same changes in OPENMP and KOKKOS versions of angle class2

2021-12-20 14:29:17 -07:00
parent 2ee88dab7e
commit 4bc85f07e3
2 changed files with 4 additions and 0 deletions
--- a/src/OPENMP/angle_class2_omp.cpp
+++ b/src/OPENMP/angle_class2_omp.cpp
@ -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];