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This commit is contained in:
Axel Kohlmeyer
2024-03-01 07:19:42 -05:00
parent bff40d2add
commit 2831b904e9
2 changed files with 3 additions and 3 deletions
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4
src/KOKKOS/meam_force_kokkos.h
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@ -131,7 +131,7 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
double drho3mdr1, drho3mdr2, drho3mds1, drho3mds2;
double drho3mdrm1[3], drho3mdrm2[3];
// The f, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
// The f, etc. arrays are duplicated for OpenMP, atomic for GPU, and neither for Serial
auto v_f =
ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_f), decltype(ndup_f)>::get(
@ -673,7 +673,7 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
dt3ds1 = ai * (t3mj - t3i);
dt3ds2 = aj * (t3mi - t3j);
}
drhods1 = d_dgamma1[i] * drho0ds1 +
d_dgamma2[i] *
(dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +

2
src/MEAM/meam_force.cpp
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@ -582,7 +582,7 @@ void MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global,
dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
} else if (ialloy == 2) {
dt1ds1 = 0.0;