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Fixed error in forces that only affects non-zero t1m MS-MEAM models

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Aidan P. Thompson
2024-02-24 14:14:52 -07:00
committed by Axel Kohlmeyer
parent 98b3d19c40
commit aaba736967
2 changed files with 4 additions and 0 deletions
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2
src/KOKKOS/meam_force_kokkos.h
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@ -601,6 +601,8 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * d_arho2mb[j] * rhoa2mi; drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * d_arho2mb[j] * rhoa2mi;
drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m; drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m; drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
drho1mds1 *= -1;
drho1mds2 *= -1;
drho3mds1 *= -1; drho3mds1 *= -1;
drho3mds2 *= -1; drho3mds2 *= -1;
} else { } else {

2
src/MEAM/meam_force.cpp
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@ -533,6 +533,8 @@ void MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global,
drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi; drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi;
drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m; drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m; drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
drho1mds1 *= -1;
drho1mds2 *= -1;
drho3mds1 *= -1; drho3mds1 *= -1;
drho3mds2 *= -1; drho3mds2 *= -1;
} else { } else {