ICODE-ADC/lammps
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made some changes on minimize.cpp

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This commit is contained in:
Jiancheng Chen
2022-08-11 19:08:11 +08:00
parent fb2dd26d45
commit af1c772157
1 changed files with 3 additions and 2 deletions
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5
src/minimize.cpp
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@ -31,7 +31,7 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
void Minimize::command(int narg, char **arg) void Minimize::command(int narg, char **arg)
{ {
if (narg != 4) error->all(FLERR, "Illegal minimize command"); if (narg != 4) error->all(FLERR,"Illegal minimize command: expected 4 arguments but found {}", narg);
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all(FLERR, "Minimize command before simulation box is defined"); error->all(FLERR, "Minimize command before simulation box is defined");
@ -44,7 +44,8 @@ void Minimize::command(int narg, char **arg)
update->nsteps = utils::inumeric(FLERR, arg[2], false, lmp); update->nsteps = utils::inumeric(FLERR, arg[2], false, lmp);
update->max_eval = utils::inumeric(FLERR, arg[3], false, lmp); update->max_eval = utils::inumeric(FLERR, arg[3], false, lmp);
if (update->etol < 0.0 || update->ftol < 0.0) error->all(FLERR, "Illegal minimize command"); if (update->etol < 0.0) error->all(FLERR, "Illegal minimize energy tolerance: {}", update->etol);
if (update->ftol < 0.0) error->all(FLERR, "Illegal minimize force tolerance: {}", update->ftol);
if (lmp->citeme) lmp->citeme->flush(); if (lmp->citeme) lmp->citeme->flush();
update->whichflag = 2; update->whichflag = 2;