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