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sjplimp
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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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#include "math.h"
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#include "stdlib.h"
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#include "string.h"
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#include "fix_dt_reset.h"
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#include "atom.h"
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#include "update.h"
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#include "integrate.h"
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#include "domain.h"
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#include "lattice.h"
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#include "force.h"
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#include "pair.h"
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#include "modify.h"
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#include "fix.h"
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#include "output.h"
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#include "dump.h"
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#include "comm.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define BIG 1.0e20
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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/* ---------------------------------------------------------------------- */
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FixDtReset::FixDtReset(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 7) error->all("Illegal fix dt/reset command");
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scalar_flag = 1;
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vector_flag = 1;
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size_vector = 1;
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scalar_vector_freq = 1;
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extensive = 0;
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nevery = atoi(arg[3]);
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if (nevery <= 0) error->all("Illegal fix dt/reset command");
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minbound = maxbound = 1;
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tmin = tmax = 0.0;
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if (strcmp(arg[4],"INF") == 0) minbound = 0;
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else tmin = atof(arg[4]);
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if (strcmp(arg[5],"INF") == 0) maxbound = 0;
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else tmax = atof(arg[5]);
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xmax = atof(arg[6]);
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if (minbound && tmin < 0.0) error->all("Illegal fix dt/reset command");
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if (maxbound && tmax < 0.0) error->all("Illegal fix dt/reset command");
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if (minbound && maxbound && tmin > tmax)
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error->all("Illegal fix dt/reset command");
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if (xmax <= 0.0) error->all("Illegal fix dt/reset command");
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int scaleflag = 1;
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int iarg = 7;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"units") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix dt/reset command");
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if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
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else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
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else error->all("Illegal fix dt/reset command");
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iarg += 2;
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} else error->all("Illegal fix dt/reset command");
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}
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// setup scaling, based on xlattice parameter
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if (scaleflag && domain->lattice == NULL)
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error->all("Use of fix dt/reset with undefined lattice");
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if (scaleflag) xmax *= domain->lattice->xlattice;
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// initializations
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t_elapsed = 0.0;
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laststep = update->ntimestep;
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}
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/* ---------------------------------------------------------------------- */
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int FixDtReset::setmask()
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{
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int mask = 0;
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mask |= END_OF_STEP;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixDtReset::init()
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{
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// set rRESPA flag
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respaflag = 0;
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if (strcmp(update->integrate_style,"respa") == 0) respaflag = 1;
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// check for DCD or XTC dumps
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for (int i = 0; i < output->ndump; i++)
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if ((strcmp(output->dump[i]->style,"dcd") == 0 ||
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strcmp(output->dump[i]->style,"xtc") == 0) && comm->me == 0)
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error->warning("Dump dcd/xtc timestamp may be wrong with fix dt/reset");
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}
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/* ---------------------------------------------------------------------- */
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void FixDtReset::setup()
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{
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end_of_step();
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}
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/* ---------------------------------------------------------------------- */
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void FixDtReset::end_of_step()
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{
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// accumulate total time based on previous timestep
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t_elapsed += (update->ntimestep - laststep) * update->dt;
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// compute vmax and amax of any atom in group
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double **v = atom->v;
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double **f = atom->f;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double vsq,fsq,asq,ms;
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double bound[2],bound_all[2];
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bound[0] = bound[1] = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
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fsq = f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
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if (mass) ms = mass[type[i]];
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else ms = rmass[i];
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asq = fsq/ms/ms;
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bound[0] = MAX(bound[0],vsq);
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bound[1] = MAX(bound[1],asq);
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}
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MPI_Allreduce(bound,bound_all,2,MPI_DOUBLE,MPI_MAX,world);
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// set new timestep
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double dt,dt1,dt2;
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if (bound_all[0] > 0.0) dt1 = xmax/sqrt(bound_all[0]);
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else dt1 = BIG;
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if (bound_all[1] > 0.0) dt2 = sqrt(2.0 * xmax/sqrt(bound_all[1]));
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else dt2 = BIG;
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dt = MIN(dt1,dt2);
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if (minbound) dt = MAX(dt,tmin);
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if (maxbound) dt = MIN(dt,tmax);
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// reset update->dt and other classes that depend on it
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// rRESPA, pair style, fixes
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laststep = update->ntimestep;
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if (dt == update->dt) return;
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update->dt = dt;
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if (respaflag) update->integrate->reset_dt();
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if (force->pair) force->pair->reset_dt();
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for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt();
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}
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/* ---------------------------------------------------------------------- */
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double FixDtReset::compute_scalar()
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{
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return update->dt;
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}
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/* ---------------------------------------------------------------------- */
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double FixDtReset::compute_vector(int n)
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{
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return t_elapsed;
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}
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@ -0,0 +1,41 @@
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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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#ifndef FIX_DT_RESET_H
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#define FIX_DT_RESET_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixDtReset : public Fix {
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public:
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FixDtReset(class LAMMPS *, int, char **);
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~FixDtReset() {}
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int setmask();
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void init();
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void setup();
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void end_of_step();
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double compute_scalar();
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double compute_vector(int);
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private:
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int minbound,maxbound,laststep;
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double tmin,tmax,xmax;
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double t_elapsed;
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int respaflag;
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};
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}
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#endif
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