diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 029b76cb27f16a94d96ed4bd793e2b7745fb237c..e8d3fcb52776d99d0323699e08cad6d69f85ba50 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -73,6 +73,11 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute temp/asphere command"); } + // when computing only the rotational temperature, + // do not remove DOFs for translation as set by default + + if (mode == ROTATE) extra_dof = 0; + vector = new double[6]; } diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 50995dfa8405eff4ae937eb05b4441839b381948..febb9339b4888e9d74875ae4ccfd8e0e583f33d7 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -67,6 +67,11 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute temp/sphere command"); } + // when computing only the rotational temperature, + // do not remove DOFs for translation as set by default + + if (mode == ROTATE) extra_dof = 0; + vector = new double[6]; // error checks