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lammps/src/fix_halt.cpp
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fix_halt.cpp
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/* ----------------------------------------------------------------------
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 <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 "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{BONDMAX,TLIMIT,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ,XOR};
enum{HARD,SOFT,CONTINUE};
enum{NOMSG,YESMSG};
/* ---------------------------------------------------------------------- */
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],"tlimit") == 0) attribute = TLIMIT;
else 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;
msgflag = YESMSG;
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 if (strcmp(arg[iarg],"message") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
if (strcmp(arg[iarg+1],"no") == 0) msgflag = NOMSG;
else if (strcmp(arg[iarg+1],"yes") == 0) msgflag = YESMSG;
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");
}
// settings used by TLIMIT
nextstep = (update->ntimestep/nevery)*nevery + nevery;
tratio = 0.5;
}
/* ---------------------------------------------------------------------- */
void FixHalt::end_of_step()
{
// variable evaluation may invoke computes so wrap with clear/add
double attvalue;
if (attribute == TLIMIT) {
if (update->ntimestep != nextstep) return;
attvalue = tlimit();
} else 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 && msgflag == YESMSG) 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 allowed
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;
int **bondlist = neighbor->bondlist;
int nbondlist = neighbor->nbondlist;
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);
}
/* ----------------------------------------------------------------------
compute synced elapsed time
reset nextstep = estimate of timestep when run will end
first project to 1/2 the run time, thereafter to end of run
------------------------------------------------------------------------- */
double FixHalt::tlimit()
{
double cpu = timer->elapsed(Timer::TOTAL);
MPI_Bcast(&cpu,1,MPI_DOUBLE,0,world);
if (cpu < value) {
bigint elapsed = update->ntimestep - update->firststep;
bigint final = update->firststep +
static_cast<bigint> (tratio*value/cpu * elapsed);
nextstep = (final/nevery)*nevery + nevery;
if (nextstep == update->ntimestep) nextstep += nevery;
tratio = 1.0;
}
return cpu;
}
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