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lmp: let fparam_do_compute not execute by default (#2819)
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One should set the variable do_compute in pair_deepmd.cpp false by
default, so that fparam can be used correctly. The current version will
trigger the error
https://github.com/deepmodeling/deepmd-kit/blob/7da9aaf075e8dea1eca9a08f99f3917235b55e3b/source/lmp/pair_deepmd.cpp#L1044-L1046
unexpectedly.
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Yi-FanLi committed Sep 15, 2023
1 parent 7da9aaf commit 1a4a7ca
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1 change: 1 addition & 0 deletions source/lmp/pair_deepmd.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -382,6 +382,7 @@ PairDeepMD::PairDeepMD(LAMMPS *lmp)
eps_v = 0.;
scale = NULL;
do_ttm = false;
do_compute = false;
single_model = false;
multi_models_mod_devi = false;
multi_models_no_mod_devi = false;
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