diff --git a/docs/documentation/case.md b/docs/documentation/case.md index 219bddb1f1..b3e909e18d 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -363,6 +363,9 @@ This is enabled by adding ``'elliptic_smoothing': "T",`` and ``'elliptic_smoothi | `airfoil_id` | Integer | Index into `ib_airfoil` array for NACA airfoil geometry patches. | | `model_id` | Integer | Index into `stl_models` array for STL/OBJ geometry patches. | | `slip` | Logical | Apply a slip boundary | +| `thermal_bc` | Integer | Thermal boundary-condition selector: 0 = zero-normal-gradient temperature, 1 = prescribed wall temperature, 2 = reacting surface energy balance. | +| `Twall` | Real | Prescribed wall temperature used when `thermal_bc = 1`. | +| `surface_reaction` | Integer | Heterogeneous surface-reaction flag: 0 = disabled, 1 = enabled. | | `moving_ibm` | Integer | Sets the method used for IB movement. | | `vel(i)` | Real | Initial velocity of the moving IB in the i-th direction. | | `angular_vel(i)` | Real | Initial angular velocity of the moving IB in the i-th direction. | @@ -413,6 +416,12 @@ Additional details on this specification can be found in [NACA airfoil](https:// - `slip` applies a slip boundary to the surface of the patch if true and a no-slip boundary condition to the surface if false. +- `thermal_bc` selects the thermal immersed-boundary condition. A value of 0 applies a zero-normal-gradient temperature condition, 1 prescribes the wall temperature using `Twall`, and 2 solves the reacting-surface energy balance for the surface temperature. The `thermal_bc = 2` option requires `surface_reaction = 1`. A non-zero `thermal_bc` requires `chemistry = T` and cannot be combined with `inj_species > 0`, since the thermal condition is applied by the chemistry ghost-state reconstruction, which an injecting surface bypasses. + +- `Twall` specifies the prescribed surface temperature when `thermal_bc = 1` and must be positive in that case. + +- `surface_reaction` enables heterogeneous surface chemistry when set to 1. Surface reactions require `chemistry = T` and cannot be combined with `inj_species > 0`. + - For STL/OBJ geometry (geometry 5 or 12), set `model_id` to index into the `stl_models` array and specify `model_filepath`, `model_scale`, `model_translate`, and `model_threshold` on that entry. - `moving_ibm` sets the method by which movement will be applied to the immersed boundary. Using 0 will result in no movement. Using 1 will result 1-way coupling where the boundary moves at a constant rate and applied forces to the fluid based upon its own motion. In 1-way coupling, the fluid does not apply forces back onto the IB. Using 2 will result in 2-way coupling, where the boundary pushes on the fluid and the fluid pushes back on the boundary via pressure and viscous forces. If external forces are applied, the boundary will also experience those forces. @@ -1247,6 +1256,8 @@ When ``cyl_coord = 'T'`` is set in 2D the following constraints must be met: | `chem_params%%adap_substeps` | Logical | Per-rank adaptive sub-step count driven by local stiffness | | `chem_params%%reaction_substeps_max` | Integer | Sub-step ceiling when `adap_substeps` is enabled | | `cantera_file` | String | Cantera-format mechanism file (e.g., .yaml) | +| `surface_cantera_file` | String | Cantera-format mechanism file for heterogeneous surface chemistry | +| `surface_phase` | String | Cantera interface phase name for heterogeneous surface chemistry | - `chem_params%%transport_model` specifies the methodology for calculating diffusion coefficients and other transport properties, `1` for mixture-average, `2` for Unity-Lewis - `chem_params%%reaction_substeps` controls how the reaction source is integrated. With `0` (default) the net production rates are added to the flow right-hand side and advanced by the flow time stepper (fine for hydrogen). With a value `> 0`, the reaction is instead integrated by operator splitting after each flow update: every cell's constant-density, constant-internal-energy reactor is advanced over the timestep with that many sub-steps of an **α-QSS** (quasi-steady-state) integrator — a matrix-free, Jacobian-free predictor–corrector (Mott/CHEMEQ2) that splits the net rate into creation/destruction parts and applies a Padé α-weighting, so it stays stable on stiff mechanisms where an explicit source diverges. This decouples the (often much faster) chemical timescale from the flow timestep and is required for stiff mechanisms — e.g. hydrocarbons such as GRI-Mech methane, which otherwise diverge on the first step @@ -1254,6 +1265,8 @@ When ``cyl_coord = 'T'`` is set in 2D the following constraints must be met: - `cantera_file` specifies the chemical mechanism file. If the file is part of the standard Cantera library, only the filename is required. Otherwise, the file must be located in the same directory as your `case.py` file +- `surface_cantera_file` and `surface_phase` specify the Cantera mechanism file and interface phase used for heterogeneous surface chemistry. These parameters must be specified together when a surface mechanism is used. + MFC generates and compiles the mechanism's Fortran routines itself. Supported mechanism features and the Cantera-only mixing-layer initialization are described in @ref thermochemistry "Thermochemistry implementation". ### 18. Chemistry-Specific Boundary Conditions diff --git a/docs/documentation/testing.md b/docs/documentation/testing.md index b2b35eceb6..9d3f0a70d0 100644 --- a/docs/documentation/testing.md +++ b/docs/documentation/testing.md @@ -104,6 +104,15 @@ Each of these fails quietly rather than loudly. carrying both labels at once and also matches nothing. An empty selection then exits **143**, which reads like an external kill rather than an empty filter. Pass UUIDs when you want the union of several groups. +- **`Chemistry` is the one label not read off the trace.** Any case with ``chemistry='T'`` + answers to it, because it selects a *build* and not just a test: Frontier AMD's GPU lane + compiles its chemistry binaries in a separate SLURM job invoked with `-o Chemistry` + (`.github/workflows/common/build.sh`) and then tests with `--no-build`, so a chemistry + case the filter misses is never compiled there and fails with a missing binary. Examples + are auto-registered as ` -> Example -> ` and so can never carry the label + by hand. If you add a chemistry case, you get this for free; do not re-add the label to + a trace to compensate, since the UUID is a hash of the trace and renaming orphans the + golden directory. - **Sibling `define_case_d` calls at the same stack level are never combined.** Two switches that only matter together therefore get no effective coverage unless one is pushed onto the stack and the other defined beneath it — `avg_state=1`, for instance, is only read diff --git a/docs/documentation/thermochemistry.md b/docs/documentation/thermochemistry.md index ceac14f7db..6a99ce3962 100644 --- a/docs/documentation/thermochemistry.md +++ b/docs/documentation/thermochemistry.md @@ -19,6 +19,7 @@ renders the Fortran template. Neither is a runtime solver dependency. | `thermochem/expressions.py` | NASA7, reaction-rate, equilibrium and transport expressions | | `thermochem/fortran.py` | Supported-feature checks, expression formatting and module generation | | `thermochem/module.fpp.mako` | Fortran interface and numerical routines | +| `thermochem/surface.py`, `surface.fpp.mako` | Heterogeneous surface-chemistry checks and module | | `thermochem/fingerprint.py` | Mechanism and generator content identities for build reuse | | `run/input.py` | Mechanism resolution and generation for each target | @@ -58,6 +59,22 @@ can therefore differ in roundoff from the former double-literal expressions. Troe falloff guards the logarithm at zero reduced pressure, including when a compiler evaluates both arguments of a Fortran `merge` expression. +# Surface chemistry + +Reacting immersed boundaries (`surface_cantera_file`, `surface_phase`) also use +`generate_surface_fortran`, which writes `m_surface_thermochem.fpp` for the simulation +target. It shares the gas generator's rate-coefficient and NASA7 expressions and its +`wp`/`$:GPU_ROUTINE` conventions, and calls `m_thermochem` for concentrations and gas +enthalpies. The module provides the gas-species net production rates and the heat +released by the surface reactions; without a surface mechanism both return zero. + +The supported model is a bulk solid reacting with gas species: irreversible +(interface-)Arrhenius reactions whose rates depend on gas concentrations, with +explicit orders allowed. Adjacent bulk phases, such as graphite, have unit activity +and enter the reaction enthalpy through their NASA7 thermodynamics at the reference +pressure. Sticking, Blowers-Masel and coverage-dependent rates, reversible surface +reactions, and surface-site species are rejected before emission. + # Mixing-layer initial conditions The temporal 2D, spatial 2D and temporal 3D reacting mixing-layer examples share @@ -92,7 +109,8 @@ After bootstrapping the toolchain, run: ```sh PYTHONPATH=toolchain build/venv/bin/pytest -q \ - toolchain/mfc/test_thermochem.py toolchain/mfc/test_flamelet.py + toolchain/mfc/test_thermochem.py toolchain/mfc/test_flamelet.py \ + toolchain/mfc/test_surface_chemistry_codegen.py ./mfc.sh test --no-mpi -j 8 --only Chemistry ``` @@ -106,5 +124,9 @@ with OpenACC and OpenMP directives. They run the generated source through Fypp w MFC's macros, as the build does. The directive tests execute on the host; they do not validate GPU offload on accelerator hardware. +The surface tests compile the example carbon mechanism's module and compare gas +production rates and reaction heat with Cantera's interface kinetics, check the +gasified carbon mass balance, and cover each rejected rate law. + Initialization tests check stream limits, normalization, elemental composition, enthalpy, density and a burning hot profile for both mixing-layer mechanisms. diff --git a/examples/2D_ibm_reacting_surface/carbon_gasphase_reduced_gri11.yaml b/examples/2D_ibm_reacting_surface/carbon_gasphase_reduced_gri11.yaml new file mode 100644 index 0000000000..8956d7468f --- /dev/null +++ b/examples/2D_ibm_reacting_surface/carbon_gasphase_reduced_gri11.yaml @@ -0,0 +1,615 @@ +generator: YamlWriter +cantera-version: 3.1.0 +git-commit: 6e00275 +date: Thu Sep 10 05:23:12 2026 +phases: +- name: gas + thermo: ideal-gas + elements: + - C + - O + - H + - N + species: + - CO + - CO2 + - H2 + - H2O + - O2 + - N2 + - H + - O + - OH + - HO2 + - H2O2 + kinetics: bulk + skip-undeclared-third-bodies: true + transport: mixture-averaged + state: + T: 0.001 + density: 0.001 + Y: + CO: 1.0 +species: +- name: CO + composition: + C: 1.0 + O: 1.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 3.57953347 + - -0.00061035368 + - 1.01681433e-06 + - 9.07005884e-10 + - -9.04424499e-13 + - -14344.086 + - 3.50840928 + - - 2.71518561 + - 0.00206252743 + - -9.98825771e-07 + - 2.30053008e-10 + - -2.03647716e-14 + - -14151.8724 + - 7.81868772 + note: TPIS79 + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: + C: 1.0 + O: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 2.35677352 + - 0.00898459677 + - -7.12356269e-06 + - 2.45919022e-09 + - -1.43699548e-13 + - -48371.9697 + - 9.90105222 + - - 3.85746029 + - 0.00441437026 + - -2.21481404e-06 + - 5.23490188e-10 + - -4.72084164e-14 + - -48759.166 + - 2.27163806 + note: L7/88 + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.0 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: H2 + composition: + H: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 2.34433112 + - 0.00798052075 + - -1.9478151e-05 + - 2.01572094e-08 + - -7.37611761e-12 + - -917.935173 + - 0.683010238 + - - 3.3372792 + - -4.94024731e-05 + - 4.99456778e-07 + - -1.79566394e-10 + - 2.00255376e-14 + - -950.158922 + - -3.20502331 + note: TPIS78 + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H2O + composition: + H: 2.0 + O: 1.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 4.19864056 + - -0.0020364341 + - 6.52040211e-06 + - -5.48797062e-09 + - 1.77197817e-12 + - -30293.7267 + - -0.849032208 + - - 3.03399249 + - 0.00217691804 + - -1.64072518e-07 + - -9.7041987e-11 + - 1.68200992e-14 + - -30004.2971 + - 4.9667701 + note: L8/89 + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: O2 + composition: + O: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 3.78245636 + - -0.00299673416 + - 9.84730201e-06 + - -9.68129509e-09 + - 3.24372837e-12 + - -1063.94356 + - 3.65767573 + - - 3.28253784 + - 0.00148308754 + - -7.57966669e-07 + - 2.09470555e-10 + - -2.16717794e-14 + - -1088.45772 + - 5.45323129 + note: TPIS89 + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: + N: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 300.0 + - 1000.0 + - 5000.0 + data: + - - 3.298677 + - 0.0014082404 + - -3.963222e-06 + - 5.641515e-09 + - -2.444854e-12 + - -1020.8999 + - 3.950372 + - - 2.92664 + - 0.0014879768 + - -5.68476e-07 + - 1.0097038e-10 + - -6.753351e-15 + - -922.7977 + - 5.980528 + note: '121286' + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: H + composition: + H: 1.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 2.5 + - 7.05332819e-13 + - -1.99591964e-15 + - 2.30081632e-18 + - -9.27732332e-22 + - 25473.6599 + - -0.446682853 + - - 2.50000001 + - -2.30842973e-11 + - 1.61561948e-14 + - -4.73515235e-18 + - 4.98197357e-22 + - 25473.6599 + - -0.446682914 + note: L7/88 + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 +- name: O + composition: + O: 1.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 3.1682671 + - -0.00327931884 + - 6.64306396e-06 + - -6.12806624e-09 + - 2.11265971e-12 + - 29122.2592 + - 2.05193346 + - - 2.56942078 + - -8.59741137e-05 + - 4.19484589e-08 + - -1.00177799e-11 + - 1.22833691e-15 + - 29217.5791 + - 4.78433864 + note: "L1/90\n GRI-Mech Version 3.0 Thermodynamics released 7/30/99\n NASA Polynomial\ + \ format for CHEMKIN-II\n see README file for disclaimer\n" + transport: + model: gas + geometry: atom + diameter: 2.75 + well-depth: 80.0 +- name: OH + composition: + H: 1.0 + O: 1.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 3.99201543 + - -0.00240131752 + - 4.61793841e-06 + - -3.88113333e-09 + - 1.3641147e-12 + - 3615.08056 + - -0.103925458 + - - 3.09288767 + - 0.000548429716 + - 1.26505228e-07 + - -8.79461556e-11 + - 1.17412376e-14 + - 3858.657 + - 4.4766961 + note: RUS78 + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 +- name: HO2 + composition: + H: 1.0 + O: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 4.30179801 + - -0.00474912051 + - 2.11582891e-05 + - -2.42763894e-08 + - 9.29225124e-12 + - 294.80804 + - 3.71666245 + - - 4.0172109 + - 0.00223982013 + - -6.3365815e-07 + - 1.1424637e-10 + - -1.07908535e-14 + - 111.856713 + - 3.78510215 + note: L5/89 + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: + H: 2.0 + O: 2.0 + thermo: + model: NASA7 + temperature-ranges: + - 200.0 + - 1000.0 + - 3500.0 + data: + - - 4.27611269 + - -0.000542822417 + - 1.67335701e-05 + - -2.15770813e-08 + - 8.62454363e-12 + - -17702.5821 + - 3.43505074 + - - 4.16500285 + - 0.00490831694 + - -1.90139225e-06 + - 3.71185986e-10 + - -2.87908305e-14 + - -17861.7877 + - 2.91615662 + note: L7/88 + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 3.8 +reactions: +- equation: 2 O + M <=> O2 + M + type: three-body + rate-constant: + A: 120000000000.0 + b: -1.0 + Ea: 0.0 + efficiencies: + CO: 1.75 + CO2: 3.6 + H2: 2.4 + H2O: 15.4 +- equation: H + O + M <=> OH + M + type: three-body + rate-constant: + A: 500000000000.0 + b: -1.0 + Ea: 0.0 + efficiencies: + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 +- equation: H2 + O <=> H + OH + rate-constant: + A: 38.7 + b: 2.7 + Ea: 26191840.0 +- equation: HO2 + O <=> O2 + OH + rate-constant: + A: 20000000000.0 + b: 0.0 + Ea: 0.0 +- equation: H2O2 + O <=> HO2 + OH + rate-constant: + A: 9630.0 + b: 2.0 + Ea: 16736000.0 +- equation: CO + O (+M) <=> CO2 (+M) + type: falloff + low-P-rate-constant: + A: 602000000.0 + b: 0.0 + Ea: 12552000.0 + high-P-rate-constant: + A: 18000000.0 + b: 0.0 + Ea: 9978840.0 + efficiencies: + CO: 1.5 + CO2: 3.5 + H2: 2.0 + H2O: 6.0 + O2: 6.0 +- equation: CO + O2 <=> CO2 + O + rate-constant: + A: 2500000000.0 + b: 0.0 + Ea: 199995200.0 +- equation: H + O2 + M <=> HO2 + M + type: three-body + rate-constant: + A: 2800000000000.0 + b: -0.86 + Ea: 0.0 + efficiencies: + CO: 0.75 + CO2: 1.5 + H2O: 0.0 + N2: 0.0 + O2: 0.0 +- equation: H + O2 + O2 <=> HO2 + O2 + rate-constant: + A: 20800000000000.0 + b: -1.24 + Ea: 0.0 +- equation: H + O2 + H2O <=> HO2 + H2O + rate-constant: + A: 11260000000000.0 + b: -0.76 + Ea: 0.0 +- equation: H + O2 + N2 <=> HO2 + N2 + rate-constant: + A: 26000000000000.0 + b: -1.24 + Ea: 0.0 +- equation: H + O2 <=> O + OH + rate-constant: + A: 26500000000000.0 + b: -0.6707 + Ea: 71299544.0 +- equation: 2 H + M <=> H2 + M + type: three-body + rate-constant: + A: 1000000000000.0 + b: -1.0 + Ea: 0.0 + efficiencies: + CO2: 0.0 + H2: 0.0 + H2O: 0.0 +- equation: 2 H + H2 <=> H2 + H2 + rate-constant: + A: 90000000000.0 + b: -0.6 + Ea: 0.0 +- equation: 2 H + H2O <=> H2 + H2O + rate-constant: + A: 60000000000000.0 + b: -1.25 + Ea: 0.0 +- equation: 2 H + CO2 <=> H2 + CO2 + rate-constant: + A: 550000000000000.0 + b: -2.0 + Ea: 0.0 +- equation: H + OH + M <=> H2O + M + type: three-body + rate-constant: + A: 2.2e+16 + b: -2.0 + Ea: 0.0 + efficiencies: + H2: 0.73 + H2O: 3.65 +- equation: H + HO2 <=> H2O + O + rate-constant: + A: 3970000000.0 + b: 0.0 + Ea: 2807464.0 +- equation: H + HO2 <=> H2 + O2 + rate-constant: + A: 44800000000.0 + b: 0.0 + Ea: 4468512.0 +- equation: H + HO2 <=> 2 OH + rate-constant: + A: 84000000000.0 + b: 0.0 + Ea: 2656840.0 +- equation: H + H2O2 <=> H2 + HO2 + rate-constant: + A: 12100.0 + b: 2.0 + Ea: 21756800.0 +- equation: H + H2O2 <=> H2O + OH + rate-constant: + A: 10000000000.0 + b: 0.0 + Ea: 15062400.0 +- equation: H2 + OH <=> H + H2O + rate-constant: + A: 216000.0 + b: 1.51 + Ea: 14351120.0 +- equation: 2 OH (+M) <=> H2O2 (+M) + type: falloff + low-P-rate-constant: + A: 2300000000000.0 + b: -0.9 + Ea: -7112800.0 + high-P-rate-constant: + A: 74000000000.0 + b: -0.37 + Ea: 0.0 + Troe: + A: 0.7346 + T3: 94.0 + T1: 1756.0 + T2: 5182.0 + efficiencies: + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 +- equation: 2 OH <=> H2O + O + rate-constant: + A: 35.7 + b: 2.4 + Ea: -8828240.0 +- equation: HO2 + OH <=> H2O + O2 + rate-constant: + A: 14500000000.0 + b: 0.0 + Ea: -2092000.0 + duplicate: true +- equation: H2O2 + OH <=> H2O + HO2 + rate-constant: + A: 2000000000.0 + b: 0.0 + Ea: 1786568.0 + duplicate: true +- equation: H2O2 + OH <=> H2O + HO2 + rate-constant: + A: 1700000000000000.0 + b: 0.0 + Ea: 123051440.0 + duplicate: true +- equation: CO + OH <=> CO2 + H + rate-constant: + A: 47600.0 + b: 1.228 + Ea: 292880.0 +- equation: 2 HO2 <=> H2O2 + O2 + rate-constant: + A: 130000000.0 + b: 0.0 + Ea: -6819920.0 + duplicate: true +- equation: 2 HO2 <=> H2O2 + O2 + rate-constant: + A: 420000000000.0 + b: 0.0 + Ea: 50208000.0 + duplicate: true +- equation: CO + HO2 <=> CO2 + OH + rate-constant: + A: 150000000000.0 + b: 0.0 + Ea: 98742400.0 +- equation: HO2 + OH <=> H2O + O2 + rate-constant: + A: 5000000000000.0 + b: 0.0 + Ea: 72508720.0 + duplicate: true +description: 'Eleven-species reduced GRI30 mechanism for MFC carbon-particle studies. + Species: CO, CO2, H2, H2O, O2, N2, H, O, OH, HO2, H2O2. Reactions are selected from + the locally installed Cantera gri30.yaml only when all reactant/product species + lie in this set. Third-body efficiency entries for undeclared species are removed.' diff --git a/examples/2D_ibm_reacting_surface/carbon_surface_bradley_11species.yaml b/examples/2D_ibm_reacting_surface/carbon_surface_bradley_11species.yaml new file mode 100644 index 0000000000..c09c1d65bf --- /dev/null +++ b/examples/2D_ibm_reacting_surface/carbon_surface_bradley_11species.yaml @@ -0,0 +1,94 @@ +description: |- + Porous-graphite heterogeneous carbon mechanism for MFC surface-chemistry tests. + + This Cantera surface mechanism was constructed manually from published + porous-graphite reaction kinetics. Gas-species thermodynamic and transport + data are referenced from Cantera's gri30.yaml, and solid-graphite + thermodynamic data are referenced from Cantera's graphite.yaml. + + The five heterogeneous reactions and Arrhenius rate constants are from: + Chelliah et al., Combust. Flame 104 (1996) 469-480. + The rate constants are also tabulated in Table 1(b) of: + Nicolás-Pérez et al., Mathematics 9 (2021) 2017, + doi:10.3390/math9172017. + + R1: C(s) + OH -> CO + H + R2: C(s) + O -> CO + R3: C(s) + H2O -> CO + H2 + R4: C(s) + CO2 -> 2 CO + R5: 2 C(s) + O2 -> 2 CO + + Rate form: + q_i = [gas reactant] B_i T^alpha_i exp(-E_i/(R_u T)) + + The nonporous-graphite O2 rate expression is not used; the porous-graphite + Arrhenius rate is used instead. + + +units: + length: m + time: s + quantity: kmol + activation-energy: J/kmol + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, N] + species: + - gri30.yaml/species: [CO, CO2, H2, H2O, O2, N2, H, O, OH, HO2, H2O2] + kinetics: gas + reactions: none + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +- name: graphite + thermo: fixed-stoichiometry + elements: [C] + species: + - graphite.yaml/species: [C(gr)] + state: {T: 300.0, P: 1 atm} + +- name: carbon_surface + thermo: ideal-surface + adjacent-phases: [gas, graphite] + elements: [C] + species: [C-site] + kinetics: surface + reactions: [bradley-porous-reactions] + site-density: 1.0e-8 + state: + T: 300.0 + coverages: {C-site: 1.0} + +species: +- name: C-site + composition: {C: 1} + thermo: + model: constant-cp + T0: 300.0 + h0: 0.0 + s0: 0.0 + cp0: 0.0 + +bradley-porous-reactions: +- equation: C(gr) + OH => CO + H + rate-constant: {A: 1.65, b: 0.5, Ea: 0.0} + orders: {C(gr): 0.0, OH: 1.0} + +- equation: C(gr) + O => CO + rate-constant: {A: 3.41, b: 0.5, Ea: 0.0} + orders: {C(gr): 0.0, O: 1.0} + +- equation: C(gr) + H2O => CO + H2 + rate-constant: {A: 6.00e7, b: 0.0, Ea: 2.690312e8} + orders: {C(gr): 0.0, H2O: 1.0} + +- equation: C(gr) + CO2 => 2 CO + rate-constant: {A: 6.00e7, b: 0.0, Ea: 2.690312e8} + orders: {C(gr): 0.0, CO2: 1.0} + +- equation: 2 C(gr) + O2 => 2 CO + rate-constant: {A: 2.20e6, b: 0.0, Ea: 1.799120e8} + orders: {C(gr): 0.0, O2: 1.0} + diff --git a/examples/2D_ibm_reacting_surface/case.py b/examples/2D_ibm_reacting_surface/case.py new file mode 100644 index 0000000000..e82b4ad8dd --- /dev/null +++ b/examples/2D_ibm_reacting_surface/case.py @@ -0,0 +1,283 @@ +#!/usr/bin/env python3 +""" +2-D heterogeneous reacting-surface example. + +An oxidizing gas mixture flows past a stationary circular carbon cylinder +represented by an immersed boundary. Heterogeneous surface reactions consume +gas-phase reactants and produce carbon-containing species at the cylinder +surface. + +This example exercises: + - immersed-boundary surface chemistry + - species diffusion + - homogeneous gas-phase chemistry + - heterogeneous surface species-flux boundary conditions + - prescribed surface temperature + +Gas-phase chemistry: + reduced 11-species GRI-based mechanism + +Surface chemistry: + heterogeneous carbon oxidation mechanism + +Required mechanism files: + carbon_gasphase_reduced_gri11.yaml + carbon_surface_bradley_11species.yaml +""" + +import json +import os +import sys + +import cantera as ct + +# +# USER PARAMETERS +# + +# Chemistry mechanisms +current_dir = os.path.dirname(os.path.abspath(__file__)) +ctfile = os.path.join(current_dir, "carbon_gasphase_reduced_gri11.yaml") +surface_ctfile = os.path.join(current_dir, "carbon_surface_bradley_11species.yaml") + +# Reacting immersed-boundary surface +# thermal_bc: 0 = zero normal temperature gradient +# 1 = prescribed surface temperature +# 2 = coupled surface energy balance +thermal_bc = 1 +surface_reaction = 1 # 0 = disabled; 1 = enabled + +# Freestream conditions +p_inf = 101325.0 # Pa +T_inf = 298.0 # K +u_inf = 18.9 # m/s + +# Freestream mass fractions +Y_inf = { + "N2": 0.760557, + "O2": 0.233000, + "H2O": 0.005800, + "CO2": 0.000643, +} + +# Prescribed cylinder surface temperature for thermal_bc = 1 +Twall = 1200.0 # K + +# Cylinder and domain geometry +D = 0.002 # cylinder diameter (m) +Lx = 7.0 * D +Ly = 6.0 * D +x_cyl = 2.0 * D +y_cyl = Ly / 2.0 +r_cyl = 0.5 * D + +# Grid and simulation duration +cells_per_D = 40 +cfl = 0.8 + +# Convective nondimensional time: Tstar = t * u_inf / D +Tstar = 12.0 +frames = 10 + +# Chemistry and transport +chemistry = "T" +diffusion = "T" +reactions = "T" +transport_model = 1 +substeps = 2 +adap = "F" +substeps_max = 8 + +# Numerics +low_Mach = 0 +fd_order = 4 + +# +# FREESTREAM AND FILM PROPERTIES +# + +gas = ct.Solution(ctfile) + +# Freestream properties +gas.TPY = T_inf, p_inf, Y_inf +Y_inf_vec = gas.Y.copy() +a_inf = gas.sound_speed +rho_inf = gas.density +mu_inf = gas.viscosity +Mach_inf = u_inf / a_inf +Re_D_inf = rho_inf * u_inf * D / mu_inf + +# Film properties evaluated at T_film = (T_inf + Twall)/2 +T_film = 0.5 * (T_inf + Twall) +gas.TPY = T_film, p_inf, Y_inf +rho_film = gas.density +mu_film = gas.viscosity +Re_D_film = rho_film * u_inf * D / mu_film + +# +# GRID +# + +dx = D / cells_per_D +dy = dx +Nx = int(round(Lx / dx)) +Ny = int(round(Ly / dy)) +m = Nx - 1 +n = Ny - 1 + +# +# TIME INTEGRATION +# + +# dt and NT provide diagnostic estimates only; MFC uses CFL-based +# adaptive time stepping for the actual simulation. +dt_est = cfl * dx / (u_inf + a_inf) +Tend = Tstar * D / u_inf +NT_est = int(Tend / dt_est) +t_save = Tend / frames + +# +# DIAGNOSTICS +# + +print( + f"""Reacting carbon-cylinder example +-------------------------------- +Gas mechanism = {os.path.basename(ctfile)} +Surface mechanism = {os.path.basename(surface_ctfile)} +Freestream = {Y_inf} +Pressure = {p_inf:.1f} Pa +Freestream T = {T_inf:.1f} K +Film T = {T_film:.1f} K +Mach number = {Mach_inf:.4f} +Freestream velocity = {u_inf:.4f} m/s +Re_D (freestream) = {Re_D_inf:.1f} +Re_D (film) = {Re_D_film:.1f} +Surface T = {Twall:.1f} K +Cylinder diameter = {D:.4e} m +Cells across D = {cells_per_D} +Grid = {Nx} x {Ny} +Domain in x = [0, {Lx*1e3:.2f}] mm +Domain in y = [0, {Ly*1e3:.2f}] mm +Total grid pts = {Nx*Ny} +Tstar = {Tstar:.2f} +Estimated time steps = {NT_est} +""", + file=sys.stderr, +) + +# +# MFC CASE +# + +case = { + "run_time_info": "T", + # Domain + "x_domain%beg": 0.0, + "x_domain%end": Lx, + "y_domain%beg": 0.0, + "y_domain%end": Ly, + "m": m, + "n": n, + "p": 0, + "cyl_coord": "F", + # Time integration + "cfl_adap_dt": "T", + "cfl_target": cfl, + "n_start": 0, + "t_save": t_save, + "t_stop": Tend, + # Numerics + "num_patches": 1, + "num_fluids": 1, + "model_eqns": 2, + "alt_soundspeed": "F", + "mpp_lim": "F", + "mixture_err": "T", + "time_stepper": 3, + "weno_order": 5, + "weno_eps": 1.0e-10, + "weno_Re_flux": "T", + "weno_avg": "T", + "avg_state": 2, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 2, + "low_Mach": low_Mach, + "wave_speeds": 1, + "viscous": "T", + "fd_order": fd_order, + # Boundary conditions: + # characteristic subsonic inflow at x-beg, + # outflow at x-end, and periodic boundaries in y + "bc_x%beg": -7, + "bc_x%end": -3, + "bc_y%beg": -1, + "bc_y%end": -1, + # Prescribed state for the characteristic subsonic inflow + "bc_x%grcbc_in": "T", + "bc_x%vel_in(1)": u_inf, + "bc_x%vel_in(2)": 0.0, + "bc_x%pres_in": p_inf, + "bc_x%alpha_rho_in(1)": rho_inf, + "bc_x%alpha_in(1)": 1.0, + # Chemistry and transport + "chemistry": chemistry, + "chem_params%diffusion": diffusion, + "chem_params%reactions": reactions, + "chem_params%transport_model": transport_model, + "chem_params%reaction_substeps": substeps, + "chem_params%adap_substeps": adap, + "chem_params%reaction_substeps_max": substeps_max, + "cantera_file": ctfile, + "surface_cantera_file": surface_ctfile, + "surface_phase": "carbon_surface", + "chem_wrt_T": "T", + # Initial freestream + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%x_centroid": 0.5 * Lx, + "patch_icpp(1)%y_centroid": 0.5 * Ly, + "patch_icpp(1)%length_x": Lx, + "patch_icpp(1)%length_y": Ly, + "patch_icpp(1)%vel(1)": u_inf, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": p_inf, + "patch_icpp(1)%alpha_rho(1)": rho_inf, + "patch_icpp(1)%alpha(1)": 1.0, + # Reacting carbon cylinder + # Offset the cylinder slightly from the grid symmetry line + # to seed the wake instability. + "ib": "T", + "num_ibs": 1, + "patch_ib(1)%geometry": 2, + "patch_ib(1)%x_centroid": x_cyl, + "patch_ib(1)%y_centroid": y_cyl + dy / 3.0, + "patch_ib(1)%radius": r_cyl, + "patch_ib(1)%slip": "F", + "patch_ib(1)%thermal_bc": thermal_bc, + "patch_ib(1)%Twall": Twall, + "patch_ib(1)%surface_reaction": surface_reaction, + # Fluid properties + "fluid_pp(1)%gamma": 1.0 / (1.4 - 1.0), + "fluid_pp(1)%eos": "stiffened_gas", + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%Re(1)": 1.0 / mu_inf, + # Output + "parallel_io": "T", + "format": "silo", + "precision": "single", + "prim_vars_wrt": "T", + "ib_state_wrt": "T", +} + + +# Initialize all gas species in Cantera mechanism order and request +# each species mass fraction in the simulation output. +for i in range(len(Y_inf_vec)): + case[f"patch_icpp(1)%Y({i + 1})"] = float(Y_inf_vec[i]) + case[f"chem_wrt_Y({i + 1})"] = "T" + + +if __name__ == "__main__": + print(json.dumps(case)) diff --git a/examples/2D_ibm_reacting_surface/plot_reacting_surface.py b/examples/2D_ibm_reacting_surface/plot_reacting_surface.py new file mode 100644 index 0000000000..e1e18fa37b --- /dev/null +++ b/examples/2D_ibm_reacting_surface/plot_reacting_surface.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python3 +"""Plot temperature, streamwise velocity, and CO mass fraction.""" + +import sys +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.colors import PowerNorm +from mpl_toolkits.axes_grid1 import make_axes_locatable + +case_dir = Path(__file__).resolve().parent +mfc_root = case_dir.parents[1] +sys.path.insert(0, str(mfc_root / "toolchain")) + +from mfc.viz.silo_reader import assemble_silo + +p0_dir = case_dir / "silo_hdf5" / "p0" +steps = sorted(int(f.stem) for f in p0_dir.glob("*.silo") if f.stem.isdigit()) +if not steps: + raise RuntimeError(f"No Silo output found in {p0_dir}") + +step = steps[-1] +data = assemble_silo(str(case_dir), step) + +x = np.asarray(data.x_cc).squeeze() +y = np.asarray(data.y_cc).squeeze() +V = data.variables + + +def orient(q): + q = np.asarray(q).squeeze() + return q.T if q.shape == (len(x), len(y)) else q + + +def first_field(*names): + for name in names: + if name in V: + return name + raise KeyError(f"Could not find any of: {', '.join(names)}") + + +T = orient(V[first_field("T", "temp", "temperature", "chem_T")]) +u = orient(V["vel1"]) +Y_CO = orient(V[first_field("CO", "Y_CO", "YCO", "chem_Y_CO", "chem_YCO", "Y1", "Y_1", "chem_Y1", "chem_Y_1")]) + +co_positive = Y_CO[Y_CO > 1.0e-12] +co_max = np.nanpercentile(co_positive, 99.0) if co_positive.size else np.nanmax(Y_CO) + + +def levels(q, vmin=None, vmax=None): + qmin = np.nanmin(q) if vmin is None else vmin + qmax = np.nanmax(q) if vmax is None else vmax + return np.linspace(qmin, qmax, 31) + + +fields = [ + ("Temperature (K)", T, "turbo", levels(T), None), + ("Streamwise velocity (m/s)", u, "RdBu_r", levels(u), None), + ("CO mass fraction", Y_CO, "inferno", levels(Y_CO, 0.0, co_max), PowerNorm(gamma=0.5, vmin=0.0, vmax=co_max)), +] + +fig, axes = plt.subplots(1, 3, figsize=(12.5, 4.2)) + +for ax, (title, q, cmap, lev, norm) in zip(axes, fields): + im = ax.contourf(x * 1e3, y * 1e3, q, levels=lev, cmap=cmap, norm=norm) + ax.set_aspect("equal", adjustable="box") + ax.set_xlabel("x (mm)") + ax.set_ylabel("y (mm)") + ax.set_title(title) + + divider = make_axes_locatable(ax) + cax = divider.append_axes("right", size="4%", pad=0.08) + fig.colorbar(im, cax=cax) + +fig.suptitle("Heterogeneous reacting flow past a carbon cylinder", fontsize=14) +plt.tight_layout(rect=[0, 0, 1, 0.95]) + +outfile = case_dir / f"reacting_surface_T_u_CO_{step:06d}.png" +fig.savefig(outfile, bbox_inches="tight") +print(f"Saved: {outfile}") +plt.show() diff --git a/examples/2D_ibm_reacting_surface/reacting_surface_T_u_CO_000010.png b/examples/2D_ibm_reacting_surface/reacting_surface_T_u_CO_000010.png new file mode 100644 index 0000000000..1aa7bae4c5 Binary files /dev/null and b/examples/2D_ibm_reacting_surface/reacting_surface_T_u_CO_000010.png differ diff --git a/src/common/m_constants.fpp b/src/common/m_constants.fpp index 09d598b19b..8350c7673f 100644 --- a/src/common/m_constants.fpp +++ b/src/common/m_constants.fpp @@ -14,6 +14,13 @@ module m_constants real(wp), parameter :: small_alf = 1.e-11_wp !< Small alf tolerance real(wp), parameter :: pi = 3.141592653589793_wp !< Pi real(wp), parameter :: verysmall = 1.e-12_wp !< Very small number + !> Temperature window the immersed-boundary reacting-surface state is kept inside. It is the range the NASA polynomials behind + !! the thermodynamic evaluations are fitted over -- 200 K is the T_low of every species in the mechanisms shipped with the + !! reacting-surface example -- so it is where those fits mean anything. Shared by the surface Newton solve, which searches + !! inside it, the ghost reconstruction, which will not extrapolate out of it, and the case checker, which rejects a prescribed + !! wall temperature outside it. + real(wp), parameter :: T_surface_min = 200._wp + real(wp), parameter :: T_surface_max = 5000._wp !> Radius cutoff to avoid division by zero for 3D spherical harmonic patch (geometry 14) real(wp), parameter :: small_radius = 1.e-32_wp integer, parameter :: num_stcls_min = 5 !< Minimum # of stencils diff --git a/src/common/m_derived_types.fpp b/src/common/m_derived_types.fpp index 295ca1d9de..4c048fad3f 100644 --- a/src/common/m_derived_types.fpp +++ b/src/common/m_derived_types.fpp @@ -353,11 +353,21 @@ module m_derived_types real(wp), dimension(1:3,1:3) :: rotation_matrix !> matrix that converts from fluid reference frame to IB reference frame real(wp), dimension(1:3,1:3) :: rotation_matrix_inverse - integer :: airfoil_id !< index into ib_airfoil(:) for airfoil geometry patches - integer :: model_id !< index into stl_models(:) for STL/OBJ geometry patches - real(wp) :: length_x, length_y, length_z !< Dimensions of the patch. x,y,z Lengths. - real(wp) :: radius !< Dimensions of the patch. radius. - logical :: slip + integer :: airfoil_id !< index into ib_airfoil(:) for airfoil geometry patches + integer :: model_id !< index into stl_models(:) for STL/OBJ geometry patches + real(wp) :: length_x, length_y, length_z !< Dimensions of the patch. x,y,z Lengths. + real(wp) :: radius !< Dimensions of the patch. radius. + logical :: slip + + ! Thermal immersed-boundary condition + ! 0 = zero-normal-gradient temperature + ! 1 = prescribed wall temperature (Twall) + ! 2 = reacting surface energy balance + integer :: thermal_bc + real(wp) :: Twall + + ! Heterogeneous surface reaction 0 = none 1 = enabled + integer :: surface_reaction integer :: moving_ibm !< 0 for no moving, 1 for moving, 2 for moving on forced path real(wp) :: v_blow !< Wall-normal surface blowing speed (burning/transpiring IB surface); 0 = impermeable integer :: inj_species !< Injected species index at a blowing surface (chemistry); 0 = mirror ambient diff --git a/src/pre_process/m_global_parameters.fpp b/src/pre_process/m_global_parameters.fpp index 9528e64f85..b358516fbf 100644 --- a/src/pre_process/m_global_parameters.fpp +++ b/src/pre_process/m_global_parameters.fpp @@ -340,6 +340,11 @@ contains patch_ib(i)%airfoil_id = 0 patch_ib(i)%model_id = 0 patch_ib(i)%slip = .false. + + patch_ib(i)%thermal_bc = 0 + patch_ib(i)%Twall = 0._wp + patch_ib(i)%surface_reaction = 0 + patch_ib(i)%v_blow = 0._wp patch_ib(i)%inj_species = 0 patch_ib(i)%burn_rate_exp = 0._wp diff --git a/src/pre_process/m_mpi_proxy.fpp b/src/pre_process/m_mpi_proxy.fpp index 826af94eb4..6753d818c3 100644 --- a/src/pre_process/m_mpi_proxy.fpp +++ b/src/pre_process/m_mpi_proxy.fpp @@ -125,13 +125,15 @@ contains call MPI_BCAST(patch_ib(i)%geometry, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) #:for VAR in [ 'x_centroid', 'y_centroid', 'z_centroid', & - & 'length_x', 'length_y', 'length_z', 'radius', 'v_blow', & + & 'length_x', 'length_y', 'length_z', 'radius', 'Twall', 'v_blow', & & 'burn_rate_exp', 'burn_rate_pref'] call MPI_BCAST(patch_ib(i)%${VAR}$, 1, mpi_p, 0, MPI_COMM_WORLD, ierr) #:endfor call MPI_BCAST(patch_ib(i)%airfoil_id, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(patch_ib(i)%model_id, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(patch_ib(i)%inj_species, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST(patch_ib(i)%thermal_bc, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST(patch_ib(i)%surface_reaction, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(patch_ib(i)%slip, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) end do diff --git a/src/simulation/m_checker.fpp b/src/simulation/m_checker.fpp index 0c1bc8f2da..f66d412d91 100644 --- a/src/simulation/m_checker.fpp +++ b/src/simulation/m_checker.fpp @@ -34,7 +34,7 @@ contains end if end if - if (ib .and. chemistry) then + if (ib) then call s_check_inputs_ib_injection end if @@ -101,16 +101,20 @@ contains end subroutine s_check_inputs_nvidia_uvm - !> Validates that each burning immersed-boundary patch injects a species index within the mechanism. inj_species indexes the - !! image-point mass-fraction array Ys_IP(1:num_species) in m_ibm; an out-of-range value is an out-of-bounds write (silent - !! corruption). Only reachable with chemistry. + !> Validates immersed-boundary injection, thermal, and heterogeneous surface-reaction parameters. + !> Validates the one immersed-boundary surface parameter that cannot be checked from the case file alone. + !! + !! Every other relation between these parameters -- the ranges, the chemistry and inj_species + !! combinations, the Twall window -- is between case-file values and lives in + !! case_validator.py, where it runs before any binary starts and is unit tested. num_species + !! is populated by Cantera at run time, so this bound has to be here. impure subroutine s_check_inputs_ib_injection integer :: i do i = 1, num_ibs - @:PROHIBIT(patch_ib(i)%inj_species > num_species, & - & "patch_ib inj_species must be <= num_species (it indexes the image-point species mass fractions; an out-of-range value writes out of bounds)") + ! lint: runtime-check num_species is populated by Cantera, not read from the case file + @:PROHIBIT(patch_ib(i)%inj_species > num_species, "patch_ib inj_species must be <= num_species") end do end subroutine s_check_inputs_ib_injection diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index 0637b76923..40ec320cbd 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -693,6 +693,11 @@ contains patch_ib(i)%airfoil_id = 0 patch_ib(i)%model_id = 0 patch_ib(i)%slip = .false. + + patch_ib(i)%thermal_bc = 0 + patch_ib(i)%Twall = 0._wp + patch_ib(i)%surface_reaction = 0 + patch_ib(i)%v_blow = 0._wp patch_ib(i)%inj_species = 0 patch_ib(i)%burn_rate_exp = 0._wp diff --git a/src/simulation/m_ibm.fpp b/src/simulation/m_ibm.fpp index d31c4addb7..eeb72735a5 100644 --- a/src/simulation/m_ibm.fpp +++ b/src/simulation/m_ibm.fpp @@ -22,14 +22,25 @@ module m_ibm use m_model use m_patch_geometries use m_collisions - use m_thermochem, only: num_species, gas_constant, get_mixture_molecular_weight, get_mixture_energy_mass + use m_thermochem, only: num_species, gas_constant, molecular_weights, get_mixture_molecular_weight, get_mixture_energy_mass, & + & get_mixture_thermal_conductivity_mixavg, get_species_mass_diffusivities_mixavg + + use m_surface_thermochem, only: get_surface_net_production_rates, get_surface_reaction_heat_flux implicit none private :: s_compute_image_points, s_compute_interpolation_coeffs, s_interpolate_image_point, s_find_ghost_points, & & s_find_num_ghost_points, s_compute_ghost_point_pressure, s_compute_ghost_point_velocity - ; public :: s_initialize_ibm_module, s_ibm_setup, s_ibm_correct_state, s_finalize_ibm_module + ; public :: s_initialize_ibm_module, s_ibm_setup, s_ibm_correct_state, s_finalize_ibm_module, s_report_ibm_surface + + !> Ghost points at which the reacting-surface Newton solve did not reach its tolerance, so the point fell back to a chemically + !! inert wall (keeping a prescribed Twall). Counted because that fallback is otherwise indistinguishable from a surface + !! mechanism that simply does nothing, and a run can look converged while the surface chemistry never engaged. + integer :: n_surface_not_converged = 0 + !> Ghost points whose levelset distance was not positive, leaving the surface gradient (X_IP - X_s)/d undefined. Separate from + !! the counter above because this is a grid/geometry degeneracy, not a kinetics failure. + integer :: n_surface_ill_posed = 0 type(integer_field), public :: ib_markers $:GPU_DECLARE(create='[ib_markers]') @@ -270,9 +281,13 @@ contains real(wp), dimension(nb*nmom) :: nmom_IP real(wp), dimension(nb*nnode) :: presb_IP, massv_IP #:endif - real(wp), dimension(${NUM_SPECIES}$) :: Ys_IP + real(wp), dimension(${NUM_SPECIES}$) :: Ys_IP, Ys_g, Ys_s, W_species real(wp) :: alpha_q, alpha_rho_q, e_q real(wp) :: T_IP, mw_IP, e_IP !< Image-point temperature, mixture MW, and mass-specific internal energy (chemistry) + real(wp) :: T_s, T_g, mw_s, mw_g, rho_s, mdot_s, v_stefan, d + logical :: surface_converged + integer :: n_not_converged, n_ill_posed !< Per-call reacting-surface failure tallies (see the module-level counters) + real(wp), dimension(3) :: norm !< Levelset normal at the ghost point, normalized below with buf ! Primitive variables at the image point associated with a ghost point, interpolated from surrounding fluid cells. real(wp), dimension(3) :: physical_loc !< Physical loc of GP @@ -311,11 +326,16 @@ contains end do $:END_GPU_PARALLEL_LOOP() + n_not_converged = 0 + n_ill_posed = 0 + if (num_gps > 0) then $:GPU_PARALLEL_LOOP(private='[i, physical_loc, dyn_pres, alpha_rho_IP, alpha_IP, alpha_rho_GP, pres_IP, pres_GP, & & vel_IP, vel_g, r_IP, v_IP, pb_IP, mv_IP, nmom_IP, presb_IP, massv_IP, rho, gamma, pi_inf, Re_K, & - & G_K, Gs, gp, radial_vector, j, k, l, q, qv_K, c_IP, nbub, patch_id, Ys_IP, T_IP, mw_IP, e_IP, & - & vel_sum_g, E_ghost, alpha_q, alpha_rho_q, e_q]', present='[ghost_points]') + & G_K, Gs, gp, norm, buf, radial_vector, j, k, l, q, qv_K, c_IP, nbub, patch_id, Ys_IP, & + & W_species, T_IP, mw_IP, e_IP, Ys_g, Ys_s, T_s, T_g, mw_s, mw_g, rho_s, mdot_s, v_stefan, d, & + & surface_converged, vel_sum_g, E_ghost, alpha_q, alpha_rho_q, e_q]', & + & reduction='[[n_not_converged, n_ill_posed]]', reductionOp='[+]', present='[ghost_points]') do i = 1, num_gps gp = ghost_points(i) if (.not. gp%interp_valid) cycle @@ -357,6 +377,59 @@ contains alpha_rho_IP(1) = pres_IP*mw_IP/(T_IP*gas_constant) end if + ! Thermal and heterogeneous reacting-surface boundary conditions. + v_stefan = 0._wp + surface_converged = .false. + + if (chemistry .and. patch_ib(patch_id)%inj_species == 0) then + ! Intrinsic gas state at the image point: rho_IP = (alpha*rho)_IP / alpha_IP + call get_mixture_molecular_weight(Ys_IP, mw_IP) + T_IP = pres_IP*mw_IP*alpha_IP(1)/(alpha_rho_IP(1)*gas_constant) + + if (patch_ib(patch_id)%surface_reaction == 1) then + ! Heterogeneous reacting surface. + d = abs(real(gp%levelset, kind=wp)) + + W_species(1:num_species) = molecular_weights(:) + + ! d is the gas-side gradient length for every surface flux, so a ghost point sitting exactly on the + ! immersed surface (grid-aligned rectangle patch, coincident STL facet) leaves the whole balance + ! undefined. Left alone the 1/d produces NaN residuals, and a NaN then defeats the pivot test in + ! s_solve_surface_linear_system -- NaN <= epsilon is false -- so the solve reports success and writes + ! NaN into the ghost state. Such a point is not solvable, so it is recorded and skipped rather than + ! having its distance rescaled to something it is not. + if (d > 0._wp) then + call s_solve_surface(pres_IP, T_IP, patch_ib(patch_id)%Twall, d, Ys_IP, W_species, & + & patch_ib(patch_id)%thermal_bc, Ys_s, T_s, mdot_s, surface_converged) + if (.not. surface_converged) n_not_converged = n_not_converged + 1 + else + n_ill_posed = n_ill_posed + 1 + end if + + if (surface_converged) then + call get_mixture_molecular_weight(Ys_s, mw_s) + + ! Intrinsic gas density at the reacting surface. + rho_s = pres_IP*mw_s/(gas_constant*T_s) + if (rho_s > 0._wp) v_stefan = mdot_s/rho_s + end if + end if + + ! Inert surface, or a reacting surface whose solve failed: zero species flux, so the surface composition + ! is the image-point composition. Only the chemistry is dropped on failure; a prescribed Twall is kept, + ! and thermal_bc = 2, which has no wall temperature without the energy balance, takes a zero gradient. + if (.not. surface_converged) then + Ys_s(1:num_species) = Ys_IP(1:num_species) + T_s = T_IP + if (patch_ib(patch_id)%thermal_bc == 1) T_s = patch_ib(patch_id)%Twall + end if + + call s_blend_ghost_state(T_IP, T_s, Ys_IP, Ys_s, T_g, Ys_g) + + call get_mixture_molecular_weight(Ys_g, mw_g) + alpha_rho_IP(1) = alpha_IP(1)*pres_IP*mw_g/(gas_constant*T_g) + end if + ! If in simulation, use acc mixture subroutines if (hypoelasticity) then call s_convert_species_to_mixture_variables_kernel(rho, gamma, pi_inf, qv_K, alpha_IP, alpha_rho_IP, Re_K, & @@ -405,6 +478,13 @@ contains ! Calculate velocity of ghost cell call s_compute_ghost_point_velocity(gp, patch_id, radial_vector, vel_IP, pres_IP, vel_g) + if (chemistry .and. patch_ib(patch_id)%inj_species == 0 .and. patch_ib(patch_id)%surface_reaction == 1 & + & .and. surface_converged) then + norm(1:3) = gp%levelset_norm + buf = sqrt(sum(norm**2)) + if (buf > 0._wp) vel_g = vel_g + v_stefan*norm/buf + end if + ! Set momentum vel_sum_g = 0._wp $:GPU_LOOP(parallelism='[seq]') @@ -427,18 +507,29 @@ contains ! Set Energy if (chemistry) then - ! Mirror the reacting-mixture state at the ghost point: interpolated species, - ! plus a thermodynamically consistent conserved energy from the mixture EOS. - ! (The gamma*pres_IP closure below is only valid for a calorically perfect gas - ! and yields an out-of-range temperature when inverted against the Cantera model.) - mw_IP = 0._wp - call get_mixture_molecular_weight(Ys_IP, mw_IP) - T_IP = pres_IP*mw_IP/(rho*gas_constant) - call get_mixture_energy_mass(T_IP, Ys_IP, e_IP) - $:GPU_LOOP(parallelism='[seq]') - do q = 1, num_species - q_cons_vf(eqn_idx%species%beg + q - 1)%sf(j, k, l) = rho*Ys_IP(q) - end do + ! Use the reconstructed thermal/species ghost state for an inert + ! thermal surface or a converged heterogeneous reacting surface. + if (patch_ib(patch_id)%inj_species == 0 .and. (patch_ib(patch_id)%surface_reaction == 0 & + & .or. surface_converged)) then + + call get_mixture_energy_mass(T_g, Ys_g, e_IP) + $:GPU_LOOP(parallelism='[seq]') + do q = 1, num_species + q_cons_vf(eqn_idx%species%beg + q - 1)%sf(j, k, l) = rho*Ys_g(q) + end do + else + ! Ordinary chemistry/injection, or fallback after a failed + ! heterogeneous surface solve: retain the image-point state. + mw_IP = 0._wp + call get_mixture_molecular_weight(Ys_IP, mw_IP) + T_IP = pres_IP*mw_IP/(rho*gas_constant) + call get_mixture_energy_mass(T_IP, Ys_IP, e_IP) + $:GPU_LOOP(parallelism='[seq]') + do q = 1, num_species + q_cons_vf(eqn_idx%species%beg + q - 1)%sf(j, k, l) = rho*Ys_IP(q) + end do + end if + q_cons_vf(eqn_idx%E)%sf(j, k, l) = rho*e_IP + dyn_pres else call s_compute_energy(pres_GP, alpha_rho_GP, alpha_IP, vel_sum_g, E_ghost) @@ -570,8 +661,37 @@ contains $:END_GPU_PARALLEL_LOOP() end if + n_surface_not_converged = n_surface_not_converged + n_not_converged + n_surface_ill_posed = n_surface_ill_posed + n_ill_posed + end subroutine s_ibm_correct_state + !> One line at the end of a run if the reacting surface ever failed to solve. Silence means every ghost point on every step + !! reached the surface-balance tolerance, i.e. the surface chemistry was actually applied everywhere it was asked for. + impure subroutine s_report_ibm_surface + + integer :: n_not_converged_glb, n_ill_posed_glb + + call s_mpi_reduce_int_sum(n_surface_not_converged, n_not_converged_glb) + call s_mpi_reduce_int_sum(n_surface_ill_posed, n_ill_posed_glb) + + if (proc_rank /= 0) return + + if (n_not_converged_glb > 0) then + print '(A,I0,A)', ' Immersed-boundary surface chemistry: the Newton solve did not converge at ', n_not_converged_glb, & + & ' ghost-point updates, which fell back to a chemically inert wall (Twall kept for thermal_bc = 1, ' & + & // 'zero temperature gradient for thermal_bc = 2).' + end if + + if (n_ill_posed_glb > 0) then + print '(A,I0,A)', ' Immersed-boundary surface chemistry: ', n_ill_posed_glb, & + & ' ghost-point updates had a zero levelset distance, leaving the surface balance undefined; those points ' & + & // 'fell back to a chemically inert wall (Twall kept for thermal_bc = 1, zero temperature gradient for ' & + & // 'thermal_bc = 2). Check the immersed geometry against the grid.' + end if + + end subroutine s_report_ibm_surface + !> Compute the image points for each ghost point impure subroutine s_compute_image_points() @@ -1871,4 +1991,403 @@ contains end subroutine s_finalize_ibm_module + !> Species flux residual at a heterogeneous reacting surface. + subroutine s_surface_species_residual(pres, T_s, d, Ys_IP, Ys_s, W_species, R_species, omega_s, mdot_s) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: pres, T_s, d + real(wp), intent(in) :: Ys_IP(num_species), Ys_s(num_species), W_species(num_species) + real(wp), intent(out) :: R_species(num_species), omega_s(num_species), mdot_s + real(wp) :: mw_IP, mw_s, rho_s, sum_BG + real(wp) :: Xs_IP(num_species), Xs_s(num_species) + real(wp) :: D_s(num_species), B_s(num_species), G_s(num_species) + integer :: k + + call get_mixture_molecular_weight(Ys_IP, mw_IP) + call get_mixture_molecular_weight(Ys_s, mw_s) + rho_s = pres*mw_s/(gas_constant*T_s) + + do k = 1, num_species + Xs_IP(k) = Ys_IP(k)*mw_IP/W_species(k) + Xs_s(k) = Ys_s(k)*mw_s/W_species(k) + end do + + call get_species_mass_diffusivities_mixavg(pres, T_s, Ys_s, D_s) + call get_surface_net_production_rates(rho_s, T_s, Ys_s, omega_s) + + mdot_s = 0._wp + do k = 1, num_species + mdot_s = mdot_s + W_species(k)*omega_s(k) + end do + + sum_BG = 0._wp + do k = 1, num_species + B_s(k) = rho_s*D_s(k)*W_species(k)/mw_s + G_s(k) = (Xs_IP(k) - Xs_s(k))/d + sum_BG = sum_BG + B_s(k)*G_s(k) + end do + + do k = 1, num_species + R_species(k) = -B_s(k)*G_s(k) + Ys_s(k)*(sum_BG + mdot_s) - W_species(k)*omega_s(k) + end do + + end subroutine s_surface_species_residual + + !> Surface energy residual: gas-side conduction balances heterogeneous reaction heat. Radiation and solid-side conduction are + !! omitted. + subroutine s_surface_energy_residual(pres, T_IP, T_s, d, Ys_s, R_energy) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: pres, T_IP, T_s, d + real(wp), intent(in) :: Ys_s(num_species) + real(wp), intent(out) :: R_energy + real(wp) :: mw_s, rho_s, k_s, q_rxn + + call get_mixture_molecular_weight(Ys_s, mw_s) + rho_s = pres*mw_s/(gas_constant*T_s) + + call get_mixture_thermal_conductivity_mixavg(T_s, Ys_s, k_s) + call get_surface_reaction_heat_flux(rho_s, T_s, Ys_s, q_rxn) + + R_energy = k_s*(T_s - T_IP)/d - q_rxn + + end subroutine s_surface_energy_residual + + !> Assemble the Newton residual for Ns species, with temperature appended only when it is solved. k_bath selects which species + !! balance the sum constraint displaces; see s_solve_surface for why it must be the most abundant one. + subroutine s_surface_residual(pres, T_IP, T_s, d, Ys_IP, Ys_s, W_species, k_bath, solve_temperature, flux_scale, & + & energy_scale, R, R_species, omega_s, mdot_s) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: pres, T_IP, T_s, d, flux_scale, energy_scale + real(wp), intent(in) :: Ys_IP(num_species), Ys_s(num_species), W_species(num_species) + integer, intent(in) :: k_bath + logical, intent(in) :: solve_temperature + real(wp), intent(out) :: R(num_species + 1), R_species(num_species), omega_s(num_species), mdot_s + real(wp) :: R_energy + integer :: k + + call s_surface_species_residual(pres, T_s, d, Ys_IP, Ys_s, W_species, R_species, omega_s, mdot_s) + + R = 0._wp + do k = 1, num_species + R(k) = R_species(k)/flux_scale + end do + R(k_bath) = sum(Ys_s) - 1._wp + + if (solve_temperature) then + call s_surface_energy_residual(pres, T_IP, T_s, d, Ys_s, R_energy) + R(num_species + 1) = R_energy/energy_scale + end if + + end subroutine s_surface_residual + + !> Ghost state for an immersed surface, from the image-point state and the surface state. + !! + !! The natural closure is the linear mirror phi_g = 2*phi_s - phi_IP, which is what makes the midpoint of the ghost/image + !! pair reproduce the surface value. Its -1 coefficient on phi_IP is unconditional, though, so it drives strictly positive + !! quantities negative whenever the surface value sits far below the image-point value: a cold wall in hot gas gives a + !! negative ghost temperature and hence a negative ghost density, and a species the surface consumes faster than half the + !! free-stream value gives a negative mass fraction. Rather than clamp the result -- which would break sum(Y) = 1 and hide + !! the excursion -- the ghost state is the largest convex blend of the mirror back toward the surface value that stays + !! physical: + !! + !! phi_g(theta) = phi_s + theta*(phi_s - phi_IP), theta in [0, 1] + !! + !! theta = 1 is the full second-order mirror; theta = 0 is the first-order Dirichlet ghost phi_g = phi_s, which is + !! Gibou et al. (JCP 176:205, 2002) Eq. 17 and is what they likewise fall back to where the linear form is ill-behaved. + !! One theta is shared by every species, so since both endpoints satisfy sum(Y) = 1, so does every blend between them -- + !! exactly, with no renormalization. Temperature gets its own theta: nothing couples it to the composition, and sharing + !! would let a trace radical the surface consumes to ~1e-9 (O and OH at a burning carbon wall) drag the thermal mirror + !! down with it, turning a 2100 K ghost into 1205 K over a species whose own excursion was 1e-9. The cost of limiting + !! is small: the mirror already delivers only first-order wall flux (Ezra et al., Int. J. Heat Mass Transfer, 2025), + !! and a boundary closure one order below the interior scheme retains the interior convergence rate (Gustafsson, + !! Math. Comp. 29:396, 1975). + !! + !! This bounds the ghost state; it does not make the boundary strictly conservative. Baskaya et al. (Computers & Fluids + !! 270:106134, 2024) trace the same cold-wall, large-gradient regime in ablation to ghost-cell mass conservation error + !! that surfaces as spurious blowing, and resolve it only by moving to a flux-based cut-cell boundary -- a different + !! discretization from this one, not a tuning of it. + subroutine s_blend_ghost_state(T_IP, T_s, Ys_IP, Ys_s, T_g, Ys_g) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: T_IP, T_s + real(wp), intent(in) :: Ys_IP(num_species), Ys_s(num_species) + real(wp), intent(out) :: T_g, Ys_g(num_species) + ! Stop short of the admissibility boundary rather than landing exactly on it, so that a mass fraction driven to the + ! limit stays strictly positive instead of becoming a hard zero that roundoff can push negative. + real(wp), parameter :: blend_safety = 0.9_wp + real(wp) :: theta_T, theta_Y + integer :: k + + ! Temperature is held inside the window the thermodynamic model is fitted over, not merely above zero. Positivity alone + ! is too weak: a 300 K wall in 1500 K gas admits theta = 0.225, and the 30 K ghost temperature that follows is positive + ! but evaluates the NASA polynomials far below their T_low. Both ends are constrained, since a hot wall extrapolates + ! the other way. T_s itself can sit outside the window only if the case prescribed a Twall there; theta = 0 then hands + ! back exactly that value rather than quietly substituting a different wall temperature. + theta_T = 1._wp + if (T_s < T_IP) theta_T = min(theta_T, blend_safety*(T_s - T_surface_min)/(T_IP - T_s)) + if (T_s > T_IP) theta_T = min(theta_T, blend_safety*(T_surface_max - T_s)/(T_s - T_IP)) + theta_T = max(theta_T, 0._wp) + + theta_Y = 1._wp + do k = 1, num_species + if (Ys_s(k) < Ys_IP(k)) theta_Y = min(theta_Y, blend_safety*Ys_s(k)/(Ys_IP(k) - Ys_s(k))) + end do + + T_g = T_s + theta_T*(T_s - T_IP) + do k = 1, num_species + Ys_g(k) = Ys_s(k) + theta_Y*(Ys_s(k) - Ys_IP(k)) + end do + + end subroutine s_blend_ghost_state + + !> Index of the most abundant species, i.e. the balance the sum constraint displaces. + !! + !! Closing sum(Y) = 1 by dropping one species' flux balance is standard (Surface CHEMKIN), but the dropped species absorbs + !! the roundoff of every other balance, so it must be the bath gas. Dropping a fixed index instead -- the last species in + !! the mechanism -- lands that error on whatever the mechanism happens to list last, which for the reduced GRI mechanism + !! shipped with the reacting-surface example is H2O2, a trace radical whose own surface balance then goes unenforced. + !! Cantera's solveSP re-scans for the largest species each iteration (evalSurfLarge) for this reason. + subroutine s_pick_bath_species(Ys_s, k_bath) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: Ys_s(num_species) + integer, intent(out) :: k_bath + integer :: k + + k_bath = 1 + do k = 2, num_species + if (Ys_s(k) > Ys_s(k_bath)) k_bath = k + end do + + end subroutine s_pick_bath_species + + !> Newton solve for a reacting surface. thermal_bc=0: zero-normal-gradient T; 1: prescribed T; 2: energy balance. + subroutine s_solve_surface(pres, T_IP, T_wall, d, Ys_IP, W_species, thermal_bc, Ys_s, T_s, mdot_s, converged) + + $:GPU_ROUTINE(parallelism='[seq]') + + real(wp), intent(in) :: pres, T_IP, T_wall, d + real(wp), intent(in) :: Ys_IP(num_species), W_species(num_species) + integer, intent(in) :: thermal_bc + real(wp), intent(out) :: Ys_s(num_species), T_s, mdot_s + logical, intent(out) :: converged + integer, parameter :: max_iter = 30, max_backtrack = 20 + real(wp), parameter :: fd_eps_Y = 1.e-7_wp, fd_eps_T = 1.e-6_wp + ! The Jacobian is a forward difference, so the Newton update carries O(sqrt(epsilon)) noise and the iteration turns + ! linear near the root. The residual itself is evaluated exactly, so a tighter tolerance is not unreachable, but it is + ! reached by stalling rather than converging -- which the caller then reports as a failed surface. Cantera's solveSP + ! runs the same 1e-7 forward-difference step against a 1e-4 relative tolerance; 1e-6 here stays well inside that. + real(wp), parameter :: tol = 1.e-6_wp + real(wp), parameter :: Y_tol = 100._wp*epsilon(1._wp) + real(wp) :: A(num_species + 1, num_species + 1), rhs(num_species + 1), delta(num_species + 1) + real(wp) :: R(num_species + 1), R_pert(num_species + 1), R_trial(num_species + 1) + real(wp) :: R_species(num_species), R_species_pert(num_species), R_species_trial(num_species) + real(wp) :: omega_s(num_species), omega_pert(num_species), omega_trial(num_species) + real(wp) :: Ys_pert(num_species), Ys_trial(num_species) + real(wp) :: mdot_pert, mdot_trial, T_pert, T_trial + real(wp) :: flux_scale, energy_scale, R_energy, dx, lambda, norm_R, norm_trial + logical :: solve_temperature, linear_success, accepted + integer :: nsolve, iter, j, iback, k_bath, k_bath_prev + + converged = .false. + Ys_s = Ys_IP + + select case (thermal_bc) + case (0) + T_s = T_IP + solve_temperature = .false. + case (1) + T_s = T_wall + solve_temperature = .false. + case (2) + T_s = min(max(T_IP, T_surface_min), T_surface_max) + solve_temperature = .true. + case default + T_s = T_IP + omega_s = 0._wp + mdot_s = 0._wp + return + end select + + nsolve = num_species + merge(1, 0, solve_temperature) + + call s_pick_bath_species(Ys_s, k_bath) + + call s_surface_species_residual(pres, T_s, d, Ys_IP, Ys_s, W_species, R_species, omega_s, mdot_s) + flux_scale = max(maxval(abs(R_species)), 1.e-12_wp) + energy_scale = 1._wp + if (solve_temperature) then + call s_surface_energy_residual(pres, T_IP, T_s, d, Ys_s, R_energy) + energy_scale = max(abs(R_energy), 1._wp) + end if + + call s_surface_residual(pres, T_IP, T_s, d, Ys_IP, Ys_s, W_species, k_bath, solve_temperature, flux_scale, energy_scale, & + & R, R_species, omega_s, mdot_s) + norm_R = maxval(abs(R(1:nsolve))) + if (norm_R < tol) then + converged = .true. + return + end if + + do iter = 1, max_iter + do j = 1, num_species + Ys_pert = Ys_s + T_pert = T_s + dx = fd_eps_Y*max(abs(Ys_s(j)), 1._wp) + if (Ys_s(j) + dx > 1._wp) dx = -dx + Ys_pert(j) = Ys_pert(j) + dx + + call s_surface_residual(pres, T_IP, T_pert, d, Ys_IP, Ys_pert, W_species, k_bath, solve_temperature, flux_scale, & + & energy_scale, R_pert, R_species_pert, omega_pert, mdot_pert) + A(1:nsolve,j) = (R_pert(1:nsolve) - R(1:nsolve))/dx + end do + + if (solve_temperature) then + Ys_pert = Ys_s + dx = fd_eps_T*max(abs(T_s), 1._wp) + T_pert = T_s + dx + if (T_pert > T_surface_max) then + dx = -dx + T_pert = T_s + dx + end if + + call s_surface_residual(pres, T_IP, T_pert, d, Ys_IP, Ys_pert, W_species, k_bath, solve_temperature, flux_scale, & + & energy_scale, R_pert, R_species_pert, omega_pert, mdot_pert) + A(1:nsolve,nsolve) = (R_pert(1:nsolve) - R(1:nsolve))/dx + end if + + rhs(1:nsolve) = -R(1:nsolve) + call s_solve_surface_linear_system(A, rhs, delta, nsolve, linear_success) + if (.not. linear_success) return + + lambda = 1._wp + accepted = .false. + do iback = 1, max_backtrack + Ys_trial = Ys_s + lambda*delta(1:num_species) + T_trial = T_s + if (solve_temperature) T_trial = T_s + lambda*delta(nsolve) + + if (minval(Ys_trial) < -Y_tol .or. maxval(Ys_trial) > 1._wp + Y_tol .or. T_trial < T_surface_min & + & .or. T_trial > T_surface_max) then + lambda = 0.5_wp*lambda + cycle + end if + + where (Ys_trial < 0._wp) Ys_trial = 0._wp + where (Ys_trial > 1._wp) Ys_trial = 1._wp + + call s_surface_residual(pres, T_IP, T_trial, d, Ys_IP, Ys_trial, W_species, k_bath, solve_temperature, & + & flux_scale, energy_scale, R_trial, R_species_trial, omega_trial, mdot_trial) + norm_trial = maxval(abs(R_trial(1:nsolve))) + if (norm_trial < norm_R) then + accepted = .true. + exit + end if + lambda = 0.5_wp*lambda + end do + + if (.not. accepted) return + + Ys_s = Ys_trial + T_s = T_trial + R = R_trial + R_species = R_species_trial + omega_s = omega_trial + mdot_s = mdot_trial + norm_R = norm_trial + + ! The composition has moved, so the species the sum constraint displaces may no longer be the most abundant one. + ! Re-closing changes what R means, so the residual is rebuilt on the rare steps where the choice actually changes. + k_bath_prev = k_bath + call s_pick_bath_species(Ys_s, k_bath) + if (k_bath /= k_bath_prev) then + call s_surface_residual(pres, T_IP, T_s, d, Ys_IP, Ys_s, W_species, k_bath, solve_temperature, flux_scale, & + & energy_scale, R, R_species, omega_s, mdot_s) + norm_R = maxval(abs(R(1:nsolve))) + end if + + if (norm_R < tol) then + converged = .true. + return + end if + end do + + end subroutine s_solve_surface + + !> Small dense linear solve with partial pivoting for the local surface Newton system. + subroutine s_solve_surface_linear_system(A, b, x, nsolve, success) + + $:GPU_ROUTINE(parallelism='[seq]') + + integer, intent(in) :: nsolve + real(wp), intent(inout) :: A(num_species + 1, num_species + 1) + real(wp), intent(inout) :: b(num_species + 1) + real(wp), intent(out) :: x(num_species + 1) + logical, intent(out) :: success + real(wp) :: factor, pivot_value, tmp, row_tmp(num_species + 1) + integer :: i, j, k, pivot + + success = .true. + x = 0._wp + + do k = 1, nsolve - 1 + pivot = k + pivot_value = abs(A(k, k)) + do i = k + 1, nsolve + if (abs(A(i, k)) > pivot_value) then + pivot = i + pivot_value = abs(A(i, k)) + end if + end do + if (pivot_value <= epsilon(1._wp)) then + success = .false. + return + end if + + if (pivot /= k) then + row_tmp(1:nsolve) = A(k,1:nsolve) + A(k,1:nsolve) = A(pivot,1:nsolve) + A(pivot,1:nsolve) = row_tmp(1:nsolve) + tmp = b(k) + b(k) = b(pivot) + b(pivot) = tmp + end if + + do i = k + 1, nsolve + factor = A(i, k)/A(k, k) + A(i, k) = 0._wp + do j = k + 1, nsolve + A(i, j) = A(i, j) - factor*A(k, j) + end do + b(i) = b(i) - factor*b(k) + end do + end do + + if (abs(A(nsolve, nsolve)) <= epsilon(1._wp)) then + success = .false. + return + end if + + x(nsolve) = b(nsolve)/A(nsolve, nsolve) + do i = nsolve - 1, 1, -1 + tmp = b(i) + do j = i + 1, nsolve + tmp = tmp - A(i, j)*x(j) + end do + if (abs(A(i, i)) <= epsilon(1._wp)) then + success = .false. + return + end if + x(i) = tmp/A(i, i) + end do + + end subroutine s_solve_surface_linear_system + end module m_ibm diff --git a/src/simulation/m_mpi_proxy.fpp b/src/simulation/m_mpi_proxy.fpp index f5fdfd17e3..71a13a1393 100644 --- a/src/simulation/m_mpi_proxy.fpp +++ b/src/simulation/m_mpi_proxy.fpp @@ -171,7 +171,7 @@ contains do i = 1, num_ibs #:for VAR in [ 'radius', 'length_x', 'length_y', 'length_z', & & 'x_centroid', 'y_centroid', 'z_centroid', 'slip', 'mass', 'v_blow', & - & 'burn_rate_exp', 'burn_rate_pref'] + & 'Twall', 'burn_rate_exp', 'burn_rate_pref'] call MPI_BCAST(patch_ib(i)%${VAR}$, 1, mpi_p, 0, MPI_COMM_WORLD, ierr) #:endfor #:for VAR in ['vel', 'angular_vel', 'angles', 'kin_hinge', 'kin_offset'] @@ -187,6 +187,8 @@ contains call MPI_BCAST(patch_ib(i)%airfoil_id, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(patch_ib(i)%model_id, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(patch_ib(i)%inj_species, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST(patch_ib(i)%thermal_bc, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST(patch_ib(i)%surface_reaction, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) end do ! manual: ib_airfoil (kept manual alongside patch_ib) diff --git a/src/simulation/m_start_up.fpp b/src/simulation/m_start_up.fpp index df311bca2b..8f1284e841 100644 --- a/src/simulation/m_start_up.fpp +++ b/src/simulation/m_start_up.fpp @@ -1120,6 +1120,7 @@ contains if (ib .and. ib_force_wrt) call s_close_ib_force_history() if (model_eqns == model_eqns_6eq) call s_report_pressure_relaxation() + if (ib .and. chemistry) call s_report_ibm_surface() call s_finalize_time_steppers_module() if (hypoelasticity) call s_finalize_hypoelastic_module() @@ -1194,6 +1195,11 @@ contains ib_patch%moment = dflt_real ib_patch%moving_ibm = particle_cloud(cloud_idx)%moving_ibm ib_patch%slip = .false. + ! Particles are inert surfaces: a cloud IB carries no case-file surface condition, so the thermal, + ! reaction and blowing fields must be set here rather than left as whatever patch_ib held. + ib_patch%thermal_bc = 0 + ib_patch%Twall = 0._wp + ib_patch%surface_reaction = 0 ib_patch%v_blow = 0._wp ib_patch%inj_species = 0 ib_patch%burn_rate_exp = 0._wp diff --git a/tests/F52F0D4C/golden-metadata.txt b/tests/F52F0D4C/golden-metadata.txt new file mode 100644 index 0000000000..8e76c1075c --- /dev/null +++ b/tests/F52F0D4C/golden-metadata.txt @@ -0,0 +1,159 @@ +This file was created on 2026-09-29 20:53:54.541291. + +mfc.sh: + + Invocation: test --no-gpu -j 16 --only F52F0D4C --generate + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: e80cf01277ce345a4ed06cc15544593f279972a6 on pr1821-dbg (dirty) + +simulation: + + CMake Configuration: + + CMake v3.25.2 on k005-008.hpcfund + + C : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc) + Fortran : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /work1/spencerbryngelson/sbryngelson/mfc-1821/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc + CXX : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/c++ + FC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v3.25.2 on k005-008.hpcfund + + C : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc) + Fortran : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /work1/spencerbryngelson/sbryngelson/mfc-1821/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc + CXX : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/c++ + FC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v3.25.2 on k005-008.hpcfund + + C : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc) + Fortran : GNU v12.2.0 (/opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /work1/spencerbryngelson/sbryngelson/mfc-1821/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/cc + CXX : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/c++ + FC : /opt/ohpc/pub/compiler/gcc/12.2.0/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 48 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 128 + On-line CPU(s) list: 0-127 + Vendor ID: AuthenticAMD + Model name: AMD EPYC 7V13 64-Core Processor + CPU family: 25 + Model: 1 + Thread(s) per core: 1 + Core(s) per socket: 64 + Socket(s): 2 + Stepping: 1 + Frequency boost: enabled + CPU max MHz: 3719.5830 + CPU min MHz: 1500.0000 + BogoMIPS: 4890.59 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid extd_apicid aperfmperf rapl pni pclmulqdq monitor ssse3 fma cx16 pcid sse4_1 sse4_2 movbe popcnt aes xsave avx f16c rdrand lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs skinit wdt tce topoext perfctr_core perfctr_nb bpext perfctr_llc mwaitx cpb cat_l3 cdp_l3 hw_pstate ssbd mba ibrs ibpb stibp vmmcall fsgsbase bmi1 avx2 smep bmi2 invpcid cqm rdt_a rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves cqm_llc cqm_occup_llc cqm_mbm_total cqm_mbm_local user_shstk clzero irperf xsaveerptr rdpru wbnoinvd amd_ppin brs arat npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold v_vmsave_vmload vgif v_spec_ctrl umip pku ospke vaes vpclmulqdq rdpid overflow_recov succor smca debug_swap + Virtualization: AMD-V + L1d cache: 4 MiB (128 instances) + L1i cache: 4 MiB (128 instances) + L2 cache: 64 MiB (128 instances) + L3 cache: 512 MiB (16 instances) + NUMA node(s): 2 + NUMA node0 CPU(s): 0-63 + NUMA node1 CPU(s): 64-127 + Vulnerability Gather data sampling: Not affected + Vulnerability Indirect target selection: Not affected + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Not affected + Vulnerability Reg file data sampling: Not affected + Vulnerability Retbleed: Not affected + Vulnerability Spec rstack overflow: Vulnerable: Safe RET, no microcode + Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization + Vulnerability Spectre v2: Mitigation; Retpolines; IBPB conditional; IBRS_FW; STIBP disabled; RSB filling; PBRSB-eIBRS Not affected; BHI Not affected + Vulnerability Srbds: Not affected + Vulnerability Tsa: Vulnerable: No microcode + Vulnerability Tsx async abort: Not affected + Vulnerability Vmscape: Mitigation; IBPB before exit to userspace + diff --git a/tests/F52F0D4C/golden.txt b/tests/F52F0D4C/golden.txt new file mode 100644 index 0000000000..646da4f103 --- /dev/null +++ b/tests/F52F0D4C/golden.txt @@ -0,0 +1,176 @@ +D/cons.1.00.000000.dat 1.1762331 1.1762331 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of file diff --git a/toolchain/mfc/build.py b/toolchain/mfc/build.py index ae6692fd47..9a8384c639 100644 --- a/toolchain/mfc/build.py +++ b/toolchain/mfc/build.py @@ -18,7 +18,7 @@ from .printer import cons from .run import input from .state import ARG, CFG, gpuConfigOptions -from .thermochem.fingerprint import generator_fingerprint, mechanism_fingerprint +from .thermochem.fingerprint import generator_fingerprint, mechanism_fingerprint, surface_fingerprint # Regex to parse build progress # Ninja format: [42/156] Building Fortran object ... @@ -311,6 +311,15 @@ def get_slug(self, case: Case) -> str: if case.params.get("chemistry", "F") == "T": m.update(mechanism_fingerprint(case.get_cantera_solution()).encode()) + # The surface mechanism determines m_surface_thermochem.fpp as the gas mechanism does + # m_thermochem.fpp, and it is not a case_optimization param, so it does not reach the hash + # via get_fpp(). Only simulation generates that module; keying pre_process on it would + # rebuild pre_process for a change it does not see. + if self.name == "simulation": + surface = case.get_cantera_surface() + if surface is not None: + m.update(surface_fingerprint(surface).encode()) + cfg = CFG() if cfg.gpu == gpuConfigOptions.ACC.value: prefix = "gpu-acc" diff --git a/toolchain/mfc/case_validator.py b/toolchain/mfc/case_validator.py index 304850b475..30d99a4590 100644 --- a/toolchain/mfc/case_validator.py +++ b/toolchain/mfc/case_validator.py @@ -21,7 +21,7 @@ from .common import MFCException from .params.definitions import CONSTRAINTS from .params.eos_families import EOS_FAMILIES -from .params.namelist_parser import get_fortran_constants +from .params.namelist_parser import get_fortran_constants, get_fortran_real_constants from .state import CFG # Above this the Ensemble-Averaged Bubble Model's O(alpha) expansion, which enters the closure as @@ -817,6 +817,51 @@ def check_ibm(self): ) self.prohibit(kin_model == 1 and (self.get(f"patch_ib({i})%kin_freq", 0) or 0) <= 0, f"patch_ib({i})%kin_freq must be > 0 when kin_model = 1") self.prohibit(kin_model == 2 and (self.get(f"patch_ib({i})%kin_pitch_rate", 0) or 0) <= 0, f"patch_ib({i})%kin_pitch_rate must be > 0 when kin_model = 2") + + # Surface injection, thermal condition and heterogeneous reaction. These are all + # relations between case-file parameters, so they belong here rather than in + # m_checker.fpp: the Fortran copy cannot be unit tested and drifts from this one. + # The single constraint that does need the run -- inj_species <= num_species, where + # num_species is populated by Cantera -- stays in s_check_inputs_ib_injection. + chemistry = self.get("chemistry", "F") == "T" + inj_species = self.get(f"patch_ib({i})%inj_species", 0) or 0 + thermal_bc = self.get(f"patch_ib({i})%thermal_bc", 0) or 0 + surface_reaction = self.get(f"patch_ib({i})%surface_reaction", 0) or 0 + + self.prohibit(inj_species < 0, f"patch_ib({i})%inj_species must be >= 0") + self.prohibit(thermal_bc not in (0, 1, 2), f"patch_ib({i})%thermal_bc must be 0, 1 or 2") + self.prohibit(surface_reaction not in (0, 1), f"patch_ib({i})%surface_reaction must be 0 or 1") + + # thermal_bc is acted on only by the chemistry ghost-state reconstruction in + # s_ibm_correct_state, which an injecting surface bypasses. Left to validate, either + # combination is accepted and then silently ignored. + if thermal_bc != 0: + self.prohibit(not chemistry, f"patch_ib({i})%thermal_bc /= 0 requires chemistry = T") + self.prohibit(inj_species > 0, f"patch_ib({i})%thermal_bc /= 0 cannot be combined with inj_species > 0") + + # Bounded by the tabulated thermodynamic range, not merely positive: a wall + # temperature outside it is a state the NASA polynomial fits do not cover, and the + # ghost reconstruction can only hand such a value straight back. + if thermal_bc == 1: + surface_window = get_fortran_real_constants() + t_min = surface_window.get("T_surface_min", 200.0) + t_max = surface_window.get("T_surface_max", 5000.0) + twall = self.get(f"patch_ib({i})%Twall", 0.0) or 0.0 + self.prohibit( + twall < t_min or twall > t_max, + f"patch_ib({i})%Twall must be within [{t_min:g}, {t_max:g}] K when thermal_bc = 1", + ) + + self.prohibit(thermal_bc == 2 and surface_reaction != 1, f"patch_ib({i})%thermal_bc = 2 requires surface_reaction = 1") + + if surface_reaction == 1: + self.prohibit(not chemistry, f"patch_ib({i})%surface_reaction = 1 requires chemistry = T") + self.prohibit(inj_species > 0, f"patch_ib({i})%surface_reaction = 1 cannot be combined with inj_species > 0") + # Without a mechanism the generated surface module returns zero rates: an inert wall, silently. + self.prohibit( + self.get("surface_cantera_file") is None or self.get("surface_phase") is None, + f"patch_ib({i})%surface_reaction = 1 requires surface_cantera_file and surface_phase", + ) self.prohibit(kin_model == 2 and (self.get(f"patch_ib({i})%kin_smooth", 0) or 0) <= 0, f"patch_ib({i})%kin_smooth must be > 0 when kin_model = 2") self.prohibit(kin_model == 2 and (self.get(f"patch_ib({i})%kin_theta0", 0) or 0) <= 0, f"patch_ib({i})%kin_theta0 must be > 0 when kin_model = 2") self.prohibit(many_ib_patch_parallelism and not ib, "many_ib_patch_parallelism requires ib to be enabled") diff --git a/toolchain/mfc/lint_source.py b/toolchain/mfc/lint_source.py index 4093fcf7d4..98962222c3 100644 --- a/toolchain/mfc/lint_source.py +++ b/toolchain/mfc/lint_source.py @@ -689,6 +689,54 @@ def check_device_routine_element_args(repo_root: Path) -> list[str]: return errors +def check_amd_species_array_sizes(repo_root: Path) -> list[str]: + """Species-length locals in an AMD branch must not be sized by a literal. + + Species arrays are sized ${NUM_SPECIES}$, the generated mechanism's species count. A literal + in a USING_AMD branch instead is a silent buffer overrun rather than a compile error: any + larger mechanism writes past it. One such declaration -- Ys_s at dimension(10), against a + shipped 11-species mechanism -- reached review. + + Only flags declarations whose name matches a species-array convention (Ys_*, Xs_*, omega_*, + ...), inside a `#:if ... USING_AMD` block, dimensioned by a plain integer literal. + """ + errors: list[str] = [] + species_name = re.compile(r"\b(?:Ys|Xs|Cp_i|Gamma_i|h_i|omega|rhoYks|W_species|R_species|D_s|B_s|G_s)\w*", re.IGNORECASE) + decl = re.compile(r"real\s*\([^)]*\)\s*,\s*dimension\s*\(\s*(\d+)\s*\)\s*::\s*(.+)$", re.IGNORECASE) + + for src in _fortran_fpp_files(repo_root / SRC_DIR): + lines = src.read_text(encoding="utf-8").splitlines() + rel = src.relative_to(repo_root) + in_amd = False + depth = 0 + + for i, line in enumerate(lines): + stripped = line.strip() + if stripped.startswith("#:if") and "USING_AMD" in stripped: + in_amd, depth = True, 1 + continue + if in_amd: + if stripped.startswith("#:if"): + depth += 1 + elif stripped.startswith("#:endif"): + depth -= 1 + if depth == 0: + in_amd = False + continue + elif stripped.startswith("#:else") and depth == 1: + in_amd = False + continue + if not in_amd or _is_comment_or_blank(stripped): + continue + + match = decl.match(stripped.split("!")[0].strip()) + if match and species_name.search(match.group(2)): + name = match.group(2).strip() + errors.append(f"{rel}:{i + 1}: species array '{name}' is dimension({match.group(1)}) in a " "USING_AMD branch; use ${NUM_SPECIES}$ so a larger mechanism cannot overrun it") + + return errors + + def check_cluster_menu_slugs(repo_root: Path) -> list[str]: """Keep the ``./mfc.sh load`` cluster menu in sync with toolchain/modules. @@ -748,6 +796,7 @@ def main(): all_errors.extend(check_hardcoded_byte_size(repo_root)) all_errors.extend(check_manual_registry_bcasts(repo_root)) all_errors.extend(check_checker_input_constraints(repo_root)) + all_errors.extend(check_amd_species_array_sizes(repo_root)) all_errors.extend(check_cluster_menu_slugs(repo_root)) all_errors.extend(check_device_routine_element_args(repo_root)) diff --git a/toolchain/mfc/lint_test_suite.py b/toolchain/mfc/lint_test_suite.py index 0a4c11d536..aa68ccfd5a 100644 --- a/toolchain/mfc/lint_test_suite.py +++ b/toolchain/mfc/lint_test_suite.py @@ -15,8 +15,11 @@ concurrent jobs, and only these two slugs exist afterwards: base -> ./mfc.sh build (the default build) - chem -> ./mfc.sh test --dry-run -a -o Chemistry (cases whose trace has a - "Chemistry" segment) + chem -> ./mfc.sh test --dry-run -a -o Chemistry (cases the Chemistry label + selects, which + test.case_filter_labels + derives from the params, + not only from the trace) So the invariant checked here is that every golden test case's slug is one of those: the default build's, or one shared with a case `--only Chemistry` selects. A case that @@ -28,8 +31,9 @@ `*_convergence` and `*_analytical` example already is; * a suite case that needs spatial variation: get it geometrically rather than analytically (e.g. a cuboid patch, whose bounds are plain numbers); - * a genuinely new chemistry mechanism: give the case a "Chemistry" trace segment so - the `chem` pre-build covers it. + * a genuinely new chemistry mechanism: nothing to do -- `--only Chemistry` labels any + case that turns chemistry on, so the `chem` pre-build already covers it. A case that + still lands here needs its own build for some other reason. If that lane's build commands change, update `_allowed_slugs` to match them. """ @@ -62,8 +66,9 @@ def _import_toolchain(repo_root: Path): from mfc.build import get_target from mfc.run import input from mfc.test.cases import list_cases + from mfc.test.test import case_filter_labels - return get_target, input, list_cases + return get_target, input, list_cases, case_filter_labels def _materialize(builder, input_module): @@ -91,17 +96,23 @@ def _slugs(case, targets) -> dict: return {target.name: target.get_slug(case) for target in targets} -def _allowed_slugs(cases, targets, input_module) -> dict: +def _allowed_slugs(cases, targets, input_module, case_filter_labels) -> dict: """Per target, the slugs the split pre-build leaves on disk. `./mfc.sh build` with no case file builds `input.load(None, [], {})` -- an empty - case -- and `--only Chemistry` selects on exact trace segments (see _filter_only). + case. Which cases `--only Chemistry` selects is asked of the filter itself rather + than re-derived here, so the two cannot drift: the label comes from the params as + well as the trace, which is what lets an auto-registered example -- whose trace is + always " -> Example -> " -- be covered by the chem pre-build. """ default_case = input_module.load(None, [], {}) allowed = {name: {slug} for name, slug in _slugs(default_case, targets).items()} for builder, case in cases: - if CHEMISTRY_LABEL not in builder.trace.split(" -> "): + # to_case() re-runs an example's case.py, which prints its own diagnostics. + with contextlib.redirect_stdout(io.StringIO()): + labels = case_filter_labels(builder, include_chemistry=True) + if CHEMISTRY_LABEL not in labels: continue for name, slug in _slugs(case, targets).items(): allowed[name].add(slug) @@ -122,12 +133,12 @@ def _chdir(path: Path): def check_no_case_specific_builds(repo_root: Path) -> list: - get_target, input_module, list_cases = _import_toolchain(repo_root) + get_target, input_module, list_cases, case_filter_labels = _import_toolchain(repo_root) with _chdir(repo_root): targets = [get_target(name) for name in TARGET_NAMES] cases = list(_golden_cases(list_cases, input_module)) - allowed = _allowed_slugs(cases, targets, input_module) + allowed = _allowed_slugs(cases, targets, input_module, case_filter_labels) errors = [] for builder, case in cases: diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index 83c6bfa64d..cf5ff0a7b6 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -668,6 +668,8 @@ def _load(): # Chemistry _r("cantera_file", STR, {"chemistry"}) + _r("surface_cantera_file", STR, {"chemistry"}) + _r("surface_phase", STR, {"chemistry"}) _r("chemistry", LOG, {"chemistry"}) # Condensed-phase reactive burn (programmed pressure burn on the multi-fluid model) @@ -984,9 +986,9 @@ def _load(): # grow patch_ib beyond this at runtime, but those entries are never in the namelist. _ib_tags = {"ib"} _ib_attrs: Dict[str, tuple] = {} - for a in ["geometry", "moving_ibm", "airfoil_id", "model_id", "inj_species"]: + for a in ["geometry", "moving_ibm", "airfoil_id", "model_id", "inj_species", "thermal_bc", "surface_reaction"]: _ib_attrs[a] = (INT, _ib_tags) - for a, pt in [("radius", REAL), ("slip", LOG), ("mass", REAL), ("v_blow", REAL), ("burn_rate_exp", REAL), ("burn_rate_pref", REAL)]: + for a, pt in [("radius", REAL), ("slip", LOG), ("mass", REAL), ("Twall", REAL), ("v_blow", REAL), ("burn_rate_exp", REAL), ("burn_rate_pref", REAL)]: _ib_attrs[a] = (pt, _ib_tags) for j in range(1, 4): _ib_attrs[f"angles({j})"] = (REAL, _ib_tags) diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index e5eaf3a1c1..7dfb46f3ea 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -155,6 +155,8 @@ "files_dir": "The relative path to the directory containing the extrusion IC files", "file_extension": "The last 6 digits of the extrusion files prim.XX.YY.123456.dat", "cantera_file": "Cantera mechanism file for chemistry", + "surface_cantera_file": "Cantera mechanism file for heterogeneous surface chemistry", + "surface_phase": "Cantera interface phase name for heterogeneous surface chemistry", "old_grid": "Use grid from previous simulation", "old_ic": "Use initial conditions from previous simulation", "t_step_old": "Time step to restart from", diff --git a/toolchain/mfc/params/namelist_parser.py b/toolchain/mfc/params/namelist_parser.py index 311a0362fa..664f3bb5f5 100644 --- a/toolchain/mfc/params/namelist_parser.py +++ b/toolchain/mfc/params/namelist_parser.py @@ -81,6 +81,38 @@ def parse_fortran_constants(filepath: Path) -> Dict[str, int]: return constants +def parse_fortran_real_constants(filepath: Path) -> Dict[str, float]: + """Parse real(wp) parameter constants from a Fortran source file. + + Separate from parse_fortran_constants rather than widening it: that one is typed + Dict[str, int] and its callers index it as such. Handles the kind suffix and an + optional exponent, so 200._wp, 5000.0_wp and 1.e-12_wp all read correctly. + """ + constants: Dict[str, float] = {} + pattern = re.compile( + r"real\s*\(\s*\w+\s*\)\s*,\s*parameter\s*::\s*(\w+)\s*=\s*" r"([-+]?(?:\d+\.?\d*|\.\d+)(?:[eEdD][-+]?\d+)?)_?\w*", + re.IGNORECASE, + ) + try: + text = filepath.read_text() + except FileNotFoundError: + return constants + for m in pattern.finditer(text): + constants[m.group(1)] = float(m.group(2).replace("d", "e").replace("D", "e")) + return constants + + +_FORTRAN_REAL_CONSTANTS_CACHE: Optional[Dict[str, float]] = None + + +def get_fortran_real_constants() -> Dict[str, float]: + """real(wp) compile-time constants from m_constants.fpp, cached after first call.""" + global _FORTRAN_REAL_CONSTANTS_CACHE # noqa: PLW0603 + if _FORTRAN_REAL_CONSTANTS_CACHE is None: + _FORTRAN_REAL_CONSTANTS_CACHE = parse_fortran_real_constants(get_mfc_root() / "src" / "common" / "m_constants.fpp") + return _FORTRAN_REAL_CONSTANTS_CACHE + + _FORTRAN_CONSTANTS_CACHE: Optional[Dict[str, int]] = None diff --git a/toolchain/mfc/run/case_dicts.py b/toolchain/mfc/run/case_dicts.py index ac8438833c..61705ffc1b 100644 --- a/toolchain/mfc/run/case_dicts.py +++ b/toolchain/mfc/run/case_dicts.py @@ -49,7 +49,12 @@ def _registry(): return REGISTRY -IGNORE = ["cantera_file", "chemistry"] +IGNORE = [ + "cantera_file", + "surface_cantera_file", + "surface_phase", + "chemistry", +] ALL = _ParamTypeMapping() CASE_OPTIMIZATION = [n for n, p in _registry().all_params.items() if p.case_optimization] SCHEMA = _registry().get_json_schema() diff --git a/toolchain/mfc/run/input.py b/toolchain/mfc/run/input.py index 47f5ce67eb..43b3cfc29f 100644 --- a/toolchain/mfc/run/input.py +++ b/toolchain/mfc/run/input.py @@ -66,9 +66,81 @@ def get_cantera_solution(self): raise common.MFCException(f"Cantera file '{cantera_file}' not found. Searched: {', '.join(candidates)}.") + def get_cantera_surface(self): + # Lazy import to avoid slow startup for commands that don't need chemistry + import cantera as ct + import yaml + + surface_file = self.params.get("surface_cantera_file") + surface_phase = self.params.get("surface_phase") + + if surface_file is None and surface_phase is None: + return None + + if surface_file is None or surface_phase is None: + raise common.MFCException("surface_cantera_file and surface_phase must be specified together.") + + candidates = [ + surface_file, + os.path.join(self.dirpath, surface_file), + os.path.join(common.MFC_MECHANISMS_DIR, surface_file), + ] + + gas = self.get_cantera_solution() + + # Why every failure is recorded and the loop continues rather than raising on the spot: a file + # of the same name sitting in the case directory without the requested phase must not stop the + # copy in MFC_MECHANISMS_DIR from being tried. + reasons = [] + + for candidate in candidates: + if not os.path.isfile(candidate): + reasons.append(f"{candidate}: no such file") + continue + + try: + with open(candidate, "r", encoding="utf-8") as stream: + mechanism = yaml.safe_load(stream) + + phases = mechanism.get("phases", []) + + interface_data = None + for phase in phases: + if phase.get("name") == surface_phase: + interface_data = phase + break + + if interface_data is None: + found = ", ".join(str(phase.get("name")) for phase in phases) or "none" + reasons.append(f"{candidate}: phase '{surface_phase}' not found (has: {found})") + continue + + adjacent_names = interface_data.get("adjacent-phases", []) + + adjacent = [] + + for phase_name in adjacent_names: + if phase_name == gas.name: + adjacent.append(gas) + else: + adjacent.append(ct.Solution(candidate, phase_name)) + + return ct.Interface( + candidate, + surface_phase, + adjacent=adjacent, + ) + + except Exception as e: + cons.print(f"[dim] Cantera: skipping surface mechanism " f"'{candidate}': {e}[/dim]") + reasons.append(f"{candidate}: {e}") + continue + + raise common.MFCException(f"Cantera surface file '{surface_file}' with phase " f"'{surface_phase}' could not be loaded. Tried:\n " + "\n ".join(reasons)) + def generate_fpp(self, target) -> None: # Lazy import to avoid slow startup for commands that don't need chemistry - from ..thermochem import generate_fortran + from ..thermochem import generate_fortran, generate_surface_fortran if target.isDependency: return @@ -90,6 +162,13 @@ def generate_fpp(self, target) -> None: thermochem_code = generate_fortran(sol) common.file_write(os.path.join(modules_dir, "m_thermochem.fpp"), thermochem_code, True) + if target.name == "simulation": + surface = self.get_cantera_surface() + if surface is not None: + cons.print(f"Loaded Cantera surface phase '{surface.name}' " f"with {surface.n_reactions} reaction(s).") + surface_code = generate_surface_fortran(sol, surface) + common.file_write(os.path.join(modules_dir, "m_surface_thermochem.fpp"), surface_code, True) + # m_thermochem's species count as a Fypp literal for array extents, and whether the species # enter sys_size. chemistry = self.params.get("chemistry", "F") == "T" diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index f0e7bf77f6..cd2f2a6dd6 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -3800,6 +3800,24 @@ def ibm_burn_rate_cases(): ibm_burn_rate_cases() + # No registered case for the reacting surface: the ibm_reacting_surface Example is + # auto-registered from examples/ and covers it, including the species side of the + # ghost-state limiter (theta_Y ~ 0.006 at ~114k ghost updates). Its carbon mechanism is + # the suite's second, paid for by retiring sandiego.yaml above -- the Frontier AMD GPU + # lane links one chemistry binary per mechanism inside a 1h59m walltime, so the budget + # is a count of mechanisms, and this one displaced a case that did not earn its own. + # + # A cold-wall case pinning the *temperature* side (theta_T ~ 0.1) was tried twice and + # withdrawn: its golden did not survive a change of compiler. Generated under nvhpc + # 25.11 it missed GNU and every other nvhpc release by ~1e0 relative in energy at + # t = 2e-5, and still by 1.2e-3 -- past the 1e-3 tolerance -- when shortened to a + # single step. The obvious explanation is wrong: the thermodynamic fits are no worse + # conditioned at the 201 K ghost temperature the limiter produces than at 4900 K + # (both respond ~1e-12 to a 1e-12 nudge), so the divergence is not simply the NASA + # T_low edge and was not identified. Rather than carry a golden that red-lights every + # PR, the theta_T branch is left without one. See MFlowCode/MFC#1892: once the surface + # solver is a module of its own, this is a unit test with no CFD in it. + def direction_symmetry_tests(): """3D tests with shock propagating in x and y directions. diff --git a/toolchain/mfc/test/test.py b/toolchain/mfc/test/test.py index 2cf766fa6f..53cfa93488 100644 --- a/toolchain/mfc/test/test.py +++ b/toolchain/mfc/test/test.py @@ -164,6 +164,36 @@ def _assert_particle_cloud_ib_state(case: TestCase): start = records_end +def case_filter_labels(case, include_chemistry: bool = False) -> typing.Set[str]: + """The set of labels --only matches a case against: its trace elements and its UUID. + + With include_chemistry, also "Chemistry" for any case that turns chemistry + on, whatever its trace says. That label selects a build, not just a test: on + Frontier AMD's GPU lane the chemistry binaries are compiled by a separate + SLURM job invoked with `-o Chemistry` (.github/workflows/common/build.sh), + because amdflang needs ~1 h per device link and building base + chemistry + serially overruns the walltime. The test job then runs `--no-build`, so a + chemistry case this filter misses is never compiled there and dies at run + time with a missing binary rather than a test failure. + + Deriving it from the params rather than the name is what makes that sound. + Examples are auto-registered from examples/ with a trace of + " -> Example -> ", which no hand-written label can reach. + + Behind a flag because reading the params means building the case, which for + an Example executes its case.py. __filter deliberately runs on builders and + defers to_case() until after filtering, so paying that for every case on a + `--only ` run would be a real regression for no gain. + """ + check = set(case.trace.split(" -> ")) + check.add(case.get_uuid()) + + if include_chemistry and case.to_case().params.get("chemistry", "F") == "T": + check.add("Chemistry") + + return check + + def _filter_only(cases, skipped_cases): """Filter cases by --only terms using AND for labels, OR for UUIDs. @@ -178,9 +208,10 @@ def is_uuid(term): uuids = [t for t in ARG("only") if is_uuid(t)] labels = [t for t in ARG("only") if not is_uuid(t)] + include_chemistry = "Chemistry" in labels + for case in cases[:]: - check = set(case.trace.split(" -> ")) - check.add(case.get_uuid()) + check = case_filter_labels(case, include_chemistry) label_ok = all(label in check for label in labels) if labels else True uuid_ok = any(u in check for u in uuids) if uuids else True diff --git a/toolchain/mfc/test/test_only_filter.py b/toolchain/mfc/test/test_only_filter.py new file mode 100644 index 0000000000..8931bff802 --- /dev/null +++ b/toolchain/mfc/test/test_only_filter.py @@ -0,0 +1,86 @@ +"""Tests for the labels `--only` matches a case against. + +The "Chemistry" label used to exist only in whatever trace a case was given by +hand. That made it a name, not a property, and Frontier AMD's GPU lane depends +on it being a property: there the chemistry binaries are built by a separate +SLURM job selected with `-o Chemistry` (.github/workflows/common/build.sh), and +the test job runs `--no-build`, so a chemistry case the filter misses is never +compiled and dies at run time with + + execve(): build/install/gpu-mp-chem-/bin/syscheck: No such file + +Auto-registered Examples never carry the label by hand, and six of them were +already unlabeled. They survived only because every one of them happens to use +h2o2.yaml, which the labeled cases build anyway. The first Example to bring its +own mechanism (2D -> Example -> ibm_reacting_surface, carbon_gasphase_reduced_gri11) +is the one that turned that coincidence into a red lane. + +This is what makes its mechanism get built on that lane, so the live suite does +depend on it. The six survivors depend on it too, in the weaker sense that the +next Example to bring its own mechanism would otherwise fail the same silent +way, two hours into a Frontier job. +""" + +import types + +from mfc.test.test import case_filter_labels + + +class _FakeCase: + """A stand-in for TestCaseBuilder, which is what __filter actually holds. + + Params live behind to_case(), not on the builder, and reaching them is the + expensive step the include_chemistry flag exists to avoid -- so the stub + counts the calls rather than exposing .params directly. + """ + + def __init__(self, trace, params=None, uuid="DEADBEEF"): + self.trace = trace + self._params = params or {} + self._uuid = uuid + self.to_case_calls = 0 + + def get_uuid(self): + return self._uuid + + def to_case(self): + self.to_case_calls += 1 + return types.SimpleNamespace(params=self._params) + + +def test_trace_elements_and_uuid_are_labels(): + labels = case_filter_labels(_FakeCase("1D -> Bubbles -> QBMM", uuid="CE9DBA3F")) + + assert labels == {"1D", "Bubbles", "QBMM", "CE9DBA3F"} + + +def test_a_chemistry_case_is_labeled_chemistry_without_saying_so_in_its_trace(): + case = _FakeCase("2D -> Example -> ibm_reacting_surface", {"chemistry": "T"}, "F52F0D4C") + + assert "Chemistry" in case_filter_labels(case, include_chemistry=True) + + +def test_a_non_chemistry_case_is_not_labeled_chemistry(): + case = _FakeCase("2D -> Example -> rayleigh_taylor") + + assert "Chemistry" not in case_filter_labels(case, include_chemistry=True) + + +def test_chemistry_off_is_not_labeled_chemistry(): + case = _FakeCase("2D -> Example -> rayleigh_taylor", {"chemistry": "F"}) + + assert "Chemistry" not in case_filter_labels(case, include_chemistry=True) + + +def test_a_case_that_already_says_chemistry_is_not_double_counted(): + case = _FakeCase("1D -> Chemistry -> Perfect Reactor", {"chemistry": "T"}, "5DCF300C") + + assert case_filter_labels(case, include_chemistry=True) == {"1D", "Chemistry", "Perfect Reactor", "5DCF300C"} + + +def test_the_case_is_not_built_when_chemistry_was_not_asked_for(): + case = _FakeCase("2D -> Example -> ibm_reacting_surface", {"chemistry": "T"}, "F52F0D4C") + + case_filter_labels(case) + + assert case.to_case_calls == 0 diff --git a/toolchain/mfc/test_case_validator.py b/toolchain/mfc/test_case_validator.py index 56d5f97ad5..c0170452d9 100644 --- a/toolchain/mfc/test_case_validator.py +++ b/toolchain/mfc/test_case_validator.py @@ -583,6 +583,77 @@ def test_the_required_component_follows_the_direction(self): self.assertAccepts({**y, "bc_y%vel_out(2)": 0.0}) +class TestImmersedBoundarySurfaceChemistry(ConstraintTestCase): + """patch_ib surface injection, thermal condition and heterogeneous reaction. + + These used to live in m_checker.fpp. They are relations between case-file parameters, so + they belong here: the Fortran copy could not be unit tested, and a constraint that is only + exercised by running a full simulation is one that drifts. Only inj_species <= num_species + stays in Fortran, because Cantera populates num_species at run time. + """ + + IB = {"ib": "T", "num_ibs": 1, "fd_order": 2, "patch_ib(1)%geometry": 2, "patch_ib(1)%x_centroid": 0.5, "patch_ib(1)%y_centroid": 0.5, "patch_ib(1)%radius": 0.1} + + def case(self, **patch): + p = {**BASE_2D, **self.IB} + p.update({f"patch_ib(1)%{k}": v for k, v in patch.items()}) + return p + + def test_ranges_are_enforced(self): + self.assertRejects(self.case(thermal_bc=3), "thermal_bc must be 0, 1 or 2") + self.assertRejects(self.case(surface_reaction=2), "surface_reaction must be 0 or 1") + self.assertRejects(self.case(inj_species=-1), "inj_species must be >= 0") + + def test_a_thermal_condition_without_chemistry_is_refused(self): + """thermal_bc is read only by the chemistry ghost-state reconstruction. Accepted without + chemistry it would validate and then be silently ignored, which is worse than a rejection.""" + self.assertRejects(self.case(thermal_bc=1, Twall=1200.0), "thermal_bc /= 0 requires chemistry = T") + self.assertAccepts({**self.case(thermal_bc=1, Twall=1200.0), "chemistry": "T"}) + self.assertRejects({**self.case(thermal_bc=1, Twall=1200.0), "chemistry": "F"}, "thermal_bc /= 0 requires chemistry = T") + + def test_a_thermal_condition_on_an_injecting_surface_is_refused(self): + """An injecting surface bypasses the reconstruction entirely, so the two cannot combine.""" + self.assertRejects( + {**self.case(thermal_bc=1, Twall=1200.0, inj_species=1), "chemistry": "T"}, + "thermal_bc /= 0 cannot be combined with inj_species > 0", + ) + + def test_twall_must_lie_in_the_tabulated_range(self): + """Not merely positive: outside the NASA fit range the thermodynamic evaluation is + extrapolating, and the ghost reconstruction can only hand such a value straight back.""" + self.assertRejects({**self.case(thermal_bc=1, Twall=50.0), "chemistry": "T"}, "Twall must be within") + self.assertRejects({**self.case(thermal_bc=1, Twall=9000.0), "chemistry": "T"}, "Twall must be within") + self.assertAccepts({**self.case(thermal_bc=1, Twall=210.0), "chemistry": "T"}) + + def test_the_energy_balance_needs_a_reacting_surface(self): + self.assertRejects({**self.case(thermal_bc=2), "chemistry": "T"}, "thermal_bc = 2 requires surface_reaction = 1") + self.assertAccepts({**self.case(thermal_bc=2, surface_reaction=1), "chemistry": "T", "surface_cantera_file": "s.yaml", "surface_phase": "surf"}) + + def test_a_reacting_surface_needs_chemistry_and_no_injection(self): + self.assertRejects(self.case(surface_reaction=1), "surface_reaction = 1 requires chemistry = T") + self.assertRejects({**self.case(surface_reaction=1), "chemistry": "F"}, "surface_reaction = 1 requires chemistry = T") + self.assertRejects( + {**self.case(surface_reaction=1, inj_species=1), "chemistry": "T"}, + "surface_reaction = 1 cannot be combined with inj_species > 0", + ) + + def test_a_reacting_surface_needs_a_surface_mechanism(self): + """Without one the generated surface module returns zero rates, a silently inert wall.""" + reacting = {**self.case(surface_reaction=1), "chemistry": "T"} + self.assertRejects(reacting, "requires surface_cantera_file and surface_phase") + self.assertRejects({**reacting, "surface_cantera_file": "s.yaml"}, "requires surface_cantera_file and surface_phase") + self.assertAccepts({**reacting, "surface_cantera_file": "s.yaml", "surface_phase": "surf"}) + + def test_the_twall_window_is_read_from_m_constants(self): + """The bound must track the Fortran parameter the solver actually clamps to, or the two + drift and a case the validator accepts is one the reconstruction cannot represent.""" + from mfc.params.namelist_parser import get_fortran_real_constants + + window = get_fortran_real_constants() + self.assertEqual(window.get("T_surface_min"), 200.0) + self.assertEqual(window.get("T_surface_max"), 5000.0) + + class TestHeatConduction(ConstraintTestCase): """Fourier heat conduction input rules. MFC is run through ./mfc.sh, so these live only here -- there is no Fortran-side duplicate. fluid_pp(i)%k_therm must be non-negative, a positive value diff --git a/toolchain/mfc/test_lint_source.py b/toolchain/mfc/test_lint_source.py index 2b91243d87..53b177c1fd 100644 --- a/toolchain/mfc/test_lint_source.py +++ b/toolchain/mfc/test_lint_source.py @@ -2,6 +2,7 @@ from mfc.lint_source import ( _extract_bcast_roots, + check_amd_species_array_sizes, check_device_routine_element_args, check_double_precision, check_integer_wp, @@ -269,3 +270,52 @@ def test_constructor_commas_and_unprefixed_functions_and_contained_scoping(tmp_p # the unprefixed function is found by name; the array constructor is not split into a fake element; # s_outer is not tainted by the loop that only its contained s_inner reaches (and is not a device routine) assert [e.split("`")[1] for e in errors] == ["q(1)%sf(k, l, q)"] + + +def _amd_block(decl): + return [ + " #:if not MFC_CASE_OPTIMIZATION and USING_AMD", + f" {decl}", + " #:else", + " real(wp), dimension(num_species) :: Ys_s", + " #:endif", + ] + + +def test_amd_species_array_at_a_literal_is_flagged(tmp_path): + """The bug this rule exists for: a literal species extent is overrun by a larger mechanism + with no compile error and no crash.""" + src = tmp_path / "src" / "simulation" + src.mkdir(parents=True) + (src / "m_x.fpp").write_text("\n".join(_amd_block("real(wp), dimension(10) :: Ys_s")), encoding="utf-8") + + errors = check_amd_species_array_sizes(tmp_path) + + assert len(errors) == 1 + assert "Ys_s" in errors[0] and "dimension(10)" in errors[0] + + +def test_amd_species_array_at_num_species_is_accepted(tmp_path): + src = tmp_path / "src" / "simulation" + src.mkdir(parents=True) + (src / "m_x.fpp").write_text("\n".join(_amd_block("real(wp), dimension(${NUM_SPECIES}$) :: Ys_s")), encoding="utf-8") + + assert check_amd_species_array_sizes(tmp_path) == [] + + +def test_a_literal_outside_an_amd_branch_is_not_the_rules_business(tmp_path): + """num_species-sized arrays are legal everywhere else; flagging them would be noise.""" + src = tmp_path / "src" / "simulation" + src.mkdir(parents=True) + (src / "m_x.fpp").write_text(" real(wp), dimension(10) :: Ys_s\n", encoding="utf-8") + + assert check_amd_species_array_sizes(tmp_path) == [] + + +def test_a_non_species_array_is_not_flagged(tmp_path): + """Fixed-size locals that are not species-length are exactly what the AMD branch is for.""" + src = tmp_path / "src" / "simulation" + src.mkdir(parents=True) + (src / "m_x.fpp").write_text("\n".join(_amd_block("real(wp), dimension(3) :: alpha_rho_IP")), encoding="utf-8") + + assert check_amd_species_array_sizes(tmp_path) == [] diff --git a/toolchain/mfc/test_surface_chemistry_codegen.py b/toolchain/mfc/test_surface_chemistry_codegen.py new file mode 100644 index 0000000000..b2d5e1a791 --- /dev/null +++ b/toolchain/mfc/test_surface_chemistry_codegen.py @@ -0,0 +1,134 @@ +"""Compile the generated surface-chemistry module and compare it with Cantera's interface kinetics.""" + +import subprocess + +import cantera as ct +import numpy as np +import pytest + +from mfc.test_thermochem import ROOT, compile_kernel, fypp +from mfc.thermochem import generate_fortran, generate_surface_fortran + +EXAMPLE = ROOT / "examples/2D_ibm_reacting_surface" +GAS = str(EXAMPLE / "carbon_gasphase_reduced_gri11.yaml") +SURFACE = EXAMPLE / "carbon_surface_bradley_11species.yaml" + +DRIVER = """ +program reference + use m_thermochem + use m_surface_thermochem + implicit none + integer :: ierr + real(KIND) :: t, pressure, rho, q + real(KIND) :: y(num_species), omega(num_species) + do + read(*,*,iostat=ierr) t, pressure, y + if (ierr /= 0) exit + call get_density(pressure, t, y, rho) + call get_surface_net_production_rates(rho, t, y, omega) + call get_surface_reaction_heat_flux(rho, t, y, q) + write(*,'(*(ES25.16E3,1X))') omega, q + end do +end program +""" + + +def carbon_surface(reactions=None): + """The example mechanism, optionally with its reactions replaced by a YAML list.""" + text = SURFACE.read_text() + if reactions is not None: + text = text[: text.index("bradley-porous-reactions:")] + "bradley-porous-reactions:\n" + reactions + return ct.Interface(yaml=text, name="carbon_surface") + + +def single_reaction(mechanism, phase, index): + """One reaction of a Cantera surface mechanism, so each guard is exercised on its own.""" + full = ct.Interface(mechanism, phase) + return ct.Interface(thermo="ideal-surface", species=full.species(), kinetics="surface", reactions=[full.reaction(index)], adjacent=[full.adjacent["gas"]]) + + +def run_kernel(tmp_path, gas, surface, precision="dp", offload=None): + """Compile m_thermochem + m_surface_thermochem and evaluate them at a set of gas states.""" + # The surface module goes ahead of the driver so it compiles after m_thermochem, which it uses. + driver = fypp(tmp_path, "m_surface_thermochem", generate_surface_fortran(gas, surface)).read_text() + DRIVER + executable = compile_kernel(tmp_path, gas, precision, offload, source=generate_fortran(gas), driver_source=driver) + rng = np.random.default_rng(7) + # Both sides of graphite's NASA7 midpoint (1000 K) and a state with no O/OH to consume. + states = [] + for temperature in (300.0, 999.0, 1001.0, 1800.0, 2800.0): + y = rng.uniform(0.01, 1, gas.n_species) + states.append((temperature, ct.one_atm, y / y.sum())) + gas.TPX = 1200.0, 2 * ct.one_atm, "O2:1,N2:3.76,H2O:0.5" + states.append((gas.T, gas.P, gas.Y)) + inputs = "\n".join(" ".join(map(str, [t, pres, *y])) for t, pres, y in states) + "\n" + result = subprocess.run([str(executable)], input=inputs, capture_output=True, text=True, check=True) + return states, np.array([np.fromstring(line, sep=" ") for line in result.stdout.splitlines()]) + + +def cantera_reference(surface, t, pressure, y): + """Gas-species net production rates and the heat released, from Cantera.""" + for phase in surface.adjacent.values(): + phase.TP = t, pressure + surface.adjacent["gas"].TPY = t, pressure, y + surface.TP = t, pressure + gas = surface.adjacent["gas"] + omega = [surface.net_production_rates[surface.kinetics_species_index(name)] for name in gas.species_names] + # NASA7 enthalpies for every species: the bulk's reference-pressure enthalpy, without the v*(P - P_ref) + # term Cantera's condensed-phase standard state adds (~5e-6 of the reaction enthalpy for graphite). + species = {sp.name: sp for phase in surface.adjacent.values() for sp in phase.species()} + delta_h = [sum(nu * species[name].thermo.h(t) for name, nu in r.products.items()) - sum(nu * species[name].thermo.h(t) for name, nu in r.reactants.items()) for r in surface.reactions()] + q = -np.dot(delta_h, surface.net_rates_of_progress) + return np.array([*omega, q]) + + +@pytest.mark.parametrize("precision,offload", [("dp", None), ("sp", None), ("dp", "acc"), ("dp", "mp")]) +def test_carbon_surface_matches_cantera(tmp_path, precision, offload): + surface = carbon_surface() + gas = ct.Solution(GAS) + states, rows = run_kernel(tmp_path, gas, surface, precision, offload) + assert len(rows) == len(states) + rtol = 3e-5 if precision == "sp" else 1e-12 + for actual, state in zip(rows, states): + expected = cantera_reference(surface, *state) + np.testing.assert_allclose(actual, expected, rtol=rtol, atol=rtol * np.max(np.abs(expected))) + + +def test_surface_mass_is_the_carbon_gasified(tmp_path): + """Net gas-phase mass production equals the carbon mass leaving the solid: 12.011 per C(gr).""" + surface = carbon_surface() + gas = ct.Solution(GAS) + states, rows = run_kernel(tmp_path, gas, surface) + for actual, state in zip(rows, states): + cantera_reference(surface, *state) + carbon = -surface.net_production_rates[surface.kinetics_species_index("C(gr)")] + np.testing.assert_allclose(actual[:-1] @ gas.molecular_weights, carbon * surface.adjacent["graphite"].molecular_weights[0], rtol=1e-12) + + +def test_without_a_surface_mechanism_the_module_returns_zero(tmp_path): + """The simulation imports the module unconditionally, so chemistry without a surface still builds.""" + gas = ct.Solution("h2o2.yaml") + _, rows = run_kernel(tmp_path, gas, None) + assert not rows.any() + + +@pytest.mark.parametrize( + "index,match", + [ + (2, "rate type 'sticking-Arrhenius'"), + (1, "coverage-dependent"), + (11, "reversible"), + (0, "surface-site species"), + ], +) +def test_unsupported_ptcombust_reactions_are_refused(index, match): + """Each would otherwise be emitted as a wrong rate law, silently.""" + surface = single_reaction("ptcombust.yaml", "Pt_surf", index) + with pytest.raises(ValueError, match=match): + generate_surface_fortran(ct.Solution("ptcombust.yaml", "gas"), surface) + + +def test_a_reversible_bulk_reaction_is_refused(): + """The reverse branch needs interface equilibrium constants, which are not generated.""" + surface = carbon_surface("- equation: C(gr) + OH <=> CO + H\n rate-constant: {A: 1.65, b: 0.5, Ea: 0.0}\n") + with pytest.raises(ValueError, match="reversible"): + generate_surface_fortran(ct.Solution(GAS), surface) diff --git a/toolchain/mfc/thermochem/__init__.py b/toolchain/mfc/thermochem/__init__.py index aa0021d922..3bea7165b2 100644 --- a/toolchain/mfc/thermochem/__init__.py +++ b/toolchain/mfc/thermochem/__init__.py @@ -1,6 +1,6 @@ """MFC-owned, Fortran-only thermochemistry generation.""" -__all__ = ["generate_fortran"] +__all__ = ["generate_fortran", "generate_surface_fortran"] def generate_fortran(solution, module_name="m_thermochem"): @@ -8,3 +8,10 @@ def generate_fortran(solution, module_name="m_thermochem"): from .fortran import generate_fortran as generate return generate(solution, module_name) + + +def generate_surface_fortran(gas, surface=None, module_name="m_surface_thermochem"): + """Load the expression machinery only when generating the surface module.""" + from .surface import generate_surface_fortran as generate + + return generate(gas, surface, module_name) diff --git a/toolchain/mfc/thermochem/fingerprint.py b/toolchain/mfc/thermochem/fingerprint.py index 3b87c897f7..37f759abf8 100644 --- a/toolchain/mfc/thermochem/fingerprint.py +++ b/toolchain/mfc/thermochem/fingerprint.py @@ -18,11 +18,19 @@ def mechanism_fingerprint(solution): return hashlib.sha256(json.dumps(data, sort_keys=True).encode()).hexdigest() +def surface_fingerprint(surface): + """Hash an interface together with its adjacent phases, whose thermo enters the heat flux.""" + digest = hashlib.sha256(mechanism_fingerprint(surface).encode()) + for name in sorted(surface.adjacent): + digest.update(mechanism_fingerprint(surface.adjacent[name]).encode()) + return digest.hexdigest() + + @lru_cache(maxsize=1) def generator_fingerprint(): """Keep builds from different generator revisions in separate staging trees.""" digest = hashlib.sha256() root = Path(__file__).parent - for name in ("__init__.py", "fortran.py", "expressions.py", "module.fpp.mako"): + for name in ("__init__.py", "fortran.py", "expressions.py", "module.fpp.mako", "surface.py", "surface.fpp.mako"): digest.update((root / name).read_bytes()) return digest.hexdigest() diff --git a/toolchain/mfc/thermochem/fortran.py b/toolchain/mfc/thermochem/fortran.py index 582e638ed0..17e3d949f4 100644 --- a/toolchain/mfc/thermochem/fortran.py +++ b/toolchain/mfc/thermochem/fortran.py @@ -128,16 +128,21 @@ def validate_mechanism(sol): raise ValueError(f"{label}: Arrhenius pre-exponential factors must be positive") +def check_module_name(module_name): + """Validate a generated module's name, shared by the gas and surface generators.""" + import re + + if not re.fullmatch(r"[A-Za-z][A-Za-z0-9_]{0,62}", module_name): + raise ValueError(f"Invalid Fortran module name: {module_name!r}") + + def generate_fortran(solution, module_name="m_thermochem"): """Emit MFC's thermodynamic, kinetics and transport interface from Cantera as Fypp source. Precision (wp) and offload directives ($:GPU_ROUTINE) are resolved by MFC's build, so one source serves every configuration. """ - import re - - if not re.fullmatch(r"[A-Za-z][A-Za-z0-9_]{0,62}", module_name): - raise ValueError(f"Invalid Fortran module name: {module_name!r}") + check_module_name(module_name) validate_mechanism(solution) falloff = [(i, r) for i, r in enumerate(solution.reactions()) if r.reaction_type.startswith("falloff")] three_body = [(i, r) for i, r in enumerate(solution.reactions()) if r.reaction_type == "three-body-Arrhenius"] diff --git a/toolchain/mfc/thermochem/surface.fpp.mako b/toolchain/mfc/thermochem/surface.fpp.mako new file mode 100644 index 0000000000..c90277c1b1 --- /dev/null +++ b/toolchain/mfc/thermochem/surface.fpp.mako @@ -0,0 +1,97 @@ +! Generated from a Cantera interface mechanism by MFC. Do not edit. + +#:include 'macros.fpp' + +module ${module_name} + + use m_precision_select, only: wp + use m_thermochem, only: num_species, gas_constant, get_concentrations, get_species_enthalpies_rt + + implicit none + + private + public :: num_surface_reactions + public :: get_surface_rates_of_progress + public :: get_surface_net_production_rates + public :: get_surface_reaction_heat_flux + + integer, parameter :: num_surface_reactions = ${len(reactions)} + +contains + + !> Rates of progress [kmol/m^2/s] of the heterogeneous reactions. + subroutine get_surface_rates_of_progress(density, temperature, mass_fractions, rates_of_progress) + + $:GPU_ROUTINE(function_name='get_surface_rates_of_progress', parallelism='[seq]') + + real(wp), intent(in) :: density + real(wp), intent(in) :: temperature + real(wp), intent(in), dimension(num_species) :: mass_fractions + real(wp), intent(out), dimension(max(num_surface_reactions, 1)) :: rates_of_progress + + %if reactions: + real(wp), dimension(num_species) :: concentrations + + %endif + rates_of_progress = ${float_to_fortran(0)} + %if reactions: + call get_concentrations(density, mass_fractions, concentrations) + %endif + %for i, reaction in enumerate(reactions): + ! ${reaction.equation} + rates_of_progress(${i + 1}) = ${cgm(rate_of_progress(reaction))} + %endfor + + end subroutine get_surface_rates_of_progress + + !> Net molar production rates [kmol/m^2/s] of gas species at the surface. + subroutine get_surface_net_production_rates(density, temperature, mass_fractions, omega_s) + + $:GPU_ROUTINE(function_name='get_surface_net_production_rates', parallelism='[seq]') + + real(wp), intent(in) :: density + real(wp), intent(in) :: temperature + real(wp), intent(in), dimension(num_species) :: mass_fractions + real(wp), intent(out), dimension(num_species) :: omega_s + + real(wp), dimension(max(num_surface_reactions, 1)) :: rates_of_progress + + call get_surface_rates_of_progress(density, temperature, mass_fractions, rates_of_progress) + omega_s = ${float_to_fortran(0)} + %for k, expr in production_rates: + omega_s(${k + 1}) = ${cgm(expr)} + %endfor + + end subroutine get_surface_net_production_rates + + !> Heat released at the surface [W/m^2]; positive for exothermic reactions. + subroutine get_surface_reaction_heat_flux(density, temperature, mass_fractions, q_rxn) + + $:GPU_ROUTINE(function_name='get_surface_reaction_heat_flux', parallelism='[seq]') + + real(wp), intent(in) :: density + real(wp), intent(in) :: temperature + real(wp), intent(in), dimension(num_species) :: mass_fractions + real(wp), intent(out) :: q_rxn + + real(wp), dimension(max(num_surface_reactions, 1)) :: rates_of_progress + real(wp), dimension(num_species) :: h_rt + real(wp), dimension(${max(len(bulk), 1)}) :: bulk_h_rt + + call get_surface_rates_of_progress(density, temperature, mass_fractions, rates_of_progress) + call get_species_enthalpies_rt(temperature, h_rt) + bulk_h_rt = ${float_to_fortran(0)} + %for j, (name, h_rt_expr) in enumerate(bulk): + ! ${name} + bulk_h_rt(${j + 1}) = ${cgm(h_rt_expr)} + %endfor + + q_rxn = ${float_to_fortran(0)} + %for i, reaction in enumerate(reactions): + q_rxn = q_rxn - (${cgm(reaction_enthalpy_rt(reaction))}) * rates_of_progress(${i + 1}) + %endfor + q_rxn = q_rxn*gas_constant*temperature + + end subroutine get_surface_reaction_heat_flux + +end module ${module_name} diff --git a/toolchain/mfc/thermochem/surface.py b/toolchain/mfc/thermochem/surface.py new file mode 100644 index 0000000000..3171d328eb --- /dev/null +++ b/toolchain/mfc/thermochem/surface.py @@ -0,0 +1,114 @@ +"""Generate the heterogeneous surface-chemistry module for reacting immersed boundaries. + +The interface mechanism is a bulk solid reacting with gas species: rates depend on gas +concentrations only, and the solid enters the reaction enthalpy through its NASA7 thermo. +Adsorbed-site balances are not modelled, so mechanisms that need them are refused. +""" + +from functools import partial +from pathlib import Path + +import cantera as ct +import pymbolic.primitives as p +from mako.template import Template + +from . import expressions +from .fortran import FortranExpressionMapper, check_module_name, float_to_fortran, wrap_code + + +def _net_stoich(reaction, name): + return reaction.products.get(name, 0.0) - reaction.reactants.get(name, 0.0) + + +def _bulk_species(gas, surface): + """Species of the adjacent non-gas phases, by name.""" + return {species.name: species for phase in surface.adjacent.values() for species in phase.species() if species.name not in gas.species_names} + + +def validate_surface_mechanism(gas, surface): + """Reject rate laws the generator would otherwise emit silently wrong.""" + bulk = _bulk_species(gas, surface) + for i, reaction in enumerate(surface.reactions()): + label = f"Surface reaction {i + 1} ({reaction.equation})" + rate = reaction.rate + # An allowlist, not a hasattr() probe: sticking and Blowers-Masel rates also expose + # pre_exponential_factor, but for a sticking rate it is a dimensionless probability and for + # Blowers-Masel the activation energy is shifted by the reaction enthalpy at runtime. + if not isinstance(rate, (ct.ArrheniusRate, ct.InterfaceArrheniusRate)): + raise ValueError(f"{label}: rate type {rate.type!r} is not supported; only (interface-)Arrhenius rates are") + if dict(getattr(rate, "coverage_dependencies", {}) or {}): + raise ValueError(f"{label}: coverage-dependent rates are not supported") + if reaction.reversible: + raise ValueError(f"{label}: reversible surface reactions are not supported; write the reaction with '=>'") + if rate.pre_exponential_factor <= 0: + raise ValueError(f"{label}: Arrhenius pre-exponential factors must be positive") + for name in sorted(set(reaction.reactants) | set(reaction.products) | set(reaction.orders)): + if name in gas.species_names: + continue + if name in surface.species_names: + raise ValueError(f"{label}: surface-site species {name!r} are not supported; the generator has no site balance") + if name not in bulk: + raise ValueError(f"{label}: species {name!r} is not in the gas or an adjacent phase") + if _net_stoich(reaction, name) != 0 and not isinstance(bulk[name].thermo, ct.NasaPoly2): + raise ValueError(f"{label}: bulk species {name!r} needs NASA7 thermo for the reaction enthalpy") + + +def _rate_of_progress_expr(gas, reaction, concentrations, temperature): + """k(T) times gas concentrations raised to their orders; bulk species have unit activity.""" + orders = dict(reaction.reactants) + orders.update(reaction.orders) + progress = expressions.rate_coefficient_expr(reaction.rate, temperature) + for name, order in orders.items(): + if name in gas.species_names and order != 0: + progress = progress * concentrations[gas.species_index(name)] ** order + return progress + + +def _production_rate_expr(surface, species, rates_of_progress): + return sum(_net_stoich(r, species) * rates_of_progress[i] for i, r in enumerate(surface.reactions()) if _net_stoich(r, species) != 0) + + +def _reaction_enthalpy_rt_expr(gas, reaction, h_rt, bulk_h_rt): + """Delta H / (R T) of one reaction from gas and bulk standard-state enthalpies.""" + terms = [(name, h_rt[k]) for k, name in enumerate(gas.species_names)] + list(bulk_h_rt.items()) + return sum(_net_stoich(reaction, name) * h for name, h in terms if _net_stoich(reaction, name) != 0) + + +def generate_surface_fortran(gas, surface=None, module_name="m_surface_thermochem"): + """Emit get_surface_net_production_rates and get_surface_reaction_heat_flux as Fypp source. + + Without a surface mechanism the module still exists, with both routines returning zero, because + the simulation imports it unconditionally. Precision (wp) and offload directives are resolved by + MFC's build, as for the gas module. + """ + check_module_name(module_name) + temperature = p.Variable("temperature") + reactions = [] + bulk = [] + production_rates = [] + if surface is not None: + validate_surface_mechanism(gas, surface) + reactions = surface.reactions() + species = _bulk_species(gas, surface) + participating = sorted({name for r in reactions for name in set(r.reactants) | set(r.products) if name in species and _net_stoich(r, name) != 0}) + bulk = [(name, expressions.poly_to_enthalpy_expr(species[name].thermo, "temperature")) for name in participating] + for k, name in enumerate(gas.species_names): + expr = _production_rate_expr(surface, name, p.Variable("rates_of_progress")) + if expr != 0: + production_rates.append((k, expr)) + + bulk_h_rt = {name: p.Variable("bulk_h_rt")[j] for j, (name, _) in enumerate(bulk)} + template = Template(filename=str(Path(__file__).with_name("surface.fpp.mako"))) + return wrap_code( + template.render( + module_name=module_name, + cgm=FortranExpressionMapper("wp"), + float_to_fortran=partial(float_to_fortran, kind="wp"), + gas=gas, + reactions=reactions, + bulk=bulk, + rate_of_progress=lambda r: _rate_of_progress_expr(gas, r, p.Variable("concentrations"), temperature), + production_rates=production_rates, + reaction_enthalpy_rt=lambda r: _reaction_enthalpy_rt_expr(gas, r, p.Variable("h_rt"), bulk_h_rt), + ) + )