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same changes in OPENMP and KOKKOS versions of angle class2

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This commit is contained in:
Steve Plimpton
2021-12-20 14:29:17 -07:00
parent 2ee88dab7e
commit 4bc85f07e3
2 changed files with 4 additions and 0 deletions
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2
src/KOKKOS/angle_class2_kokkos.cpp
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@ -241,6 +241,8 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
// force & energy for bond-angle term
const F_FLOAT dr1 = r1 - d_ba_r1[type];
const F_FLOAT dr2 = r2 - d_ba_r2[type];
const F_FLOAT aa1 = s * dr1 * d_ba_k1[type];
const F_FLOAT aa2 = s * dr2 * d_ba_k2[type];

2
src/OPENMP/angle_class2_omp.cpp
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@ -175,6 +175,8 @@ void AngleClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
// force & energy for bond-angle term
dr1 = r1 - ba_r1[type];
dr2 = r2 - ba_r2[type];
aa1 = s * dr1 * ba_k1[type];
aa2 = s * dr2 * ba_k2[type];