Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F63806966
compute_ti.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, May 22, 14:57
Size
6 KB
Mime Type
text/x-c
Expires
Fri, May 24, 14:57 (2 d)
Engine
blob
Format
Raw Data
Handle
17784294
Attached To
rLAMMPS lammps
compute_ti.cpp
View Options
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Sai Jayaraman (University of Notre Dame)
------------------------------------------------------------------------- */
#include <mpi.h>
#include "atom.h"
#include <string.h>
#include "compute_ti.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "force.h"
#include "pair.h"
#include "kspace.h"
#include "input.h"
#include "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{PAIR,TAIL,KSPACE};
/* ---------------------------------------------------------------------- */
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), nterms(0), which(NULL), ivar1(NULL), ivar2(NULL),
ilo(NULL), ihi(NULL), var1(NULL), var2(NULL), pptr(NULL), pstyle(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal compute ti command");
peflag = 1;
peratom_flag = 1;
peatomflag = 1;
scalar_flag = 1;
extscalar = 1;
timeflag = 1;
// terms come in triplets
// changed to quadruplets to include atom type
nterms = (narg-3) / 4;
if (narg != 4*nterms + 3) error->all(FLERR,"Illegal compute ti command");
which = new int[nterms];
ivar1 = new int[nterms];
ivar2 = new int[nterms];
ilo = new int[nterms];
ihi = new int[nterms];
var1 = new char*[nterms];
var2 = new char*[nterms];
pptr = new Pair*[nterms];
pstyle = new char*[nterms];
for (int m = 0; m < nterms; m++) pstyle[m] = NULL;
// parse keywords
nterms = 0;
int iarg = 3;
while (iarg < narg) {
if (iarg+4 > narg) error->all(FLERR,"Illegal compute ti command");
if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;
else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
else which[nterms] = PAIR;
int n = strlen(arg[iarg]) + 1;
pstyle[nterms] = new char[n];
strcpy(pstyle[nterms],arg[iarg]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,ilo[nterms],ihi[nterms]);
iarg += 1;
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
var1[nterms] = new char[n];
strcpy(var1[nterms],&arg[iarg+1][2]);
} else error->all(FLERR,"Illegal compute ti command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
var2[nterms] = new char[n];
strcpy(var2[nterms],&arg[iarg+2][2]);
} else error->all(FLERR,"Illegal compute ti command");
nterms++;
iarg += 3;
}
}
/* --------------------------------------------------------------------- */
ComputeTI::~ComputeTI()
{
for (int m = 0; m < nterms; m++) {
delete [] var1[m];
delete [] var2[m];
delete [] pstyle[m];
}
delete [] which;
delete [] ivar1;
delete [] ivar2;
delete [] var1;
delete [] var2;
delete [] ilo;
delete [] ihi;
delete [] pptr;
delete [] pstyle;
}
/* --------------------------------------------------------------------- */
void ComputeTI::init()
{
// setup and error checks
for (int m = 0; m < nterms; m++) {
ivar1[m] = input->variable->find(var1[m]);
ivar2[m] = input->variable->find(var2[m]);
if (ivar1[m] < 0 || ivar2[m] < 0)
error->all(FLERR,"Variable name for compute ti does not exist");
if (!input->variable->equalstyle(ivar1[m]) ||
!input->variable->equalstyle(ivar2[m]))
error->all(FLERR,"Variable for compute ti is invalid style");
if (which[m] == PAIR) {
pptr[m] = force->pair_match(pstyle[m],1);
if (pptr[m] == NULL)
error->all(FLERR,"Compute ti pair style does not exist");
} else if (which[m] == TAIL) {
if (force->pair == NULL || force->pair->tail_flag == 0)
error->all(FLERR,"Compute ti tail when pair style does not "
"compute tail corrections");
} else if (which[m] == KSPACE) {
if (force->kspace == NULL)
error->all(FLERR,"Compute ti kspace style does not exist");
}
}
}
/* --------------------------------------------------------------------- */
double ComputeTI::compute_scalar()
{
double eng,engall,value1,value2;
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
const int nlocal = atom->nlocal;
const int * const type = atom->type;
double dUdl = 0.0;
for (int m = 0; m < nterms; m++) {
int total_flag = 0;
if ((ihi[m]-ilo[m])==atom->ntypes) total_flag = 1;
eng = 0.0;
value1 = input->variable->compute_equal(ivar1[m]);
value2 = input->variable->compute_equal(ivar2[m]);
if (value1 == 0.0) continue;
if (which[m] == PAIR) {
if (total_flag) {
eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
else {
int npair = nlocal;
double *eatom = pptr[m]->eatom;
if (force->newton_pair) npair += atom->nghost;
for (int i = 0; i < npair; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
dUdl += engall/value1 * value2;
} else if (which[m] == TAIL) {
double vol = domain->xprd*domain->yprd*domain->zprd;
if (total_flag)
eng = force->pair->etail / vol;
else {
eng = 0;
for (int it = 1; it <= atom->ntypes; it++) {
int jt;
if ((it >= ilo[m])&&(it <=ihi[m])) jt = it;
else jt = ilo[m];
for (; jt <=ihi[m];jt++) {
if ((force->pair->tail_flag)&&(force->pair->setflag[it][jt])) {
force->pair->init_one(it,jt);
eng += force->pair->etail_ij;
}
if (it !=jt) eng += force->pair->etail_ij;
}
}
eng /= vol;
}
dUdl += eng/value1 * value2;
} else if (which[m] == KSPACE) {
if (total_flag)
eng = force->kspace->energy;
else {
double *eatom = force->kspace->eatom;
for(int i = 0; i < nlocal; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
eng = engall;
}
dUdl += eng/value1 * value2;
}
}
scalar = dUdl;
return scalar;
}
Event Timeline
Log In to Comment