From af1c7721579284d1777080d3b5ebbd0c72b58dfd Mon Sep 17 00:00:00 2001 From: Jiancheng Chen <2742581175@qq.com> Date: Thu, 11 Aug 2022 19:08:11 +0800 Subject: [PATCH] made some changes on minimize.cpp --- src/minimize.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/minimize.cpp b/src/minimize.cpp index e9c6ec25b3..f4743d1815 100644 --- a/src/minimize.cpp +++ b/src/minimize.cpp @@ -31,7 +31,7 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {} 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) 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->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(); update->whichflag = 2;