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Merge pull request #1901 from stanmoore1/compea_neigh 

Change compute entropy/atom to use occasional neigh list
This commit is contained in:
Axel Kohlmeyer 2020-02-26 10:39:37 -05:00 committed by GitHub
parent dcb83d41af eb51511ddf
commit 37e6fd1bae
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 6 additions and 2 deletions
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8
src/USER-MISC/compute_entropy_atom.cpp
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@ -141,7 +141,7 @@ void ComputeEntropyAtom::init()
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 0;
neighbor->requests[irequest]->occasional = 1;
if (avg_flag) {
// need a full neighbor list with neighbors of the ghost atoms
neighbor->requests[irequest]->ghost = 1;
@ -196,7 +196,11 @@ void ComputeEntropyAtom::compute_peratom()
}
}
inum = list->inum + list->gnum;
// invoke full neighbor list (will copy or build if necessary)
neighbor->build_one(list);
inum = list->inum + list->gnum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;