Merge pull request lammps#4538 from bathmatt/mliap-coefs-bug

Fixed invalid ref of coeffs in pair style mliap/kk

Author: akohlmey

src/KOKKOS/mliap_model_kokkos.h

@@ -35,6 +35,8 @@ template <class DeviceType> 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");

src/KOKKOS/mliap_model_python_kokkos.cpp

@@ -76,9 +76,11 @@ MLIAPModelPythonKokkos<DeviceType>::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<DeviceType>::set_k_coeffelem();
+  }
 
-  if (coefffilename) MLIAPModelKokkos<DeviceType>::set_k_coeffelem();
 
   nonlinearflag = 1;
 }