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must not allocate eatom and vatom when called from KOKKOS version (which sets copymode to 1)

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Axel Kohlmeyer
2025-04-06 10:33:05 -04:00
parent d4bcd3b7eb
commit 2a1fb835ad
2 changed files with 5 additions and 2 deletions
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3
src/ML-PACE/pair_pace.cpp
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@ -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;

4
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -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