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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1743 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-04-14 20:50:48 +00:00
parent 1a366ff82d
commit b1181dd900
12 changed files with 140 additions and 376 deletions
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12
src/minimize.cpp
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@ -29,14 +29,18 @@ Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {}
void Minimize::command(int narg, char **arg)
{
if (narg != 3) error->all("Illegal minimize command");
if (narg != 4) error->all("Illegal minimize command");
if (domain->box_exist == 0)
error->all("Minimize command before simulation box is defined");
update->tolerance = atof(arg[0]);
update->nsteps = atoi(arg[1]);
update->max_eval = atoi(arg[2]);
update->etol = atof(arg[0]);
update->ftol = atof(arg[1]);
update->nsteps = atoi(arg[2]);
update->max_eval = atoi(arg[3]);
if (update->etol < 0.0 || update->ftol < 0.0)
error->all("Illegal minimize command");
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + update->nsteps;