diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 56dd34916f..79d2f92455 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -128,7 +128,8 @@ void PairPACE::compute(int eflag, int vflag) double fij[3]; int *ilist, *jlist, *numneigh, **firstneigh; - ev_init(eflag, vflag); + if (copymode) ev_init(eflag, vflag, 0); + else ev_init(eflag, vflag, 1); double **x = atom->x; double **f = atom->f; diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index 957e53d0ad..2946729905 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -131,7 +131,9 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) double delx, dely, delz, evdwl; double fij[3]; int *ilist, *jlist, *numneigh, **firstneigh; - ev_init(eflag, vflag); + + if (copymode) ev_init(eflag, vflag, 0); + else ev_init(eflag, vflag, 1); // downwards modified by YL