Fix GPU device linkage for surface thermochemistry

Author: Thomas Jackson

toolchain/mfc/run/input.py

@@ -131,15 +131,25 @@ def get_cantera_surface(self):
 
         raise common.MFCException(f"Cantera surface file '{surface_file}' with phase " f"'{surface_phase}' could not be loaded. " f"Searched: {', '.join(candidates)}.")
 
-    def generate_surface_thermochem(self, sol, surface) -> str:
+    def generate_surface_thermochem(self, sol, surface, directive_str=None) -> str:
         """Generate the MFC heterogeneous surface-chemistry Fortran module."""
+
+        if directive_str == "mp":
+            gpu_routine_define = "#define GPU_ROUTINE(name) !$omp declare target device_type(any)"
+        elif directive_str == "acc":
+            gpu_routine_define = "#define GPU_ROUTINE(name) !$acc routine seq"
+        else:
+            gpu_routine_define = "#define GPU_ROUTINE(name) ! name"
+
         if surface is None:
             num_species = len(sol.species_names)
 
             lines = [
                 "! This file is automatically generated by the MFC toolchain.",
                 "! Do not edit manually.",
                 "",
+                gpu_routine_define,
+                "",
                 "module m_surface_thermochem",
                 "",
                 "    use m_precision_select, only: wp",
@@ -155,6 +165,8 @@ def generate_surface_thermochem(self, sol, surface) -> str:
                 "    subroutine get_surface_net_production_rates( &",
                 "        density, temperature, mass_fractions, omega_s)",
                 "",
+                "        GPU_ROUTINE(get_surface_net_production_rates)",
+                "",
                 "        real(wp), intent(in) :: density",
                 "        real(wp), intent(in) :: temperature",
                 f"        real(wp), intent(in) :: mass_fractions({num_species})",
@@ -167,6 +179,8 @@ def generate_surface_thermochem(self, sol, surface) -> str:
                 "    subroutine get_surface_reaction_heat_flux( &",
                 "        density, temperature, mass_fractions, q_rxn)",
                 "",
+                "        GPU_ROUTINE(get_surface_reaction_heat_flux)",
+                "",
                 "        real(wp), intent(in) :: density",
                 "        real(wp), intent(in) :: temperature",
                 f"        real(wp), intent(in) :: mass_fractions({num_species})",
@@ -257,6 +271,8 @@ def h_rt(a):
             "! This file is automatically generated by the MFC toolchain.",
             "! Do not edit manually.",
             "",
+            gpu_routine_define,
+            "",
             "module m_surface_thermochem",
             "",
             "    use m_precision_select, only: wp",
@@ -273,6 +289,8 @@ def h_rt(a):
             "    subroutine get_surface_net_production_rates( &",
             "        density, temperature, mass_fractions, omega_s)",
             "",
+            "        GPU_ROUTINE(get_surface_net_production_rates)",
+            "",
             "        real(wp), intent(in) :: density",
             "        real(wp), intent(in) :: temperature",
             f"        real(wp), intent(in) :: mass_fractions({len(gas_species)})",
@@ -352,6 +370,8 @@ def append_reaction_rate(lines, reaction_number, reaction):
                 "    subroutine get_surface_reaction_heat_flux( &",
                 "        density, temperature, mass_fractions, q_rxn)",
                 "",
+                "        GPU_ROUTINE(get_surface_reaction_heat_flux)",
+                "",
                 "        real(wp), intent(in) :: density",
                 "        real(wp), intent(in) :: temperature",
                 f"        real(wp), intent(in) :: mass_fractions({len(gas_species)})",
@@ -471,6 +491,7 @@ def generate_fpp(self, target) -> None:
             surface_thermochem_code = self.generate_surface_thermochem(
                 sol,
                 surface,
+                directive_str,
             )
 
             surface_thermochem_path = os.path.join(