add test whether drude particle was found locally and stop with error when not
this handles two cases: 1 the actual drude particle is not in the sub-domain 2 the drude particle was never assigned by fix drude
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@ -192,6 +192,13 @@ void ComputeTempDrude::compute_vector()
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kineng_core_loc += mtot_inv * ecore;
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kineng_drude_loc += mtot_inv * mcore * mdrude * edrude;
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}
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if (j < 0) {
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if (drudeid[i] == 0) {
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error->one(FLERR, "Drude atom for core atom ID {} is not defined", atom->tag[i]);
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} else {
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error->one(FLERR, "Drude atom ID {} for core atom ID {} is out of range", drudeid[i],
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atom->tag[i]);
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}
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}
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}
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