diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp index 9d080508f5..12839629a9 100644 --- a/src/ML-SNAP/compute_snad_atom.cpp +++ b/src/ML-SNAP/compute_snad_atom.cpp @@ -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; diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp index 27c304b424..949dda8e5c 100644 --- a/src/ML-SNAP/compute_snav_atom.cpp +++ b/src/ML-SNAP/compute_snav_atom.cpp @@ -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;