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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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8
src/minimize.cpp
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@ -31,10 +31,10 @@ Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {}
void Minimize::command(int narg, char **arg)
{
if (narg != 4) error->all("Illegal minimize command");
if (narg != 4) error->all(FLERR,"Illegal minimize command");
if (domain->box_exist == 0)
error->all("Minimize command before simulation box is defined");
error->all(FLERR,"Minimize command before simulation box is defined");
update->etol = atof(arg[0]);
update->ftol = atof(arg[1]);
@ -42,13 +42,13 @@ void Minimize::command(int narg, char **arg)
update->max_eval = atoi(arg[3]);
if (update->etol < 0.0 || update->ftol < 0.0)
error->all("Illegal minimize command");
error->all(FLERR,"Illegal minimize command");
update->whichflag = 2;
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + update->nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many iterations");
error->all(FLERR,"Too many iterations");
lmp->init();
update->minimize->setup();