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lammps/src/fix_countdown.cpp
970b0020d02dlammm-master-deprecated

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fix_countdown.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "fix_countdown.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "update.h"
#include <math.h>
using namespace LAMMPS_NS;
using namespace FixConst;
static const double decay = 0.999;
static const int maxtimes = 1000;
/* ---------------------------------------------------------------------- */
FixCountdown::FixCountdown(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
scalar_flag = 1;
extscalar = 0;
vector_flag = 1;
size_vector = 4;
_times = NULL;
_last_wall = _complete = 0.0;
_outfreq = 0;
_ntimes = _idx = 0;
if (narg == 5) {
nevery = force->inumeric(FLERR,arg[3]);
_outfreq = force->inumeric(FLERR,arg[4]);
} else error->all(FLERR,"Illegal fix countdown command");
if (nevery <= 0)
error->all(FLERR,"Fix countdown requires: Nevery > 0");
global_freq = nevery;
}
/* ---------------------------------------------------------------------- */
FixCountdown::~FixCountdown()
{
memory->destroy(_times);
}
/* ---------------------------------------------------------------------- */
int FixCountdown::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixCountdown::setup(int vflag)
{
if (_times == NULL) {
memory->create(_times,maxtimes,"countdown:times");
}
_ntimes = _idx = 0;
_last_wall = MPI_Wtime();
_complete = 0.0;
_eta[0] = _eta[1] = _eta[2] = _eta[3] = 0.0;
}
/* ---------------------------------------------------------------------- */
void FixCountdown::end_of_step()
{
const double wtime = MPI_Wtime();
const double delta = wtime - _last_wall;
const double tstep = static_cast<double>(update->laststep-update->firststep);
_last_wall = wtime;
_times[_idx++] = delta;
if (_ntimes < maxtimes) ++_ntimes;
if (_idx == maxtimes) _idx = 0;
_complete = static_cast<double>(update->ntimestep-update->firststep)/tstep;
double tsum = 0.0;
double wsum = 0.0;
double w = 1.0;
int i,j;
// compute weighted average of time per timestep
for (i=_idx; i < _idx+_ntimes; ++i) {
j = (i < _ntimes) ? i : i - _ntimes;
tsum += w*_times[j];
wsum += w;
w *= decay;
}
w = tsum/wsum * tstep * (1.0 - _complete) / static_cast<double>(nevery);
int day = floor(w/86400.0);
_eta[0] = static_cast<double>(day);
w -= _eta[0]*86400.0;
int hrs = floor(w/3600.0);
_eta[1] = static_cast<double>(hrs);
w -= _eta[1]*3600.0;
int min = floor(w/60.0);
_eta[2] = static_cast<double>(min);
w -= _eta[2]*60.0;
_eta[3] = w;
if (_outfreq > 0) {
if ((update->ntimestep % _outfreq == 0) && (comm->me == 0)) {
const char fmt[] = " %6.2f%% complete. "
"Estimated time to completion: %dd %02dh %02dm %04.2fs\n";
if (screen) fprintf(screen,fmt,_complete*100.0,day,hrs,min,w);
if (logfile) fprintf(logfile,fmt,_complete*100.0,day,hrs,min,w);
}
}
}
/* ----------------------------------------------------------------------
return completion fraction
------------------------------------------------------------------------- */
double FixCountdown::compute_scalar()
{
return _complete;
}
/* ----------------------------------------------------------------------
return estimated time to completion component
------------------------------------------------------------------------- */
double FixCountdown::compute_vector(int id)
{
return _eta[id];
}
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