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print warning when a tip4p pair style may cause incorrect results

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This commit is contained in:
Axel Kohlmeyer
2021-05-19 15:33:26 -04:00
parent 32838fd4b8
commit a847a7ee9e
3 changed files with 38 additions and 0 deletions
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6
src/compute_dipole_chunk.cpp
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@ -15,9 +15,11 @@
#include "compute_dipole_chunk.h"
#include "atom.h"
#include "comm.h"
#include "compute_chunk_atom.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "math_special.h"
#include "memory.h"
#include "modify.h"
@ -95,6 +97,10 @@ void ComputeDipoleChunk::init()
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
if ((force->pair_match("/tip4p/",0) != nullptr) && (comm->me == 0))
error->warning(FLERR,"Computed dipole moments may be incorrect when "
"using a tip4p pair style");
}
/* ---------------------------------------------------------------------- */