forked from lijiext/lammps
reformat
This commit is contained in:
Axel Kohlmeyer
parent
cc7538e7b9
commit
f5f5721cfb
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@ -1,4 +1,3 @@
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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@ -14,21 +13,22 @@
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#include "fix_dt_reset.h"
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#include "atom.h"
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#include "comm.h"
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#include "domain.h"
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#include "dump.h"
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#include "error.h"
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#include "fix.h"
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#include "force.h"
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#include "integrate.h"
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#include "lattice.h"
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#include "modify.h"
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#include "output.h"
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#include "pair.h"
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#include "update.h"
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#include <cmath>
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#include <cstring>
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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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using namespace FixConst;
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@ -37,10 +37,9 @@ using namespace FixConst;
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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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FixDtReset::FixDtReset(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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{
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if (narg < 7) error->all(FLERR,"Illegal fix dt/reset command");
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if (narg < 7) error->all(FLERR, "Illegal fix dt/reset command");
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// set time_depend, else elapsed time accumulation can be messed up
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@ -51,40 +50,47 @@ FixDtReset::FixDtReset(LAMMPS *lmp, int narg, char **arg) :
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extvector = 0;
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dynamic_group_allow = 1;
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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if (nevery <= 0) error->all(FLERR,"Illegal fix dt/reset command");
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nevery = utils::inumeric(FLERR, arg[3], false, lmp);
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if (nevery <= 0) error->all(FLERR, "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],"NULL") == 0) minbound = 0;
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else tmin = utils::numeric(FLERR,arg[4],false,lmp);
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if (strcmp(arg[5],"NULL") == 0) maxbound = 0;
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else tmax = utils::numeric(FLERR,arg[5],false,lmp);
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xmax = utils::numeric(FLERR,arg[6],false,lmp);
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if (strcmp(arg[4], "NULL") == 0)
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minbound = 0;
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else
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tmin = utils::numeric(FLERR, arg[4], false, lmp);
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if (strcmp(arg[5], "NULL") == 0)
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maxbound = 0;
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else
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tmax = utils::numeric(FLERR, arg[5], false, lmp);
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xmax = utils::numeric(FLERR, arg[6], false, lmp);
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if (minbound && tmin < 0.0) error->all(FLERR,"Illegal fix dt/reset command");
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if (maxbound && tmax < 0.0) error->all(FLERR,"Illegal fix dt/reset command");
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if (minbound && maxbound && tmin >= tmax)
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error->all(FLERR,"Illegal fix dt/reset command");
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if (xmax <= 0.0) error->all(FLERR,"Illegal fix dt/reset command");
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if (minbound && tmin < 0.0) error->all(FLERR, "Illegal fix dt/reset command");
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if (maxbound && tmax < 0.0) error->all(FLERR, "Illegal fix dt/reset command");
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if (minbound && maxbound && tmin >= tmax) error->all(FLERR, "Illegal fix dt/reset command");
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if (xmax <= 0.0) error->all(FLERR, "Illegal fix dt/reset command");
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int scaleflag = 1;
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emax = -1.0;
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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(FLERR,"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(FLERR,"Illegal fix dt/reset command");
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if (strcmp(arg[iarg], "units") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal fix dt/reset command");
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if (strcmp(arg[iarg + 1], "box") == 0)
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scaleflag = 0;
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else if (strcmp(arg[iarg + 1], "lattice") == 0)
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scaleflag = 1;
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else
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error->all(FLERR, "Illegal fix dt/reset command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"emax") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix dt/reset command");
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emax = utils::numeric(FLERR,arg[iarg+1],false,lmp);
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if (emax <= 0.0) error->all(FLERR,"Illegal fix dt/reset command");
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} else if (strcmp(arg[iarg], "emax") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal fix dt/reset command");
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emax = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
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if (emax <= 0.0) error->all(FLERR, "Illegal fix dt/reset command");
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iarg += 2;
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} else error->all(FLERR,"Illegal fix dt/reset command");
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} else
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error->all(FLERR, "Illegal fix dt/reset command");
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}
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// setup scaling, based on xlattice parameter
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@ -113,15 +119,15 @@ void FixDtReset::init()
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// set rRESPA flag
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respaflag = 0;
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if (utils::strmatch(update->integrate_style,"^respa")) respaflag = 1;
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if (utils::strmatch(update->integrate_style, "^respa")) 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(FLERR,
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"Dump dcd/xtc timestamp may be wrong with fix dt/reset");
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if ((strcmp(output->dump[i]->style, "dcd") == 0 ||
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strcmp(output->dump[i]->style, "xtc") == 0) &&
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comm->me == 0)
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error->warning(FLERR, "Dump dcd/xtc timestamp may be wrong with fix dt/reset");
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ftm2v = force->ftm2v;
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mvv2e = force->mvv2e;
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@ -139,9 +145,9 @@ void FixDtReset::setup(int /*vflag*/)
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void FixDtReset::end_of_step()
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{
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double dtv,dtf,dte,dtsq;
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double vsq,fsq,massinv;
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double delx,dely,delz,delr;
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double dtv, dtf, dte, dtsq;
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double vsq, fsq, massinv;
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double delx, dely, delz, delr;
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double **v = atom->v;
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double **f = atom->f;
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@ -155,31 +161,33 @@ void FixDtReset::end_of_step()
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (rmass) massinv = 1.0/rmass[i];
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else massinv = 1.0/mass[type[i]];
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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 (rmass)
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massinv = 1.0 / rmass[i];
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else
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massinv = 1.0 / mass[type[i]];
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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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dtv = dtf = dte = BIG;
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if (vsq > 0.0) dtv = xmax/sqrt(vsq);
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if (fsq > 0.0) dtf = sqrt(2.0*xmax/(ftm2v*sqrt(fsq)*massinv));
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dt = MIN(dtv,dtf);
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if (vsq > 0.0) dtv = xmax / sqrt(vsq);
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if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv));
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dt = MIN(dtv, dtf);
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if (emax > 0.0 && vsq > 0.0 && fsq > 0.0) {
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dte = emax/sqrt(fsq*vsq)/sqrt(ftm2v*mvv2e);
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dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e);
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dt = MIN(dt, dte);
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}
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dtsq = dt*dt;
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delx = dt*v[i][0] + 0.5*dtsq*massinv*f[i][0] * ftm2v;
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dely = dt*v[i][1] + 0.5*dtsq*massinv*f[i][1] * ftm2v;
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delz = dt*v[i][2] + 0.5*dtsq*massinv*f[i][2] * ftm2v;
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delr = sqrt(delx*delx + dely*dely + delz*delz);
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if (delr > xmax) dt *= xmax/delr;
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dtmin = MIN(dtmin,dt);
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dtsq = dt * dt;
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delx = dt * v[i][0] + 0.5 * dtsq * massinv * f[i][0] * ftm2v;
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dely = dt * v[i][1] + 0.5 * dtsq * massinv * f[i][1] * ftm2v;
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delz = dt * v[i][2] + 0.5 * dtsq * massinv * f[i][2] * ftm2v;
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delr = sqrt(delx * delx + dely * dely + delz * delz);
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if (delr > xmax) dt *= xmax / delr;
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dtmin = MIN(dtmin, dt);
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}
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MPI_Allreduce(&dtmin,&dt,1,MPI_DOUBLE,MPI_MIN,world);
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MPI_Allreduce(&dtmin, &dt, 1, MPI_DOUBLE, MPI_MIN, world);
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if (minbound) dt = MAX(dt,tmin);
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if (maxbound) dt = MIN(dt,tmax);
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if (minbound) dt = MAX(dt, tmin);
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if (maxbound) dt = MIN(dt, tmax);
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// if timestep didn't change, just return
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// else reset update->dt and other classes that depend on it
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