diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp new file mode 100644 index 0000000000..301e678e38 --- /dev/null +++ b/src/fix_halt.cpp @@ -0,0 +1,222 @@ +/* ---------------------------------------------------------------------- + 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 +#include +#include +#include "fix_halt.h" +#include "update.h" +#include "force.h" +#include "update.h" +#include "input.h" +#include "variable.h" +#include "atom.h" +#include "neighbor.h" +#include "modify.h" +#include "comm.h" +#include "timer.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum{BONDMAX,VARIABLE}; +enum{LT,LE,GT,GE,EQ,NEQ,XOR}; +enum{HARD,SOFT,CONTINUE}; + +/* ---------------------------------------------------------------------- */ + +FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idvar(NULL) +{ + if (narg < 7) error->all(FLERR,"Illegal fix halt command"); + nevery = force->inumeric(FLERR,arg[3]); + if (nevery <= 0) error->all(FLERR,"Illegal fix halt command"); + + // comparison args + + idvar = NULL; + + if (strcmp(arg[4],"bondmax") == 0) attribute = BONDMAX; + else if (strncmp(arg[4],"v_",2) == 0) { + attribute = VARIABLE; + int n = strlen(arg[4]); + idvar = new char[n]; + strcpy(idvar,&arg[4][2]); + ivar = input->variable->find(idvar); + if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name"); + if (input->variable->equalstyle(ivar) == 0) + error->all(FLERR,"Fix halt variable is not equal-style variable"); + } else error->all(FLERR,"Invalid fix halt attribute"); + + if (strcmp(arg[5],"<") == 0) operation = LT; + else if (strcmp(arg[5],"<=") == 0) operation = LE; + else if (strcmp(arg[5],">") == 0) operation = GT; + else if (strcmp(arg[5],">=") == 0) operation = GE; + else if (strcmp(arg[5],"==") == 0) operation = EQ; + else if (strcmp(arg[5],"!=") == 0) operation = NEQ; + else if (strcmp(arg[5],"|^") == 0) operation = XOR; + else error->all(FLERR,"Invalid fix halt operator"); + + value = force->numeric(FLERR,arg[6]); + + // parse optional args + + eflag = SOFT; + + int iarg = 7; + while (iarg < narg) { + if (strcmp(arg[iarg],"error") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command"); + if (strcmp(arg[iarg+1],"hard") == 0) eflag = HARD; + else if (strcmp(arg[iarg+1],"soft") == 0) eflag = SOFT; + else if (strcmp(arg[iarg+1],"continue") == 0) eflag = CONTINUE; + else error->all(FLERR,"Illegal fix halt command"); + iarg += 2; + } else error->all(FLERR,"Illegal fix halt command"); + } + + // add nfirst to all computes that store invocation times + // since don't know a priori which are invoked via variables by this fix + // once in end_of_step() can set timestep for ones actually invoked + + if (attribute == VARIABLE) { + const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; + modify->addstep_compute_all(nfirst); + } +} + +/* ---------------------------------------------------------------------- */ + +FixHalt::~FixHalt() +{ + delete [] idvar; +} + +/* ---------------------------------------------------------------------- */ + +int FixHalt::setmask() +{ + int mask = 0; + mask |= END_OF_STEP; + mask |= POST_RUN; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixHalt::init() +{ + // set ivar from current variable list + + if (attribute == VARIABLE) { + ivar = input->variable->find(idvar); + if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name"); + if (input->variable->equalstyle(ivar) == 0) + error->all(FLERR,"Fix halt variable is not equal-style variable"); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixHalt::end_of_step() +{ + // variable evaluation may invoke computes so wrap with clear/add + + double attvalue; + + if (attribute == BONDMAX) attvalue = bondmax(); + else { + modify->clearstep_compute(); + attvalue = input->variable->compute_equal(ivar); + modify->addstep_compute(update->ntimestep + nevery); + } + + // check if halt is triggered, else just return + + if (operation == LT) { + if (attvalue >= value) return; + } else if (operation == LE) { + if (attvalue > value) return; + } else if (operation == GT) { + if (attvalue <= value) return; + } else if (operation == GE) { + if (attvalue < value) return; + } else if (operation == EQ) { + if (attvalue != value) return; + } else if (operation == NEQ) { + if (attvalue == value) return; + } else if (operation == XOR) { + if ((attvalue == 0.0 && value == 0.0) || + (attvalue != 0.0 && value != 0.0)) return; + } + + // hard halt -> exit LAMMPS + // soft/continue halt -> trigger timer to break from run loop + // print message with ID of fix halt in case multiple instances + + char str[128]; + sprintf(str,"Fix halt %s condition met on step %ld with value %g", + id,update->ntimestep,attvalue); + + if (eflag == HARD) error->all(FLERR,str); + else if (eflag == SOFT || eflag == CONTINUE) { + if (comm->me == 0) error->message(FLERR,str); + timer->force_timeout(); + } +} + +/* ---------------------------------------------------------------------- + reset expired timer setting to original value, if requested +------------------------------------------------------------------------- */ + +void FixHalt::post_run() +{ + // continue halt -> subsequent runs are allowd + + if (eflag == CONTINUE) timer->reset_timeout(); +} + +/* ---------------------------------------------------------------------- + compute max length of any bond using Neighbor bondlist for each proc +------------------------------------------------------------------------- */ + +double FixHalt::bondmax() +{ + double **x = atom->x; + double **f = atom->f; + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + int nlocal = atom->nlocal; + + int i1,i2; + double delx,dely,delz,rsq; + double maxone = 0.0; + + for (int n = 0; n < nbondlist; n++) { + i1 = bondlist[n][0]; + i2 = bondlist[n][1]; + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + + rsq = delx*delx + dely*dely + delz*delz; + maxone = MAX(rsq,maxone); + } + + double maxall; + MPI_Allreduce(&maxone,&maxall,1,MPI_DOUBLE,MPI_MAX,world); + + return sqrt(maxall); +} diff --git a/src/fix_halt.h b/src/fix_halt.h new file mode 100644 index 0000000000..bc7f0055a5 --- /dev/null +++ b/src/fix_halt.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(halt,FixHalt) + +#else + +#ifndef LMP_FIX_HALT_H +#define LMP_FIX_HALT_H + +#include +#include "fix.h" + +namespace LAMMPS_NS { + +class FixHalt : public Fix { + public: + FixHalt(class LAMMPS *, int, char **); + ~FixHalt(); + int setmask(); + void init(); + void end_of_step(); + void post_run(); + + private: + int attribute,operation,eflag,ivar; + double attvalue,value; + char *idvar; + + double bondmax(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot open fix print file %s + +The output file generated by the fix print command cannot be opened + +*/