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add pair style compatibility check to compute centroid/stress/atom

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Donatas Surblys
2019-11-11 22:45:59 +09:00
parent a782245179
commit 7937bec396
1 changed files with 5 additions and 0 deletions
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5
src/compute_centroid_stress_atom.cpp
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@ -123,6 +123,11 @@ void ComputeCentroidStressAtom::init()
if (temperature->tempbias) biasflag = BIAS;
else biasflag = NOBIAS;
} else biasflag = NOBIAS;
// check if pair styles support centroid atom stress
if (pairflag && force->pair)
if (force->pair->cntratmstressflag & 4)
error->all(FLERR, "Pair style does not support compute centroid/stress/atom");
}
/* ---------------------------------------------------------------------- */