From 6262f3c537959eb35fcf76bfbaeb3684bc4652d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Sep 2022 10:23:15 -0400 Subject: [PATCH] improve error message --- src/KIM/pair_kim.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index d496ffde04..bc4e9faec8 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -587,7 +587,7 @@ void PairKIM::init_style() // make sure comm_reverse expects (at most) 9 values when newton is off if (!lmps_using_newton) comm_reverse_off = 9; - // request full neighbor + // request full neighbor list for (int i = 0; i < kim_number_of_neighbor_lists; ++i) { int neighflags = NeighConst::REQ_FULL | NeighConst::REQ_NEWTON_OFF; if (!modelWillNotRequestNeighborsOfNoncontributingParticles[i]) @@ -597,7 +597,8 @@ void PairKIM::init_style() // set cutoff if (kim_cutoff_values[i] <= neighbor->skin) - error->all(FLERR,"Illegal neighbor request (force cutoff <= skin)"); + error->all(FLERR,"Illegal neighbor request (force cutoff {:.3} <= skin {:.3})", + kim_cutoff_values[i], neighbor->skin); req->set_cutoff(kim_cutoff_values[i] + neighbor->skin); } // increment instance_me in case of need to change the neighbor list