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run.cpp
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Wed, Feb 19, 00:10

run.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 "lmptype.h"
#include "stdlib.h"
#include "string.h"
#include "run.h"
#include "domain.h"
#include "update.h"
#include "integrate.h"
#include "modify.h"
#include "output.h"
#include "finish.h"
#include "input.h"
#include "timer.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MAXLINE 2048
/* ---------------------------------------------------------------------- */
Run::Run(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void Run::command(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal run command");
if (domain->box_exist == 0)
error->all(FLERR,"Run command before simulation box is defined");
bigint nsteps_input = ATOBIGINT(arg[0]);
// parse optional args
int uptoflag = 0;
int startflag = 0;
int stopflag = 0;
bigint start,stop;
int preflag = 1;
int postflag = 1;
int nevery = 0;
int ncommands = 0;
int first,last;
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"upto") == 0) {
if (iarg+1 > narg) error->all(FLERR,"Illegal run command");
uptoflag = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
startflag = 1;
start = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"stop") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
stopflag = 1;
stop = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"pre") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
if (strcmp(arg[iarg+1],"no") == 0) preflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) preflag = 1;
else error->all(FLERR,"Illegal run command");
iarg += 2;
} else if (strcmp(arg[iarg],"post") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
if (strcmp(arg[iarg+1],"no") == 0) postflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) postflag = 1;
else error->all(FLERR,"Illegal run command");
iarg += 2;
// all remaining args are commands
// first,last = arg index of first/last commands
// set ncommands = 0 if single command and it is NULL
} else if (strcmp(arg[iarg],"every") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal run command");
nevery = atoi(arg[iarg+1]);
if (nevery <= 0) error->all(FLERR,"Illegal run command");
first = iarg+2;
last = narg-1;
ncommands = last-first + 1;
if (ncommands == 1 && strcmp(arg[first],"NULL") == 0) ncommands = 0;
iarg = narg;
} else error->all(FLERR,"Illegal run command");
}
// set nsteps as integer, using upto value if specified
int nsteps;
if (!uptoflag) {
if (nsteps_input < 0 || nsteps_input > MAXSMALLINT)
error->all(FLERR,"Invalid run command N value");
nsteps = static_cast<int> (nsteps_input);
} else {
bigint delta = nsteps_input - update->ntimestep;
if (delta < 0 || delta > MAXSMALLINT)
error->all(FLERR,"Invalid run command upto value");
nsteps = static_cast<int> (delta);
}
// error check
if (startflag) {
if (start < 0 || start > MAXBIGINT)
error->all(FLERR,"Invalid run command start/stop value");
if (start > update->ntimestep)
error->all(FLERR,"Run command start value is after start of run");
}
if (stopflag) {
if (stop < 0 || stop > MAXBIGINT)
error->all(FLERR,"Invalid run command start/stop value");
if (stop < update->ntimestep + nsteps)
error->all(FLERR,"Run command stop value is before end of run");
}
// if nevery, make copies of arg strings that are commands
// required because re-parsing commands via input->one() will wipe out args
char **commands = NULL;
if (nevery && ncommands > 0) {
commands = new char*[ncommands];
ncommands = 0;
for (int i = first; i <= last; i++) {
int n = strlen(arg[i]) + 1;
commands[ncommands] = new char[n];
strcpy(commands[ncommands],arg[i]);
ncommands++;
}
}
// perform a single run
// use start/stop to set begin/end step
// if pre or 1st run, do System init/setup,
// else just init timer and setup output
// if post, do full Finish, else just print time
update->whichflag = 1;
if (nevery == 0) {
update->nsteps = nsteps;
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all(FLERR,"Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;
if (stopflag) update->endstep = stop;
else update->endstep = update->laststep;
if (preflag || update->first_update == 0) {
lmp->init();
update->integrate->setup();
} else {
timer->init();
output->setup(0);
}
timer->barrier_start(Timer::LOOP);
update->integrate->run(nsteps);
timer->barrier_stop(Timer::LOOP);
update->integrate->cleanup();
Finish finish(lmp);
finish.end(postflag);
// perform multiple runs optionally interleaved with invocation command(s)
// use start/stop to set begin/end step
// if pre or 1st iteration of multiple runs, do System init/setup,
// else just init timer and setup output
// if post or last iteration, do full Finish, else just print time
} else {
int iter = 0;
int nleft = nsteps;
while (nleft > 0 || iter == 0) {
nsteps = MIN(nleft,nevery);
update->nsteps = nsteps;
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all(FLERR,"Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;
if (stopflag) update->endstep = stop;
else update->endstep = update->laststep;
if (preflag || iter == 0) {
lmp->init();
update->integrate->setup();
} else {
timer->init();
output->setup(0);
}
timer->barrier_start(Timer::LOOP);
update->integrate->run(nsteps);
timer->barrier_stop(Timer::LOOP);
update->integrate->cleanup();
Finish finish(lmp);
if (postflag || nleft <= nsteps) finish.end(1);
else finish.end(0);
// wrap command invocation with clearstep/addstep
// since a command may invoke computes via variables
if (ncommands) {
modify->clearstep_compute();
for (int i = 0; i < ncommands; i++) input->one(commands[i]);
modify->addstep_compute(update->ntimestep + nevery);
}
nleft -= nsteps;
iter++;
}
}
update->whichflag = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
if (commands) {
for (int i = 0; i < ncommands; i++) delete [] commands[i];
delete [] commands;
}
}

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