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added bondmax method to fix halt

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This commit is contained in:
Steve Plimpton
2016-10-18 09:27:01 -06:00
parent e7825ba21a
commit 954d536826
1 changed files with 55 additions and 19 deletions
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74
src/fix_halt.cpp
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@ -11,16 +11,20 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include <math.h>
#include <stdlib.h>
#include <string.h>
#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 "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -28,7 +32,7 @@ using namespace FixConst;
enum{BONDMAX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ,XOR};
enum{SOFT,HARD};
enum{HARD,SOFT,CONTINUE};
/* ---------------------------------------------------------------------- */
@ -74,8 +78,9 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
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],"soft") == 0) eflag = SOFT;
else if (strcmp(arg[iarg+1],"hard") == 0) eflag = HARD;
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");
@ -113,19 +118,18 @@ void FixHalt::init()
{
// set ivar from current variable list
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");
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()
{
// make a copy of string to work on
// substitute for $ variables (no printing)
// append a newline and print final copy
// variable evaluation may invoke computes so wrap with clear/add
double attvalue;
@ -157,21 +161,53 @@ void FixHalt::end_of_step()
}
// hard halt -> exit LAMMPS
// also print ID of fix halt in case multiple ?
// soft halt -> trigger timer to break from run loop
// continue halt -> trigger time to exit only this run loop
// print message with ID of fix halt in case multiple instances
if (eflag == HARD) error->all(FLERR,"Fix halt condition triggered");
else { // eflag == SOFT
if (comm->me == 0) error->message(FLERR,"Fix halt condition triggered");
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) {
if (comm->me == 0) error->message(FLERR,str);
timer->force_timeout();
} else if (eflag == CONTINUE) {
// exit this run, but not subsequent ones
}
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
compute max length of any bond using Neighbor bondlist for each proc
------------------------------------------------------------------------- */
double FixHalt::bondmax()
{
// could add custom keyword methods
// e.g. one to compute max bond length, with no sqrt()
double **x = atom->x;
double **f = atom->f;
int **bondlist = neighbor->bondlist;
int nbondlist = neighbor->nbondlist;
int nlocal = atom->nlocal;
return 0.0;
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);
}