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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5526 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-11 16:27:24 +00:00
parent 09aa3cfd56
commit 60b4b9eaa7
8 changed files with 58 additions and 19 deletions
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51
src/run.cpp
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@ -14,6 +14,7 @@
#include "stdlib.h"
#include "string.h"
#include "run.h"
#include "lmptype.h"
#include "domain.h"
#include "update.h"
#include "integrate.h"
@ -44,14 +45,14 @@ void Run::command(int narg, char **arg)
if (domain->box_exist == 0)
error->all("Run command before simulation box is defined");
int nsteps = atoi(arg[0]);
bigint nsteps_input = ATOBIGINT(arg[0]);
// parse optional args
int uptoflag = 0;
int startflag = 0;
int stopflag = 0;
int start,stop;
bigint start,stop;
int preflag = 1;
int postflag = 1;
int nevery = 0;
@ -67,12 +68,12 @@ void Run::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
startflag = 1;
start = atoi(arg[iarg+1]);
start = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"stop") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
stopflag = 1;
stop = atoi(arg[iarg+1]);
stop = ATOBIGINT(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"pre") == 0) {
if (iarg+2 > narg) error->all("Illegal run command");
@ -103,9 +104,34 @@ void Run::command(int narg, char **arg)
} else error->all("Illegal run command");
}
// adjust nsteps if upto was specified
// set nsteps as integer, using upto value if specified
int nsteps;
if (!uptoflag) {
if (nsteps_input < 0 || nsteps_input > MAXSMALLINT)
error->all("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("Invalid run command upto value");
nsteps = static_cast<int> (delta);
}
if (uptoflag) nsteps -= update->ntimestep;
// error check
if (startflag) {
if (start < 0 || start > MAXBIGINT)
error->all("Invalid run command start/stop value");
if (start > update->ntimestep)
error->all("Run command start value is after start of run");
}
if (stopflag) {
if (stop < 0 || stop > MAXBIGINT)
error->all("Invalid run command start/stop value");
if (stop < update->ntimestep + nsteps)
error->all("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
@ -122,15 +148,6 @@ void Run::command(int narg, char **arg)
}
}
// error check
if (uptoflag && nsteps < 0)
error->all("Run command upto value is before current timestep");
if (startflag && start > update->ntimestep)
error->all("Run command start value is after start of run");
if (stopflag && stop < update->ntimestep + nsteps)
error->all("Run command stop value is before end of run");
// perform a single run
// use start/stop to set begin/end step
// if pre or 1st run, do System init/setup,
@ -143,6 +160,8 @@ void Run::command(int narg, char **arg)
update->nsteps = nsteps;
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;
@ -181,6 +200,8 @@ void Run::command(int narg, char **arg)
update->nsteps = nsteps;
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many timesteps");
if (startflag) update->beginstep = start;
else update->beginstep = update->firststep;