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there really isn't a problem with calling this compute multiple times

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This commit is contained in:
Axel Kohlmeyer
2019-05-17 15:25:25 -04:00
parent fb8d31422d
commit c7eb9a8626
2 changed files with 0 additions and 10 deletions
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6
src/compute_coord_atom.cpp
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@ -158,12 +158,6 @@ void ComputeCoordAtom::init()
neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1; neighbor->requests[irequest]->occasional = 1;
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"coord/atom") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute coord/atom");
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

4
src/compute_coord_atom.h
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@ -97,8 +97,4 @@ E: Compute coord/atom cutoff is longer than pairwise cutoff
Cannot compute coordination at distances longer than the pair cutoff, Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list. since those atoms are not in the neighbor list.
W: More than one compute coord/atom
It is not efficient to use compute coord/atom more than once.
*/ */