diff --git a/src/KOKKOS/mliap_model_kokkos.h b/src/KOKKOS/mliap_model_kokkos.h index 360be42e17..7645c3cf20 100644 --- a/src/KOKKOS/mliap_model_kokkos.h +++ b/src/KOKKOS/mliap_model_kokkos.h @@ -35,6 +35,8 @@ template class MLIAPModelKokkos : protected Pointers { void set_k_coeffelem() { + if ( model->coeffelem == nullptr ) + return; double **tmp = nullptr; memoryKK->create_kokkos(k_coeffelem, tmp, model->nelements, model->nparams, "MLIAPModelKokkos::coeffelem"); diff --git a/src/KOKKOS/mliap_model_python_kokkos.cpp b/src/KOKKOS/mliap_model_python_kokkos.cpp index 1b010cc286..a1ee6e2671 100644 --- a/src/KOKKOS/mliap_model_python_kokkos.cpp +++ b/src/KOKKOS/mliap_model_python_kokkos.cpp @@ -76,9 +76,11 @@ MLIAPModelPythonKokkos::MLIAPModelPythonKokkos(LAMMPS *lmp, char *co PyList_Append(py_path, PyUnicode_FromString(potentials_path)); } PyGILState_Release(gstate); - if (coefffilename) read_coeffs(coefffilename); + if (coefffilename) { + read_coeffs(coefffilename); + MLIAPModelKokkos::set_k_coeffelem(); + } - if (coefffilename) MLIAPModelKokkos::set_k_coeffelem(); nonlinearflag = 1; }