git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10368 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/MISC/compute_ti.cpp
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241
src/MISC/compute_ti.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Sai Jayaraman (University of Notre Dame)
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------------------------------------------------------------------------- */
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#include "mpi.h"
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#include "atom.h"
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#include "string.h"
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#include "compute_ti.h"
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#include "update.h"
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#include "modify.h"
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#include "domain.h"
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#include "force.h"
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#include "pair.h"
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#include "kspace.h"
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#include "input.h"
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#include "variable.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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enum{PAIR,TAIL,KSPACE};
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/* ---------------------------------------------------------------------- */
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ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg < 4) error->all(FLERR,"Illegal compute ti command");
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peflag = 1;
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peratom_flag = 1;
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peatomflag = 1;
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scalar_flag = 1;
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extscalar = 1;
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timeflag = 1;
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// terms come in triplets
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// changed to quadruplets to include atom type
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nterms = (narg-3) / 4;
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if (narg != 4*nterms + 3) error->all(FLERR,"Illegal compute ti command");
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which = new int[nterms];
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ivar1 = new int[nterms];
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ivar2 = new int[nterms];
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ilo = new int[nterms];
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ihi = new int[nterms];
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var1 = new char*[nterms];
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var2 = new char*[nterms];
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pptr = new Pair*[nterms];
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pstyle = new char*[nterms];
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for (int m = 0; m < nterms; m++) pstyle[m] = NULL;
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// parse keywords
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nterms = 0;
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int iarg = 3;
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while (iarg < narg) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal compute ti command");
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if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;
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else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
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else which[nterms] = PAIR;
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int n = strlen(arg[iarg]) + 1;
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pstyle[nterms] = new char[n];
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strcpy(pstyle[nterms],arg[iarg]);
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force->bounds(arg[iarg+1],atom->ntypes,ilo[nterms],ihi[nterms]);
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iarg += 1;
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if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
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int n = strlen(&arg[iarg+1][2]) + 1;
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var1[nterms] = new char[n];
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strcpy(var1[nterms],&arg[iarg+1][2]);
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} else error->all(FLERR,"Illegal compute ti command");
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if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
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int n = strlen(&arg[iarg+2][2]) + 1;
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var2[nterms] = new char[n];
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strcpy(var2[nterms],&arg[iarg+2][2]);
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} else error->all(FLERR,"Illegal compute ti command");
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nterms++;
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iarg += 3;
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}
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}
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/* --------------------------------------------------------------------- */
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ComputeTI::~ComputeTI()
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{
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for (int m = 0; m < nterms; m++) {
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delete [] var1[m];
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delete [] var2[m];
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delete [] pstyle[m];
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}
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delete [] which;
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delete [] ivar1;
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delete [] ivar2;
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delete [] var1;
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delete [] var2;
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delete [] ilo;
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delete [] ihi;
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delete [] pptr;
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delete [] pstyle;
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}
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/* --------------------------------------------------------------------- */
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void ComputeTI::init()
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{
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// setup and error checks
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for (int m = 0; m < nterms; m++) {
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ivar1[m] = input->variable->find(var1[m]);
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ivar2[m] = input->variable->find(var2[m]);
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if (ivar1[m] < 0 || ivar2 < 0)
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error->all(FLERR,"Variable name for compute ti does not exist");
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if (!input->variable->equalstyle(ivar1[m]) ||
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!input->variable->equalstyle(ivar2[m]))
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error->all(FLERR,"Variable for compute ti is invalid style");
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if (which[m] == PAIR) {
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pptr[m] = force->pair_match(pstyle[m],1);
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if (pptr[m] == NULL)
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error->all(FLERR,"Compute ti pair style does not exist");
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} else if (which[m] == TAIL) {
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if (force->pair == NULL || force->pair->tail_flag == 0)
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error->all(FLERR,"Compute ti tail when pair style does not "
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"compute tail corrections");
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} else if (which[m] == KSPACE) {
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if (force->kspace == NULL)
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error->all(FLERR,"Compute ti kspace style does not exist");
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}
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}
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}
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/* --------------------------------------------------------------------- */
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double ComputeTI::compute_scalar()
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{
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double eng,engall,value1,value2;
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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double dUdl = 0.0;
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for (int m = 0; m < nterms; m++) {
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int total_flag = 0;
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if ((ihi[m]-ilo[m])==atom->ntypes) total_flag = 1;
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eng = 0.0;
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value1 = input->variable->compute_equal(ivar1[m]);
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value2 = input->variable->compute_equal(ivar2[m]);
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if (value1 == 0.0) continue;
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if (which[m] == PAIR) {
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int ntypes = atom->ntypes;
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int *mask = atom->mask;
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if (total_flag) {
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eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;
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MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
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}
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else {
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int nlocal = atom->nlocal;
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int npair = nlocal;
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int *mask = atom->mask;
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int *type = atom->type;
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double *eatom = pptr[m]->eatom;
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if (force->newton) npair += atom->nghost;
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for (int i = 0; i < npair; i++)
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if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
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MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
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}
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dUdl += engall/value1 * value2;
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} else if (which[m] == TAIL) {
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double vol = domain->xprd*domain->yprd*domain->zprd;
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if (total_flag)
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eng = force->pair->etail / vol;
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else {
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eng = 0;
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for (int it = 1; it <= atom->ntypes; it++) {
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int jt;
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if ((it >= ilo[m])&&(it <=ihi[m])) jt = it;
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else jt = ilo[m];
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for (; jt <=ihi[m];jt++) {
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if ((force->pair->tail_flag)&&(force->pair->setflag[it][jt])) {
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double cut = force->pair->init_one(it,jt);
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eng += force->pair->etail_ij;
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}
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if (it !=jt) eng += force->pair->etail_ij;
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}
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}
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eng /= vol;
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}
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dUdl += eng/value1 * value2;
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} else if (which[m] == KSPACE) {
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int ntypes = atom->ntypes;
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int *mask = atom->mask;
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if (total_flag)
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eng = force->kspace->energy;
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else {
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int nlocal = atom->nlocal;
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int npair = nlocal;
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int *mask = atom->mask;
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int *type = atom->type;
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double *eatom = force->kspace->eatom;
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eng = 0;
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for(int i = 0; i < nlocal; i++)
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if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
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eng += eatom[i];
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MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
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eng = engall;
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}
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dUdl += eng/value1 * value2;
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}
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}
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scalar = dUdl;
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return scalar;
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}
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