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improve error message

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This commit is contained in:
Axel Kohlmeyer
2022-09-26 10:23:15 -04:00
parent e38d7cf192
commit 6262f3c537
1 changed files with 3 additions and 2 deletions
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5
src/KIM/pair_kim.cpp
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@ -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