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print warning, when mixed pair coeffs were set explicitly but are not written in data file

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Axel Kohlmeyer
2020-08-04 07:18:48 -04:00
parent 6576c4cbf3
commit 18bc389339
3 changed files with 7 additions and 0 deletions
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src/pair.cpp
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@ -86,6 +86,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
manybody_flag = 0;
offset_flag = 0;
mix_flag = GEOMETRIC;
mixed_flag = 1;
tail_flag = 0;
etail = ptail = etail_ij = ptail_ij = 0.0;
ncoultablebits = 12;
@ -251,10 +252,12 @@ void Pair::init()
cutforce = 0.0;
etail = ptail = 0.0;
mixed_flag = 1;
double cut;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if ((i != j) && setflag[i][j]) mixed_flag = 0;
cut = init_one(i,j);
cutsq[i][j] = cutsq[j][i] = cut*cut;
cutforce = MAX(cutforce,cut);