;
else error->all(FLERR,"Illegal compute temp/profile command");
iarg += 2;
} else error->all(FLERR,"Illegal compute temp/profile command");
}
// setup
nbins = nbinx*nbiny*nbinz;
if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command");
memory->create(vbin,nbins,ncount,"temp/profile:vbin");
memory->create(binave,nbins,ncount,"temp/profile:binave");
if (outflag == TENSOR) {
vector_flag = 1;
size_vector = 6;
extvector = 1;
vector = new double[size_vector];
} else {
array_flag = 1;
size_array_rows = nbins;
size_array_cols = 2;
extarray = 0;
memory->create(tbin,nbins,"temp/profile:tbin");
memory->create(tbinall,nbins,"temp/profile:tbinall");
memory->create(array,nbins,2,"temp/profile:array");
}
maxatom = 0;
bin = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeTempProfile::~ComputeTempProfile()
{
memory->destroy(vbin);
memory->destroy(binave);
memory->destroy(bin);
if (outflag == TENSOR) delete [] vector;
else {
memory->destroy(tbin);
memory->destroy(tbinall);
memory->destroy(array);
}
}
/* ---------------------------------------------------------------------- */
void ComputeTempProfile::init()
{
fix_dof = -1;
dof_compute();
// ptrs to domain data
box_change = domain->box_change;
triclinic = domain->triclinic;
periodicity = domain->periodicity;
if (triclinic) {
boxlo = domain->boxlo_lamda;
boxhi = domain->boxhi_lamda;
prd = domain->prd_lamda;
} else {
boxlo = domain->boxlo;
boxhi = domain->boxhi;
prd = domain->prd;
}
if (!box_change) bin_setup();
}
/* ---------------------------------------------------------------------- */
void ComputeTempProfile::setup()
{
fix_dof = -1;
dof_compute();
}
/* ---------------------------------------------------------------------- */
void ComputeTempProfile::dof_compute()
{
if (fix_dof) adjust_dof_fix();
double natoms = group->count(igroup);
int nper = domain->dimension;
dof = nper * natoms;
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
/* ---------------------------------------------------------------------- */
double ComputeTempProfile::compute_scalar()
{
int ibin;
double vthermal[3];
invoked_scalar = update->ntimestep;
bin_average();
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) vthermal[0] = v[i][0] - binave[ibin][ivx];
else vthermal[0] = v[i][0];
if (yflag) vthermal[1] = v[i][1] - binave[ibin][ivy];
else vthermal[1] = v[i][1];
if (zflag) vthermal[2] = v[i][2] - binave[ibin][ivz];
else vthermal[2] = v[i][2];
if (rmass)
t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * rmass[i];
else
t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * mass[type[i]];
}
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
scalar *= tfactor;
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputeTempProfile::compute_vector()
{
int i,ibin;
double vthermal[3];
invoked_vector = update->ntimestep;
bin_average();
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) vthermal[0] = v[i][0] - binave[ibin][ivx];
else vthermal[0] = v[i][0];
if (yflag) vthermal[1] = v[i][1] - binave[ibin][ivy];
else vthermal[1] = v[i][1];
if (zflag) vthermal[2] = v[i][2] - binave[ibin][ivz];
else vthermal[2] = v[i][2];
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
t[0] += massone * vthermal[0]*vthermal[0];
t[1] += massone * vthermal[1]*vthermal[1];
t[2] += massone * vthermal[2]*vthermal[2];
t[3] += massone * vthermal[0]*vthermal[1];
t[4] += massone * vthermal[0]*vthermal[2];
t[5] += massone * vthermal[1]*vthermal[2];
}
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
}
/* ---------------------------------------------------------------------- */
void ComputeTempProfile::compute_array()
{
int i,ibin;
double vthermal[3];
invoked_array = update->ntimestep;
bin_average();
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (i = 0; i < nbins; i++) tbin[i] = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) vthermal[0] = v[i][0] - binave[ibin][ivx];
else vthermal[0] = v[i][0];
if (yflag) vthermal[1] = v[i][1] - binave[ibin][ivy];
else vthermal[1] = v[i][1];
if (zflag) vthermal[2] = v[i][2] - binave[ibin][ivz];
else vthermal[2] = v[i][2];
if (rmass)
tbin[ibin] += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * rmass[i];
else
tbin[ibin] += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * mass[type[i]];
}
MPI_Allreduce(tbin,tbinall,nbins,MPI_DOUBLE,MPI_SUM,world);
int nper = domain->dimension;
for (i = 0; i < nbins; i++) {
array[i][0] = binave[i][ncount-1];
if (array[i][0] > 0.0) {
dof = nper*array[i][0] - extra_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
array[i][1] = tfactor*tbinall[i];
} else array[i][1] = 0.0;
}
}
/* ----------------------------------------------------------------------
remove velocity bias from atom I to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempProfile::remove_bias(int i, double *v)
{
int ibin = bin[i];
if (xflag) v[0] -= binave[ibin][ivx];
if (yflag) v[1] -= binave[ibin][ivy];
if (zflag) v[2] -= binave[ibin][ivz];
}
/* ----------------------------------------------------------------------
remove velocity bias from all atoms to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempProfile::remove_bias_all()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int ibin;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) v[i][0] -= binave[ibin][ivx];
if (yflag) v[i][1] -= binave[ibin][ivy];
if (zflag) v[i][2] -= binave[ibin][ivz];
}
}
/* ----------------------------------------------------------------------
add back in velocity bias to atom I removed by remove_bias()
assume remove_bias() was previously called
------------------------------------------------------------------------- */
void ComputeTempProfile::restore_bias(int i, double *v)
{
int ibin = bin[i];
if (xflag) v[0] += binave[ibin][ivx];
if (yflag) v[1] += binave[ibin][ivy];
if (zflag) v[2] += binave[ibin][ivz];
}
/* ----------------------------------------------------------------------
add back in velocity bias to all atoms removed by remove_bias_all()
assume remove_bias_all() was previously called
------------------------------------------------------------------------- */
void ComputeTempProfile::restore_bias_all()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int ibin;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) v[i][0] += binave[ibin][ivx];
if (yflag) v[i][1] += binave[ibin][ivy];
if (zflag) v[i][2] += binave[ibin][ivz];
}
}
/* ----------------------------------------------------------------------
compute average COM velocity in each bin
------------------------------------------------------------------------- */
void ComputeTempProfile::bin_average()
{
int i,j,ibin;
if (box_change) bin_setup();
bin_assign();
// clear bins, including particle mass and count
for (i = 0; i < nbins; i++)
for (j = 0; j < ncount; j++)
vbin[i][j] = 0.0;
// sum each particle's mass-weighted velocity, mass, count to appropriate bin
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *mask = atom->mask;
int *type = atom->type;
int nlocal = atom->nlocal;
int nc2 = ncount-2;
int nc1 = ncount-1;
if (rmass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
if (xflag) vbin[ibin][ivx] += rmass[i]*v[i][0];
if (yflag) vbin[ibin][ivy] += rmass[i]*v[i][1];
if (zflag) vbin[ibin][ivz] += rmass[i]*v[i][2];
vbin[ibin][nc2] += rmass[i];
vbin[ibin][nc1] += 1.0;
}
} else {
double onemass;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ibin = bin[i];
onemass = mass[type[i]];
if (xflag) vbin[ibin][ivx] += onemass*v[i][0];
if (yflag) vbin[ibin][ivy] += onemass*v[i][1];
if (zflag) vbin[ibin][ivz] += onemass*v[i][2];
vbin[ibin][nc2] += onemass;
vbin[ibin][nc1] += 1.0;
}
}
// sum bins across processors
MPI_Allreduce(vbin[0],binave[0],nbins*ncount,MPI_DOUBLE,MPI_SUM,world);
// compute ave COM velocity in each bin, checking for no particles
for (i = 0; i < nbins; i++)
if (binave[i][nc1] > 0.0)
for (j = 0; j < nc2; j++)
binave[i][j] /= binave[i][nc2];
}
/* ----------------------------------------------------------------------
set bin sizes, redo if box size changes
------------------------------------------------------------------------- */
void ComputeTempProfile::bin_setup()
{
invdelta[0] = nbinx / prd[0];
invdelta[1] = nbiny / prd[1];
invdelta[2] = nbinz / prd[2];
}
/* ----------------------------------------------------------------------
assign all atoms to bins
------------------------------------------------------------------------- */
void ComputeTempProfile::bin_assign()
{
// reallocate bin array if necessary
if (atom->nlocal > maxatom) {
maxatom = atom->nmax;
memory->destroy(bin);
memory->create(bin,maxatom,"temp/profile:bin");
}
// assign each atom to a bin, accounting for PBC
// if triclinic, do this in lamda space
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int ibinx,ibiny,ibinz;
double coord;
if (triclinic) domain->x2lamda(nlocal);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (nbinx > 1) {
coord = x[i][0];
if (periodicity[0]) {
if (coord < boxlo[0]) coord += prd[0];
if (coord >= boxhi[0]) coord -= prd[0];
}
ibinx = static_cast<int> ((coord - boxlo[0]) * invdelta[0]);
ibinx = MAX(ibinx,0);
ibinx = MIN(ibinx,nbinx-1);
} else ibinx = 0;
if (nbiny > 1) {
coord = x[i][1];
if (periodicity[1]) {
if (coord < boxlo[1]) coord += prd[1];
if (coord >= boxhi[1]) coord -= prd[1];
}
ibiny = static_cast<int> ((coord - boxlo[1]) * invdelta[1]);
ibiny = MAX(ibiny,0);
ibiny = MIN(ibiny,nbiny-1);
} else ibiny = 0;
if (nbinz > 1) {
coord = x[i][2];
if (periodicity[2]) {
if (coord < boxlo[2]) coord += prd[2];
if (coord >= boxhi[2]) coord -= prd[2];
}
ibinz = static_cast<int> ((coord - boxlo[2]) * invdelta[2]);
ibinz = MAX(ibinz,0);
ibinz = MIN(ibinz,nbinz-1);
} else ibinz = 0;
bin[i] = nbinx*nbiny*ibinz + nbinx*ibiny + ibinx;
}
if (triclinic) domain->lamda2x(nlocal);
}
/* ---------------------------------------------------------------------- */
double ComputeTempProfile::memory_usage()
{
double bytes = maxatom * sizeof(int);
bytes += nbins*ncount * sizeof(double);
return bytes;
}
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