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compute entropy/atom - Use NL with ghost atoms only with avg yes

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This commit is contained in:
PabloPiaggi
2019-01-30 14:59:23 +01:00
parent 8cc593fe6b
commit 136e247cd8
1 changed files with 9 additions and 3 deletions
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12
src/USER-MISC/compute_entropy_atom.cpp
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@ -65,6 +65,7 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
" command; cutoff must be positive");
cutoff2 = 0.;
avg_flag = 0;
local_flag = 0;
@ -137,15 +138,20 @@ void ComputeEntropyAtom::init()
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute entropy/atom");
// need a full neighbor list with neighbors of the ghost atoms
// Request neighbor list
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 0;
neighbor->requests[irequest]->ghost = 1;
if (avg_flag) {
// need a full neighbor list with neighbors of the ghost atoms
neighbor->requests[irequest]->ghost = 1;
} else {
// need a full neighbor list
neighbor->requests[irequest]->ghost = 0;
}
}