diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 7a926f7856..0db607e8a9 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -154,7 +154,7 @@ void AngleClass2::compute(int eflag, int vflag) tk2 = bb_k[type] * dr2; f1[0] -= delx1*tk2/r1; - f1[2] -= dely1*tk2/r1; + f1[1] -= dely1*tk2/r1; f1[2] -= delz1*tk2/r1; f3[0] -= delx2*tk1/r2; @@ -194,7 +194,7 @@ void AngleClass2::compute(int eflag, int vflag) b2 = ba_k2[type] * dtheta / r2; f1[0] -= vx11 + b1*delx1 + vx12; - f1[2] -= vy11 + b1*dely1 + vy12; + f1[1] -= vy11 + b1*dely1 + vy12; f1[2] -= vz11 + b1*delz1 + vz12; f3[0] -= vx21 + b2*delx2 + vx22; diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 6ce412c18b..6d460fc22c 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -37,6 +37,9 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : if (narg != 3 && narg != 4) error->all("Illegal compute temp/sphere command"); + if (!atom->omega_flag) + error->all("Compute temp/sphere requires atom attribute omega"); + scalar_flag = vector_flag = 1; size_vector = 6; extscalar = 0;