217 lines
6.3 KiB
C++
217 lines
6.3 KiB
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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#include "stdlib.h"
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#include "string.h"
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#include "run.h"
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#include "domain.h"
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#include "update.h"
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#include "integrate.h"
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#include "modify.h"
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#include "output.h"
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#include "finish.h"
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#include "input.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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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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#define MAXLINE 2048
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/* ---------------------------------------------------------------------- */
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Run::Run(LAMMPS *lmp) : Pointers(lmp) {}
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/* ---------------------------------------------------------------------- */
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void Run::command(int narg, char **arg)
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{
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if (narg < 1) error->all("Illegal run command");
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if (domain->box_exist == 0)
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error->all("Run command before simulation box is defined");
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int nsteps = atoi(arg[0]);
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// parse optional args
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int uptoflag = 0;
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int startflag = 0;
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int stopflag = 0;
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int start,stop;
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int preflag = 1;
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int postflag = 1;
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int nevery = 0;
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char *commandstr = NULL;
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int iarg = 1;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"upto") == 0) {
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if (iarg+1 > narg) error->all("Illegal run command");
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uptoflag = 1;
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iarg += 1;
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} else if (strcmp(arg[iarg],"start") == 0) {
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if (iarg+2 > narg) error->all("Illegal run command");
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startflag = 1;
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start = atoi(arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"stop") == 0) {
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if (iarg+2 > narg) error->all("Illegal run command");
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stopflag = 1;
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stop = atoi(arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"pre") == 0) {
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if (iarg+2 > narg) error->all("Illegal run command");
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if (strcmp(arg[iarg+1],"no") == 0) preflag = 0;
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else if (strcmp(arg[iarg+1],"yes") == 0) preflag = 1;
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else error->all("Illegal run command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"post") == 0) {
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if (iarg+2 > narg) error->all("Illegal run command");
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if (strcmp(arg[iarg+1],"no") == 0) postflag = 0;
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else if (strcmp(arg[iarg+1],"yes") == 0) postflag = 1;
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else error->all("Illegal run command");
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iarg += 2;
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// generate commandstr if last arg is not NULL
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// commandstr = concatenation of all remaining args
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// if an arg has spaces, enclose in quotes since input parser removed them
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} else if (strcmp(arg[iarg],"every") == 0) {
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if (iarg+3 > narg) error->all("Illegal run command");
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nevery = atoi(arg[iarg+1]);
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if (nevery <= 0) error->all("Illegal run command");
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if (strcmp(arg[iarg+2],"NULL") != 0) {
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commandstr = new char[MAXLINE];
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commandstr[0] = '\0';
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for (int jarg = iarg+2; jarg < narg; jarg++) {
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if (strchr(arg[jarg],' ')) strcat(commandstr,"\"");
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strcat(commandstr,arg[jarg]);
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if (strchr(arg[jarg],' ')) strcat(commandstr,"\"");
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strcat(commandstr," ");
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}
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}
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iarg = narg;
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} else error->all("Illegal run command");
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}
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// adjust nsteps if upto was specified
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if (uptoflag) nsteps -= update->ntimestep;
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// error check
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if (uptoflag && nsteps < 0)
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error->all("Run command upto value is before current timestep");
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if (startflag && start > update->ntimestep)
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error->all("Run command start value is after start of run");
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if (stopflag && stop < update->ntimestep + nsteps)
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error->all("Run command stop value is before end of run");
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// perform a single run
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// use start/stop to set begin/end step
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// if pre or 1st run, do System init/setup,
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// else just init timer and setup output
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// if post, do full Finish, else just print time
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update->whichflag = 1;
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if (nevery == 0) {
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update->nsteps = nsteps;
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update->firststep = update->ntimestep;
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update->laststep = update->ntimestep + nsteps;
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if (startflag) update->beginstep = start;
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else update->beginstep = update->firststep;
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if (stopflag) update->endstep = stop;
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else update->endstep = update->laststep;
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if (preflag || update->first_update == 0) {
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lmp->init();
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update->integrate->setup();
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} else {
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timer->init();
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output->setup(0);
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}
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timer->barrier_start(TIME_LOOP);
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update->integrate->run(nsteps);
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timer->barrier_stop(TIME_LOOP);
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update->integrate->cleanup();
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Finish finish(lmp);
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finish.end(postflag);
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// perform multiple runs optionally interleaved with invocation of a command
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// use start/stop to set begin/end step
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// if pre or 1st iteration of multiple runs, do System init/setup,
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// else just init timer and setup output
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// if post or last iteration, do full Finish, else just print time
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} else {
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int iter = 0;
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int nleft = nsteps;
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while (nleft > 0 || iter == 0) {
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nsteps = MIN(nleft,nevery);
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update->nsteps = nsteps;
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update->firststep = update->ntimestep;
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update->laststep = update->ntimestep + nsteps;
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if (startflag) update->beginstep = start;
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else update->beginstep = update->firststep;
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if (stopflag) update->endstep = stop;
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else update->endstep = update->laststep;
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if (preflag || iter == 0) {
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lmp->init();
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update->integrate->setup();
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} else {
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timer->init();
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output->setup(0);
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}
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timer->barrier_start(TIME_LOOP);
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update->integrate->run(nsteps);
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timer->barrier_stop(TIME_LOOP);
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update->integrate->cleanup();
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Finish finish(lmp);
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if (postflag || nleft <= nsteps) finish.end(1);
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else finish.end(0);
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// command string may invoke computes via command with variable
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// so wrap with clearstep/addstep
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if (commandstr) {
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modify->clearstep_compute();
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char *command = input->one(commandstr);
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modify->addstep_compute(update->ntimestep + nevery);
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}
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nleft -= nsteps;
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iter++;
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}
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}
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update->whichflag = 0;
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update->firststep = update->laststep = 0;
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update->beginstep = update->endstep = 0;
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delete [] commandstr;
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}
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