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This commit is contained in:
Axel Kohlmeyer
2022-06-19 16:28:55 -04:00
parent f632cff8f2
commit 4881b232d3
2 changed files with 2 additions and 2 deletions
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2
src/ML-SNAP/compute_snad_atom.cpp
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@ -177,7 +177,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
// end code common to all SNAP computes
yoffset = nvalues;
zoffset = 2*nvalues;
size_peratom_cols = 3*nvalues*atom->ntypes;

2
src/ML-SNAP/compute_snav_atom.cpp
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@ -177,7 +177,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
if (quadraticflag) nvalues += (ncoeff * (ncoeff + 1)) / 2;
// end code common to all SNAP computes
size_peratom_cols = 6*nvalues*atom->ntypes;
comm_reverse = size_peratom_cols;
peratom_flag = 1;