diff --git a/.gitignore b/.gitignore index 8a189fd3bf..e8d33d43e8 100644 --- a/.gitignore +++ b/.gitignore @@ -55,6 +55,7 @@ docs/post_process/readme.md docs/api/readme.md examples/**/IC/*.dat +examples/**/IC/.cache_key.json examples/*batch/*/ examples/**/D/* examples/**/p* diff --git a/.typos.toml b/.typos.toml index 6772f4d204..1c8eb909fb 100644 --- a/.typos.toml +++ b/.typos.toml @@ -22,6 +22,7 @@ TKE = "TKE" HSA = "HSA" infp = "infp" Sur = "Sur" +equil = "equil" # abbreviation for "equilibrium" (flamelet chemistry) chioces = "chioces" # typo for "choices" - tests constraint key validation reqires = "reqires" # typo for "requires" - tests dependency key validation choises = "choises" # appears in comment explaining validation purpose diff --git a/docs/documentation/case.md b/docs/documentation/case.md index a0292e94ef..bf61218e7d 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -271,6 +271,19 @@ The code provides three pre-built patches for dimensional extrusion of initial c - `case(170)`: Load 1D profile from data files - `case(270)`: Extrude 1D data to 2D domain - `case(370)`: Extrude 2D data to 3D domain +- `case(273)`: Extrude 1D data to 2D domain, with the mom%%beg data column carrying the + extruded-axis (mom%%end) velocity profile instead of its own (zeroed) component. Used by + `examples/2D_reacting_mixing_layer` to give a temporally-evolving mixing layer a nonzero + streamwise velocity profile along the extruded axis, which `case(270)` cannot represent since + it always zeros that component. +- `case(274)`: Load a full 2D `(x, y)` field with no extrusion -- one data file per variable, + `(m_glb+1)*(n_glb+1)` lines each in x-major order, covering all primitive variables + directly (unlike `case(270)`/`case(273)`, no component is zeroed or repurposed). Used by + `examples/2D_spatial_reacting_mixing_layer` for a spatially-evolving mixing layer, where + the cross-stream profile must vary with the streamwise coordinate too (via the + `bf_spatial_support` body force) so no single extrusion axis applies. The file's line + count, origin, and (uniform) cell spacing must match the run grid; a mismatched file is + rejected with a fatal error, so regenerate the IC whenever the grid changes. Setup: Only requires specifying `files_dir` and filename pattern via `file_extension`. The files are located, for example, at `examples/1D_flamelet/IC`, and their format is `prim.XX.YY.file_extension.dat`. Implementation: All variables and file handling are managed in the `case.py` file of the simulation. @@ -1055,13 +1068,14 @@ This parameter enables the use of true `pi_\infty` in bubble dynamics models whe ### 13. Body Forces -| Parameter | Type | Description | -| ---: | :---: | :--- | -| `bf_x[y,z]` | Logical | Enable body forces in the x[y,z] direction | -| `k_x[y,y]` | Real | Magnitude of oscillating acceleration | -| `w_x[y,z]` | Real | Frequency of oscillating acceleration | -| `p_x[y,z]` | Real | Phase shift of oscillating acceleration | -| `g_x[y,z]` | Real | Magnitude of background acceleration | +| Parameter | Type | Description | +| ---: | :---: | :--- | +| `bf_x[y,z]` | Logical | Enable body forces in the x[y,z] direction | +| `k_x[y,z]` | Real | Magnitude of oscillating acceleration | +| `w_x[y,z]` | Real | Frequency of oscillating acceleration | +| `p_x[y,z]` | Real | Phase shift of oscillating acceleration | +| `g_x[y,z]` | Real | Magnitude of background acceleration | +| `bf_spatial_support` | Logical | Enable spatially supported body force (Wei & Freund, JFM 2005) | `k_x[y,z]`, `w_x[y,z]`, `p_x[y,z]`, and `g_x[y,z]` define an oscillating acceleration in the `x[y,z]` direction with the form @@ -1069,6 +1083,12 @@ This parameter enables the use of true `pi_\infty` in bubble dynamics models whe By convention, positive accelerations in the `x[y,z]` direction are in the positive `x[y,z]` direction. +When `bf_spatial_support` is enabled, the body force is given a localized spatial envelope following Wei & Freund (JFM, 2005), parameterized through the `spatial_bf` derived type with attributes `amp`, `x_centroid`, `y_centroid`, `conv_vel`, `sigma`, and per-mode arrays `freq(1:8)`, `phase(1:8)`. +Unlike the domain-wide `k/w/p/g` forcing above, it seeds a downstream instability at a fixed streamwise location with a ladder of forcing frequencies. +`x` is the streamwise direction by convention for this forcing: the `x` component advects with the mean flow via a `conv_vel*t` term, while the cross-stream (`y`) component does not. +The source is constructed from a streamfunction, so it is divergence-free, and the corresponding `u*f` work term is added to the energy equation. +This forcing is implemented for **2D cases only**; enabling it in 1D or 3D is rejected at startup. + ### 14. Magnetohydrodynamics (MHD) | Parameter | Type | Description | diff --git a/examples/2D_reacting_mixing_layer/case.py b/examples/2D_reacting_mixing_layer/case.py new file mode 100644 index 0000000000..17e41f232d --- /dev/null +++ b/examples/2D_reacting_mixing_layer/case.py @@ -0,0 +1,154 @@ +#!/usr/bin/env python3 +"""Temporal reacting (H2/air) mixing layer, initialized from a 1-D flamelet solve +extruded via hcid=273. See flamelet_ic.py's module docstring for the required MFC +axis convention (x = cross-stream/profile, y = streamwise/periodic/extruded). +""" + +import argparse +import json +import os + +import cantera as ct +import flamelet_ic + +current_dir = os.path.dirname(os.path.abspath(__file__)) +ctfile = "h2o2.yaml" + +parser = argparse.ArgumentParser(prog="2D_reacting_mixing_layer", formatter_class=argparse.ArgumentDefaultsHelpFormatter) +parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC's toolchain's internal state.") +parser.add_argument("--scale", type=float, default=1.0, help="Scales cross-stream grid resolution; use <1 for cheap runs.") +# Default is the cold (non-reacting, mollified) profile: the flamelet Newton/BDF solve +# runs on a fixed 101-point mixture-fraction grid independent of --scale, so it is not +# cheap to skip via a smaller physical grid -- and this file must load fast every time, +# since it's invoked by `./mfc.sh validate`/precheck (batched over all examples) and +# twice per `./mfc.sh run` (see toolchain/mfc/run/run.py + build.py). Pass --hot for the +# real, physically-converged reacting profile. +parser.add_argument("--hot", action="store_true", help="Run the full flamelet Newton/BDF solve for a physically-converged reacting profile (slow; skipped by default).") +args = parser.parse_args() + +# Physical parameters: representative temporal H2/air mixing layer. +pressure = 101_325.0 +temperature_ox = 500.0 +temperature_fu = 300.0 +fuel = "H2" +mole_fraction_ox = 0.21 +mole_fraction_fu = 1.0 +vort_thickness = 1.0e-3 +mach_c = 0.3 +num_iter = 5 + +# Grid: x = cross-stream (flamelet profile axis), y = streamwise (periodic, extruded). +cross_min, cross_max = -10.0, 10.0 +points_per_cross = 8.0 * args.scale +stream_min, stream_max = -5.0, 5.0 +num_y = 32 # weno_order=5 needs n+1 >= 25 (num_stcls_min*weno_order) + +t_step_stop = 200 +t_step_save = 100 + +sol = ct.Solution(ctfile) +cross_coord, grid = flamelet_ic.compute_grid(vort_thickness, cross_min, cross_max, points_per_cross, stream_min, stream_max, num_y) +fluid = flamelet_ic.reference_fluid_properties(sol, temperature_ox, pressure, mole_fraction_ox) + +ic_dir = os.path.join(current_dir, "IC") +# Key the cache on grid size + mode + physics so a cached IC isn't silently reused across +# a --hot/cold switch or a physical-parameter change that leaves the line count unchanged. +cache_key = { + "cold": not args.hot, + "lines": len(cross_coord), + "vort_thickness": vort_thickness, + "temperature_ox": temperature_ox, + "temperature_fu": temperature_fu, + "mach_c": mach_c, + "mole_fraction_ox": mole_fraction_ox, + "mole_fraction_fu": mole_fraction_fu, + "num_iter": num_iter, +} +if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(cross_coord), cache_key): + import jax.numpy as jnp + from pyrometheus.codegen.python import PythonCodeGenerator + from pyrometheus.flamelets.make_pyro import make_pyro_object + + pyro_cls = PythonCodeGenerator.get_thermochem_class(sol) + pyro_gas = make_pyro_object(pyro_cls, jnp) + + flamelet_ic.generate_ic_files( + output_dir=ic_dir, + sol=sol, + pyro_gas=pyro_gas, + cross_coord=cross_coord, + pressure=pressure, + temperature_ox=temperature_ox, + temperature_fu=temperature_fu, + fuel=fuel, + mole_fraction_ox=mole_fraction_ox, + mole_fraction_fu=mole_fraction_fu, + vort_thickness=vort_thickness, + mach_c=mach_c, + num_iter=num_iter, + cold=not args.hot, + ) + flamelet_ic.write_cache_key(ic_dir, cache_key) + +case = { + "run_time_info": "T", + "x_domain%beg": grid["x_domain_beg"], + "x_domain%end": grid["x_domain_end"], + "y_domain%beg": grid["y_domain_beg"], + "y_domain%end": grid["y_domain_end"], + "m": grid["m"], + "n": grid["n"], + "p": 0, + "cyl_coord": "F", + "dt": 1.0e-9, + "t_step_start": 0, + "t_step_stop": t_step_stop, + "t_step_save": t_step_save, + "model_eqns": 2, + "alt_soundspeed": "F", + "mixture_err": "F", + "mpp_lim": "F", + "time_stepper": 3, + "avg_state": 1, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "T", + "weno_Re_flux": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "bc_x%beg": -3, + "bc_x%end": -3, + "bc_y%beg": -1, + "bc_y%end": -1, + "num_patches": 1, + "num_fluids": 1, + "viscous": "T", + "chemistry": "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "T", + "files_dir": ic_dir, + "file_extension": "000000", + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "T", + "fluid_pp(1)%gamma": 1.0 / (fluid["gamma"] - 1.0), + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%Re(1)": 1.0 / fluid["viscosity"], + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%hcid": 273, + "patch_icpp(1)%x_centroid": 0.5 * (grid["x_domain_beg"] + grid["x_domain_end"]), + "patch_icpp(1)%y_centroid": 0.5 * (grid["y_domain_beg"] + grid["y_domain_end"]), + "patch_icpp(1)%length_x": grid["x_domain_end"] - grid["x_domain_beg"], + "patch_icpp(1)%length_y": grid["y_domain_end"] - grid["y_domain_beg"], + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": pressure, + "patch_icpp(1)%alpha_rho(1)": 1, + "patch_icpp(1)%alpha(1)": 1, + "cantera_file": ctfile, +} + +print(json.dumps(case)) diff --git a/examples/2D_reacting_mixing_layer/flamelet_ic.py b/examples/2D_reacting_mixing_layer/flamelet_ic.py new file mode 100644 index 0000000000..f07b92d315 --- /dev/null +++ b/examples/2D_reacting_mixing_layer/flamelet_ic.py @@ -0,0 +1,486 @@ +"""Flamelet-based initial condition generator for a temporal reacting mixing layer. + +Adapted from an external Cantera + Pyrometheus(flamelets) + JAX tool that used to write +MFC's internal binary restart format directly. Here the same 1-D flamelet solve instead +writes plain-text `prim..00..dat` files read by hcid=273 +(`src/common/include/2dHardcodedIC.fpp`), so `pre_process` — not this script — owns the +binary layout. + +AXIS CONVENTION (do not "fix" this to look more natural -- it is required by hcid=273): + MFC x -> cross-stream / flame coordinate (the flamelet profile varies here) + MFC y -> streamwise (periodic, statistically homogeneous; extruded by hcid=273) +This is the reverse of the more intuitive x=streamwise labeling, because +`ExtrusionHardcodedIC.fpp` mechanically requires the profile to vary with MFC's x and be +replicated across MFC's y. See docs/documentation/case.md's hcid=273 entry. + +The streamwise mean velocity (which must vary along MFC's x, i.e. the profile axis) is +written into the mom%beg (index 2) file slot -- the slot that would otherwise hold the +(always-zero, in this unperturbed base state) cross-stream velocity. `case(273)` in +2dHardcodedIC.fpp swaps it into its correct place (mom%end) at load time. +""" + +import contextlib +import json +import os +import sys +import time +from dataclasses import dataclass + +import jax.numpy as jnp +import numpy as np +from pyrometheus.flamelets.domain import Domain, DomainConfig +from pyrometheus.flamelets.solver import FlameletSolver +from pyrometheus.flamelets.state import FlameletState +from pyrometheus.flamelets.utils import bell_profile, stoichiometric_mixture_fraction +from scipy.interpolate import interp1d + + +@dataclass +class SimulationFields: + """1-D flamelet profiles on the flame/cross-stream (MFC x) coordinate.""" + + mixture_fraction: jnp.ndarray + temperature: jnp.ndarray + pressure: jnp.ndarray + velocity: jnp.ndarray # streamwise (MFC y) velocity + mass_fractions: jnp.ndarray # shape (Ns, nx) + + +def diffusivity(pyro_gas, pressure, temperature, mass_fractions): + """Unity-Lewis diffusivity (scalar or array).""" + k = pyro_gas.get_mixture_thermal_conductivity_mixavg(temperature, mass_fractions) + rho = pyro_gas.get_density(pressure, temperature, mass_fractions) + cp = pyro_gas.get_mixture_specific_heat_cp_mass(temperature, mass_fractions) + return k / (rho * cp) + + +def new_dissipation_profile(z, z_st, val_st, bval): + """Bell-shaped scalar dissipation profile with value val_st at z_st, bval at ends.""" + profile = val_st * bell_profile(z) / bell_profile(z_st) + for ib in (0, -1): + profile = profile.at[ib].set(bval) + return profile + + +def configure_flamelet_solver(): + return { + "max_attempts": 10, + "bdf": { + "maxsteps": 10, + "time_step": 1e-5, + "newton": {"maxiter": 20, "tol": 1e-9}, + }, + "newton": {"maxiter": 10, "tol": 1e-8}, + "eos": { + "maxiter": 40, + "tol": 1e-8, + "update_size": 0.1, + "update_method": "gauss_newton", + }, + } + + +def streams(sol, fuel, pres, temp_ox, temp_fu, molefrac_ox, molefrac_fu, vort_thickness, mach_c): + """Thermodynamic state and velocities for the oxidizer and fuel streams + (temporal evolution: symmetric convective frame, u_ox = -u_fu).""" + molefrac_di = 1 - molefrac_ox + sol.TPX = temp_ox, pres, f"O2:{molefrac_ox}, N2:{molefrac_di}" + y_ox = sol.Y + h_ox = sol.enthalpy_mass + c_ox = np.sqrt((sol.cp_mass / sol.cv_mass) * sol.P / sol.density) + nu_ox = sol.viscosity / sol.density + rho_ox = sol.density + + molefrac_di = 1 - molefrac_fu + sol.TPX = temp_fu, pres, f"{fuel}:{molefrac_fu}, N2:{molefrac_di}" + y_fu = sol.Y + h_fu = sol.enthalpy_mass + c_fu = np.sqrt((sol.cp_mass / sol.cv_mass) * sol.P / sol.density) + nu_fu = sol.viscosity / sol.density + rho_fu = sol.density + + z_st = stoichiometric_mixture_fraction(sol, y_ox, y_fu) + print(f"Stoichiometric mixture fraction: Z_st = {z_st:.3f}") + + u_ox = 0.5 * mach_c * (c_ox + c_fu) + u_fu = -0.5 * mach_c * (c_ox + c_fu) + delta_u = 2 * u_ox + + print(f"Convective Mach: Ma = {delta_u / (c_ox + c_fu)}") + print(f"Reynolds number: Re = {0.5 * delta_u * vort_thickness / nu_ox}") + return ( + (h_ox, y_ox, c_ox, rho_ox, u_ox, nu_ox), + (h_fu, y_fu, c_fu, rho_fu, u_fu, nu_fu), + z_st, + ) + + +def equilibrium_profiles(sol, pres, h_ox, h_fu, y_ox, y_fu, mixture_fraction): + """Equilibrium flamelet state at every mixture-fraction point.""" + num_z = len(mixture_fraction) + linear_enthalpy = h_ox + (h_fu - h_ox) * mixture_fraction + linear_mass_frac = (y_ox + (y_fu - y_ox) * mixture_fraction[:, None]).T + + state_equil = FlameletState( + enthalpy=linear_enthalpy, + mass_fractions=linear_mass_frac, + ) + temp_equil = jnp.zeros(num_z, dtype=jnp.float64) + for i in range(num_z): + sol.HPY = (state_equil.enthalpy[i], pres, state_equil.mass_fractions[:, i]) + sol.equilibrate("HP") + temp_equil = temp_equil.at[i].set(sol.T) + state_equil.mass_fractions = state_equil.mass_fractions.at[:, i].set(sol.Y) + + print(f"Equilibrium profiles: Max temperature T_max = {temp_equil.max():.3f} [K]") + return state_equil, temp_equil + + +def baseline_s_curve_state(z_st, pres, h_ox, h_fu, state_guess, temp_guess, mixture_fraction, solver_options, solver): + """Solve the flamelet at two high dissipation rates (also JIT-warms the solver).""" + + def _diss(val_st): + return new_dissipation_profile(mixture_fraction, z_st, val_st, 2 * solver.domain.jac[0] ** 2) + + def _visc(): + return new_dissipation_profile(mixture_fraction, z_st, 0, 0) + + t0 = time.time() + wmp = solver.warmup( + "flamelet_newton_step", + state_guess, + _diss(100), + _visc(), + temp_guess, + pres, + h_ox, + h_fu, + ) + wmp.enthalpy.block_until_ready() + print(f"Warm up time: {(time.time() - t0):.4e} s") + + t0 = time.time() + wmp, _, _ = solver.warmup( + "flamelet_time_step", + state_guess, + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + state_guess, + solver_options["bdf"]["time_step"], + _diss(100), + _visc(), + temp_guess, + pres, + h_ox, + h_fu, + ) + wmp.enthalpy.block_until_ready() + print(f"Warm up time: {(time.time() - t0):.4e} s") + + def _solve(val_st, try_newton, t_in, s_in): + return solver.solve( + True, + solver_options["newton"]["maxiter"], + solver_options["newton"]["tol"], + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + solver_options["bdf"]["time_step"], + solver_options["bdf"]["maxsteps"], + try_newton, + solver_options["max_attempts"], + _diss(val_st), + _visc(), + t_in, + pres, + h_ox, + h_fu, + s_in, + ) + + t0 = time.time() + state_base, temp_base = _solve(100, False, temp_guess, state_guess) + state_base.enthalpy.block_until_ready() + print(f"Run time: {(time.time() - t0):.4e} s") + + t0 = time.time() + state_base, temp_base = _solve(1000, True, temp_base, state_base) + state_base.enthalpy.block_until_ready() + print(f"Run time: {(time.time() - t0):.4e} s") + + return state_base, temp_base + + +def find_flame_dissipation_rate(pyro_gas, z_st, mixture_fraction, cross_coord, num_iter, sim_fields_cold, state_guess, temp_guess, pres, h_ox, h_fu, solver_options, solver): + """Iterate the scalar dissipation rate to match the cold mixture-fraction field.""" + cold_diff = diffusivity( + pyro_gas, + sim_fields_cold.pressure, + sim_fields_cold.temperature, + sim_fields_cold.mass_fractions, + ) + dz_dy = np.gradient(sim_fields_cold.mixture_fraction, cross_coord) + diss_rate = 2 * cold_diff * (dz_dy**2) + + sim_fields = SimulationFields( + mixture_fraction=sim_fields_cold.mixture_fraction, + velocity=sim_fields_cold.velocity, + pressure=sim_fields_cold.pressure, + temperature=sim_fields_cold.temperature, + mass_fractions=sim_fields_cold.mass_fractions, + ) + state_it = state_guess + temp_it = temp_guess + try_newton = False + + for j_chi in range(num_iter): + _diss = interp1d(sim_fields.mixture_fraction, diss_rate, fill_value="extrapolate")(mixture_fraction) + _diss[0] = 2 * solver.domain.jac[0] ** 2 + _diss[-1] = 2 * solver.domain.jac[0] ** 2 + + state_it, temp_it = solver.solve( + True, + solver_options["newton"]["maxiter"], + solver_options["newton"]["tol"], + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + solver_options["bdf"]["time_step"], + solver_options["bdf"]["maxsteps"], + try_newton, + solver_options["max_attempts"], + _diss, + jnp.zeros_like(_diss), + temp_it, + pres, + h_ox, + h_fu, + state_it, + ) + if not try_newton: + try_newton = True + + sim_fields.temperature = interp1d(mixture_fraction, temp_it)(sim_fields.mixture_fraction) + sim_fields.mass_fractions = interp1d(mixture_fraction, state_it.mass_fractions)(sim_fields.mixture_fraction) + + diff = diffusivity(pyro_gas, pres, sim_fields.temperature, sim_fields.mass_fractions) + diss_rate = 2 * diff * (dz_dy**2) + chi_st = interp1d(sim_fields.mixture_fraction, diss_rate)(z_st) + print(f"---> j = {j_chi}, chi_max = {diss_rate.max():.4f}, " f"chi_st = {chi_st:.4f}, T_max = {temp_it.max():.4f}") + + return sim_fields + + +def compute_grid(vort_thickness, cross_min, cross_max, points_per_cross, stream_min, stream_max, num_y): + """Pure grid arithmetic -- no Cantera/JAX. Always cheap to call, including on an + IC/ cache hit, so case.py never needs to run the flamelet solve just to learn its + own domain size. + + Returns + ------- + cross_coord : ndarray (nx,), cross-stream cell centres (MFC x) + grid : dict, m/x_domain/n/y_domain for case.py's case dict + """ + cross_lo = cross_min * vort_thickness + cross_hi = cross_max * vort_thickness + dx = vort_thickness / points_per_cross + # weno_order=5 needs m+1 >= num_stcls_min*weno_order (25); floor with margin so a + # small --scale for cheap test runs can't shrink the grid below that. + num_x = max(int(round((cross_hi - cross_lo) / dx)), 32) + + # Cell centers, matching MFC's own x_cc(i) = x_domain%beg + (i+0.5)*dx convention + # exactly, so pre_process's grid lines up with this array cell-for-cell. + cross_coord = cross_lo + (np.arange(num_x) + 0.5) * dx + + grid = { + "m": num_x - 1, + "x_domain_beg": float(cross_lo), + "x_domain_end": float(cross_lo + num_x * dx), + "n": num_y - 1, + "y_domain_beg": float(stream_min * vort_thickness), + "y_domain_end": float(stream_max * vort_thickness), + } + return cross_coord, grid + + +def reference_fluid_properties(sol, temperature_ox, pressure, mole_fraction_ox): + """Cheap (no equilibration/solve) reference gamma and viscosity for fluid_pp(1).""" + sol.TPX = temperature_ox, pressure, f"O2:{mole_fraction_ox}, N2:{1 - mole_fraction_ox}" + return {"gamma": float(sol.cp_mass / sol.cv_mass), "viscosity": float(sol.viscosity)} + + +def ic_cache_valid(ic_dir, file_extension, expected_lines, cache_key=None): + """True only if IC/ has prim.1..dat with exactly the current grid's expected + line count AND (if `cache_key` is given) a matching .cache_key.json. A bare "IC/ is + non-empty" check isn't enough: this same case.py is invoked with different --scale + values by different toolchain paths (e.g. `./mfc.sh validate` during precheck uses no + args/default scale, while a registered test passes its own --scale) that can share + this directory, so a cache populated by one grid size must not be silently reused by a + run expecting a different one -- reading it would desync the Fortran reader (hcid=273 + expects exactly len(cross_coord) lines) from the actual grid. The `cache_key` further + guards against silently reusing an IC generated with a different mode (--hot vs cold) + or different physical parameters that leave the line count unchanged.""" + path = os.path.join(ic_dir, f"prim.1.00.{file_extension}.dat") + if not os.path.isfile(path): + return False + with open(path) as fh: + if sum(1 for _ in fh) != expected_lines: + return False + if cache_key is not None: + key_path = os.path.join(ic_dir, ".cache_key.json") + if not os.path.isfile(key_path): + return False + try: + with open(key_path) as fh: + stored = json.load(fh) + except (OSError, ValueError): + return False + if stored != cache_key: + return False + return True + + +def write_cache_key(ic_dir, cache_key): + """Record the parameters an IC/ was generated with, so ic_cache_valid can detect a + stale cache (different --hot/cold mode or physical parameters at the same grid size).""" + with open(os.path.join(ic_dir, ".cache_key.json"), "w") as fh: + json.dump(cache_key, fh, sort_keys=True) + + +def create_simulation_fields(pyro_gas, sol, pres, temp_ox, temp_fu, cross_coord, vort_thickness, stream_ox, stream_fu, z_st, num_iter, cold): + """1-D flamelet profiles on the cross-stream (MFC x) coordinate `cross_coord`.""" + mollifier = 0.5 * (1 - np.tanh(2 * cross_coord / vort_thickness)) + + h_ox, y_ox, _, _, u_ox, nu_ox = stream_ox + h_fu, y_fu, _, _, u_fu, _ = stream_fu + + sim_fields_cold = SimulationFields( + mixture_fraction=mollifier, + temperature=pyro_gas.get_temperature_from_enthalpy( + h_ox + (h_fu - h_ox) * mollifier, + (y_ox + (y_fu - y_ox) * mollifier[:, None]).T, + temp_ox + (temp_fu - temp_ox) * mollifier, + ), + pressure=pres * jnp.ones_like(mollifier), + velocity=(u_ox + (u_fu - u_ox) * mollifier), + mass_fractions=(y_ox + (y_fu - y_ox) * mollifier[:, None]).T, + ) + + if cold: + return sim_fields_cold + + domain_config = DomainConfig(num_x=101, x_l=0, x_r=1) + domain = Domain(domain_config) + solver = FlameletSolver(domain, pyro_gas, (y_ox, y_fu)) + mixture_fraction = jnp.array(domain.x) + + state_equil, temp_equil = equilibrium_profiles(sol, pres, h_ox, h_fu, y_ox, y_fu, mixture_fraction) + solver_options = configure_flamelet_solver() + # baseline_s_curve_state's return value is unused -- its purpose is JIT warmup + # for the JAX solver calls that follow (matches the upstream tool's structure). + baseline_s_curve_state( + z_st, + pres, + h_ox, + h_fu, + state_equil, + temp_equil, + mixture_fraction, + solver_options, + solver, + ) + + sim_fields = find_flame_dissipation_rate( + pyro_gas, + z_st, + mixture_fraction, + cross_coord, + num_iter, + sim_fields_cold, + state_equil, + temp_equil, + pres, + h_ox, + h_fu, + solver_options, + solver, + ) + return sim_fields + + +def write_hcid_ic(output_dir, cross_coord, density, streamwise_velocity, pressure, mass_fractions, file_extension="000000"): + """Write hcid=273 IC text files: prim..00..dat, one `x value` pair per line. + + File order (matches eqn_idx for model_eqns=2, num_fluids=1, chemistry=T, skipping the + mom%end slot that @:HardcodedReadValues() always zeros): + 1: density (alpha_rho(1)) + 2: mom%beg slot, REPURPOSED to carry the streamwise-velocity profile + 3: pressure + 4: alpha(1) = 1 + 5..4+Ns: species mass fractions, Cantera species order + """ + os.makedirs(output_dir, exist_ok=True) + num_species = mass_fractions.shape[0] + + columns = [density, streamwise_velocity, pressure, np.ones_like(density)] + columns += [mass_fractions[k] for k in range(num_species)] + + for n, values in enumerate(columns, start=1): + path = os.path.join(output_dir, f"prim.{n}.00.{file_extension}.dat") + with open(path, "w") as fh: + for x, v in zip(cross_coord, values): + fh.write(f"{float(x)!r} {float(v)!r}\n") + + return len(columns) + + +def generate_ic_files( + *, output_dir, sol, pyro_gas, cross_coord, pressure, temperature_ox, temperature_fu, fuel, mole_fraction_ox, mole_fraction_fu, vort_thickness, mach_c, num_iter, cold, file_extension="000000" +): + """Run the flamelet solve (expensive when cold=False) and write hcid=273 IC + files on `cross_coord` (from `compute_grid`, so the file spacing exactly matches + the grid case.py declares). + + All Cantera/JAX/Pyrometheus stdout diagnostics are redirected to stderr: case.py's + contract requires its entire stdout to be exactly one JSON line. + """ + with contextlib.redirect_stdout(sys.stderr): + stream_ox, stream_fu, z_st = streams( + sol, + fuel, + pressure, + temperature_ox, + temperature_fu, + mole_fraction_ox, + mole_fraction_fu, + vort_thickness, + mach_c, + ) + + sim_fields = create_simulation_fields( + pyro_gas, + sol, + pressure, + temperature_ox, + temperature_fu, + cross_coord, + vort_thickness, + stream_ox, + stream_fu, + z_st, + num_iter, + cold, + ) + + temperature_1d = np.array(sim_fields.temperature) + pressure_1d = np.array(sim_fields.pressure) + velocity_1d = np.array(sim_fields.velocity) + mass_fractions_1d = np.array(sim_fields.mass_fractions) + density_1d = np.array(pyro_gas.get_density(pressure_1d, temperature_1d, mass_fractions_1d)) + + # Fail at generation time rather than writing a non-finite IC that would only + # surface downstream as a cryptic VCFL=Inf crash (e.g. a diverged --hot solve). + if not all(np.all(np.isfinite(a)) for a in (temperature_1d, pressure_1d, velocity_1d, mass_fractions_1d, density_1d)): + raise ValueError("flamelet IC solve produced non-finite values; refusing to write IC") + + write_hcid_ic(output_dir, cross_coord, density_1d, velocity_1d, pressure_1d, mass_fractions_1d, file_extension=file_extension) + + print(f"[flamelet_ic] Wrote IC to {output_dir}: " f"nx={len(cross_coord)}, T_max={temperature_1d.max():.1f} K") diff --git a/examples/2D_spatial_reacting_mixing_layer/case.py b/examples/2D_spatial_reacting_mixing_layer/case.py new file mode 100644 index 0000000000..eeb0cdfffb --- /dev/null +++ b/examples/2D_spatial_reacting_mixing_layer/case.py @@ -0,0 +1,202 @@ +#!/usr/bin/env python3 +"""Spatially-evolving reacting (H2/air) mixing layer: a 1-D flamelet cross-stream +profile provides both the initial condition and (via bc_x%beg=-17's auto-derivation +from the IC at that face) the inflow condition, and the Wei & Freund (JFM 2005) body +force (bf_spatial_support) seeds the downstream instability. + +AXIS CONVENTION -- the reverse of the temporal case (2D_reacting_mixing_layer)'s x/y +roles, and deliberately so: `spatial_bf`'s forcing in src/simulation/m_body_forces.fpp +hardcodes MFC's x as the advecting/streamwise direction (theta_x includes a conv_vel*t +term; theta_y does not), so here: + MFC x -> streamwise (Dirichlet inflow at x-beg, outflow at x-end) + MFC y -> cross-stream (free/extrapolation both ends) +This uses hcid=274 (full 2D field, no extrusion), not hcid=273 -- hcid=273's extrusion +mechanically requires cross-stream=x, which conflicts with spatial_bf's fixed axis +convention. See flamelet_ic.py's write_hcid274_ic docstring. +""" + +import argparse +import contextlib +import json +import os +import sys + +import cantera as ct +import flamelet_ic +import numpy as np + +current_dir = os.path.dirname(os.path.abspath(__file__)) +ctfile = "h2o2.yaml" + +parser = argparse.ArgumentParser(prog="2D_spatial_reacting_mixing_layer", formatter_class=argparse.ArgumentDefaultsHelpFormatter) +parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC's toolchain's internal state.") +parser.add_argument("--scale", type=float, default=1.0, help="Scales grid resolution; use <1 for cheap runs.") +parser.add_argument( + "--hot", + action="store_true", + help="Run the full flamelet Newton/BDF solve for a physically-converged reacting profile (slow; skipped by default). See 2D_reacting_mixing_layer/case.py for why the default is cold.", +) +args = parser.parse_args() + +# Physical parameters: same representative H2/air mixing layer as the temporal case. +pressure = 101_325.0 +temperature_ox = 500.0 +temperature_fu = 300.0 +fuel = "H2" +mole_fraction_ox = 0.21 +mole_fraction_fu = 1.0 +vort_thickness = 1.0e-3 +# Spatial (lab-frame, co-flowing) Mach numbers -- unlike the temporal case's single +# symmetric mach_c (u_ox = -u_fu, zero mean by construction), a spatial mixing layer +# needs a genuinely nonzero mean/convective velocity, so both streams flow downstream +# at their own absolute speed. H2's sound speed (~1300 m/s at 300K) is ~3x air's +# (~450 m/s at 500K), so equal-ish Mach numbers would give a near-zero or even +# wrong-signed delta_u; mach_fu is kept low to give a substantial, positive +# delta_u = u_ox - u_fu (oxidizer coflow faster than the fuel jet). +mach_ox = 0.9 +mach_fu = 0.1 +num_iter = 5 + +# Grid: x = streamwise (inflow at 0), y = cross-stream. +stream_min, stream_max = 0.0, 15.0 +cross_min, cross_max = -10.0, 10.0 +points_per_stream = 8.0 * args.scale +points_per_cross = 8.0 * args.scale + +t_step_stop = 200 +t_step_save = 100 + +sol = ct.Solution(ctfile) +stream_coord, cross_coord, grid = flamelet_ic.compute_grid_spatial(vort_thickness, cross_min, cross_max, points_per_cross, stream_min, stream_max, points_per_stream) +fluid = flamelet_ic.reference_fluid_properties(sol, temperature_ox, pressure, mole_fraction_ox) + +# Cheap (no flamelet solve), needed for spatial_bf%conv_vel and the forcing frequency +# ladder regardless of whether IC/ is cached. Redirected: case.py's contract requires +# its entire stdout to be exactly one JSON line, and streams() prints diagnostics. +with contextlib.redirect_stdout(sys.stderr): + stream_ox, stream_fu, _ = flamelet_ic.streams(sol, fuel, pressure, temperature_ox, temperature_fu, mole_fraction_ox, mole_fraction_fu, vort_thickness, mach_ox, mach_fu) +u_ox, u_fu = stream_ox[4], stream_fu[4] +conv_vel = 0.5 * (u_ox + u_fu) + +# Forcing frequency ladder (Ho & Huerre-style Strouhal scaling), matching the technique +# used by the tool this example was adapted from. Seeded for reproducibility -- this +# case is a registered regression test, so the forcing pattern must be deterministic. +strouhal = 0.032 +freq_nom = 4 * conv_vel * strouhal / vort_thickness +rng = np.random.default_rng(seed=0) +bf_freq = 2 * np.pi * 0.25 * freq_nom * (np.arange(8) + rng.uniform(-0.5, 0.5, size=8)) +bf_phase = rng.uniform(0, 2 * np.pi, size=8) + +ic_dir = os.path.join(current_dir, "IC") +# Key the cache on grid size + mode + physics so a cached IC isn't silently reused across +# a --hot/cold switch or a physical-parameter change that leaves the line count unchanged. +cache_key = { + "cold": not args.hot, + "lines": len(stream_coord) * len(cross_coord), + "vort_thickness": vort_thickness, + "temperature_ox": temperature_ox, + "temperature_fu": temperature_fu, + "mach_ox": mach_ox, + "mach_fu": mach_fu, + "mole_fraction_ox": mole_fraction_ox, + "mole_fraction_fu": mole_fraction_fu, + "num_iter": num_iter, +} +if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(stream_coord) * len(cross_coord), cache_key): + import jax.numpy as jnp + from pyrometheus.codegen.python import PythonCodeGenerator + from pyrometheus.flamelets.make_pyro import make_pyro_object + + pyro_cls = PythonCodeGenerator.get_thermochem_class(sol) + pyro_gas = make_pyro_object(pyro_cls, jnp) + + flamelet_ic.generate_ic_files_spatial( + output_dir=ic_dir, + sol=sol, + pyro_gas=pyro_gas, + stream_coord=stream_coord, + cross_coord=cross_coord, + pressure=pressure, + temperature_ox=temperature_ox, + temperature_fu=temperature_fu, + fuel=fuel, + mole_fraction_ox=mole_fraction_ox, + mole_fraction_fu=mole_fraction_fu, + vort_thickness=vort_thickness, + mach_ox=mach_ox, + mach_fu=mach_fu, + num_iter=num_iter, + cold=not args.hot, + ) + flamelet_ic.write_cache_key(ic_dir, cache_key) + +case = { + "run_time_info": "T", + "x_domain%beg": grid["x_domain_beg"], + "x_domain%end": grid["x_domain_end"], + "y_domain%beg": grid["y_domain_beg"], + "y_domain%end": grid["y_domain_end"], + "m": grid["m"], + "n": grid["n"], + "p": 0, + "cyl_coord": "F", + "dt": 1.0e-9, + "t_step_start": 0, + "t_step_stop": t_step_stop, + "t_step_save": t_step_save, + "model_eqns": 2, + "alt_soundspeed": "F", + "mixture_err": "F", + "mpp_lim": "F", + "time_stepper": 3, + "avg_state": 1, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "T", + "weno_Re_flux": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "bc_x%beg": -17, + "bc_x%end": -3, + "bc_y%beg": -3, + "bc_y%end": -3, + "num_patches": 1, + "num_fluids": 1, + "viscous": "T", + "chemistry": "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "T", + "files_dir": ic_dir, + "file_extension": "000000", + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "T", + "bf_spatial_support": "T", + "spatial_bf%amp": 1.0e2, + "spatial_bf%x_centroid": 7.5 * vort_thickness, + "spatial_bf%y_centroid": 0.0, + "spatial_bf%conv_vel": conv_vel, + "spatial_bf%sigma": 1.0 / (1.5 * vort_thickness) ** 2, + **{f"spatial_bf%freq({i + 1})": float(bf_freq[i]) for i in range(8)}, + **{f"spatial_bf%phase({i + 1})": float(bf_phase[i]) for i in range(8)}, + "fluid_pp(1)%gamma": 1.0 / (fluid["gamma"] - 1.0), + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%Re(1)": 1.0 / fluid["viscosity"], + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%hcid": 274, + "patch_icpp(1)%x_centroid": 0.5 * (grid["x_domain_beg"] + grid["x_domain_end"]), + "patch_icpp(1)%y_centroid": 0.5 * (grid["y_domain_beg"] + grid["y_domain_end"]), + "patch_icpp(1)%length_x": grid["x_domain_end"] - grid["x_domain_beg"], + "patch_icpp(1)%length_y": grid["y_domain_end"] - grid["y_domain_beg"], + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": pressure, + "patch_icpp(1)%alpha_rho(1)": 1, + "patch_icpp(1)%alpha(1)": 1, + "cantera_file": ctfile, +} + +print(json.dumps(case)) diff --git a/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py b/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py new file mode 100644 index 0000000000..fec1d55d0c --- /dev/null +++ b/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py @@ -0,0 +1,517 @@ +"""Flamelet-based initial/inflow condition generator for a spatially-evolving reacting +mixing layer. + +The 1-D flamelet solver core here is identical to (and kept in sync by hand with) +examples/2D_reacting_mixing_layer/flamelet_ic.py -- duplicated rather than imported +across example directories, since each MFC example is a self-contained, copyable unit +(no example currently imports from a sibling directory). Only the writer and grid +functions differ, because this case needs a genuinely full 2D field, not an extrusion. + +AXIS CONVENTION (the reverse of the temporal example's x/y roles, and deliberately so): + MFC x -> streamwise (matches spatial_bf's hardcoded advecting-direction convention + in src/simulation/m_body_forces.fpp: theta_x includes a conv_vel*t term, + theta_y does not) + MFC y -> cross-stream (the flamelet profile varies here) +Uses hcid=274 (src/common/include/2dHardcodedIC.fpp): a full (x,y) field read with no +extrusion assumption, unlike hcid=273 (which mechanically requires cross-stream=x and +would conflict with spatial_bf's fixed axis convention -- see case.py's module +docstring). +""" + +import contextlib +import json +import os +import sys +import time +from dataclasses import dataclass + +import jax.numpy as jnp +import numpy as np +from pyrometheus.flamelets.domain import Domain, DomainConfig +from pyrometheus.flamelets.solver import FlameletSolver +from pyrometheus.flamelets.state import FlameletState +from pyrometheus.flamelets.utils import bell_profile, stoichiometric_mixture_fraction +from scipy.interpolate import interp1d + + +@dataclass +class SimulationFields: + """1-D flamelet profiles on the flame/cross-stream (MFC y) coordinate.""" + + mixture_fraction: jnp.ndarray + temperature: jnp.ndarray + pressure: jnp.ndarray + velocity: jnp.ndarray # streamwise (MFC x) velocity + mass_fractions: jnp.ndarray # shape (Ns, ny) + + +def diffusivity(pyro_gas, pressure, temperature, mass_fractions): + """Unity-Lewis diffusivity (scalar or array).""" + k = pyro_gas.get_mixture_thermal_conductivity_mixavg(temperature, mass_fractions) + rho = pyro_gas.get_density(pressure, temperature, mass_fractions) + cp = pyro_gas.get_mixture_specific_heat_cp_mass(temperature, mass_fractions) + return k / (rho * cp) + + +def new_dissipation_profile(z, z_st, val_st, bval): + """Bell-shaped scalar dissipation profile with value val_st at z_st, bval at ends.""" + profile = val_st * bell_profile(z) / bell_profile(z_st) + for ib in (0, -1): + profile = profile.at[ib].set(bval) + return profile + + +def configure_flamelet_solver(): + return { + "max_attempts": 10, + "bdf": { + "maxsteps": 10, + "time_step": 1e-5, + "newton": {"maxiter": 20, "tol": 1e-9}, + }, + "newton": {"maxiter": 10, "tol": 1e-8}, + "eos": { + "maxiter": 40, + "tol": 1e-8, + "update_size": 0.1, + "update_method": "gauss_newton", + }, + } + + +def streams(sol, fuel, pres, temp_ox, temp_fu, molefrac_ox, molefrac_fu, vort_thickness, mach_ox, mach_fu): + """Thermodynamic state and velocities for the oxidizer and fuel streams, spatial + (lab-frame) evolution: u_ox = mach_ox*c_ox, u_fu = mach_fu*c_fu -- both streams + co-flow at their own absolute speed, giving a nonzero mean/convective velocity + (unlike the temporal case's symmetric convective frame, where u_ox = -u_fu by + construction and the mean is always zero -- unusable for spatial_bf%conv_vel, + which needs to be nonzero to drive the forcing).""" + molefrac_di = 1 - molefrac_ox + sol.TPX = temp_ox, pres, f"O2:{molefrac_ox}, N2:{molefrac_di}" + y_ox = sol.Y + h_ox = sol.enthalpy_mass + c_ox = np.sqrt((sol.cp_mass / sol.cv_mass) * sol.P / sol.density) + nu_ox = sol.viscosity / sol.density + rho_ox = sol.density + + molefrac_di = 1 - molefrac_fu + sol.TPX = temp_fu, pres, f"{fuel}:{molefrac_fu}, N2:{molefrac_di}" + y_fu = sol.Y + h_fu = sol.enthalpy_mass + c_fu = np.sqrt((sol.cp_mass / sol.cv_mass) * sol.P / sol.density) + nu_fu = sol.viscosity / sol.density + rho_fu = sol.density + + z_st = stoichiometric_mixture_fraction(sol, y_ox, y_fu) + print(f"Stoichiometric mixture fraction: Z_st = {z_st:.3f}") + + u_ox = mach_ox * c_ox + u_fu = mach_fu * c_fu + delta_u = u_ox - u_fu + + print(f"Convective Mach: Ma = {delta_u / (c_ox + c_fu)}") + print(f"Reynolds number: Re = {0.5 * delta_u * vort_thickness / nu_ox}") + return ( + (h_ox, y_ox, c_ox, rho_ox, u_ox, nu_ox), + (h_fu, y_fu, c_fu, rho_fu, u_fu, nu_fu), + z_st, + ) + + +def equilibrium_profiles(sol, pres, h_ox, h_fu, y_ox, y_fu, mixture_fraction): + """Equilibrium flamelet state at every mixture-fraction point.""" + num_z = len(mixture_fraction) + linear_enthalpy = h_ox + (h_fu - h_ox) * mixture_fraction + linear_mass_frac = (y_ox + (y_fu - y_ox) * mixture_fraction[:, None]).T + + state_equil = FlameletState( + enthalpy=linear_enthalpy, + mass_fractions=linear_mass_frac, + ) + temp_equil = jnp.zeros(num_z, dtype=jnp.float64) + for i in range(num_z): + sol.HPY = (state_equil.enthalpy[i], pres, state_equil.mass_fractions[:, i]) + sol.equilibrate("HP") + temp_equil = temp_equil.at[i].set(sol.T) + state_equil.mass_fractions = state_equil.mass_fractions.at[:, i].set(sol.Y) + + print(f"Equilibrium profiles: Max temperature T_max = {temp_equil.max():.3f} [K]") + return state_equil, temp_equil + + +def baseline_s_curve_state(z_st, pres, h_ox, h_fu, state_guess, temp_guess, mixture_fraction, solver_options, solver): + """Solve the flamelet at two high dissipation rates (also JIT-warms the solver).""" + + def _diss(val_st): + return new_dissipation_profile(mixture_fraction, z_st, val_st, 2 * solver.domain.jac[0] ** 2) + + def _visc(): + return new_dissipation_profile(mixture_fraction, z_st, 0, 0) + + t0 = time.time() + wmp = solver.warmup( + "flamelet_newton_step", + state_guess, + _diss(100), + _visc(), + temp_guess, + pres, + h_ox, + h_fu, + ) + wmp.enthalpy.block_until_ready() + print(f"Warm up time: {(time.time() - t0):.4e} s") + + t0 = time.time() + wmp, _, _ = solver.warmup( + "flamelet_time_step", + state_guess, + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + state_guess, + solver_options["bdf"]["time_step"], + _diss(100), + _visc(), + temp_guess, + pres, + h_ox, + h_fu, + ) + wmp.enthalpy.block_until_ready() + print(f"Warm up time: {(time.time() - t0):.4e} s") + + def _solve(val_st, try_newton, t_in, s_in): + return solver.solve( + True, + solver_options["newton"]["maxiter"], + solver_options["newton"]["tol"], + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + solver_options["bdf"]["time_step"], + solver_options["bdf"]["maxsteps"], + try_newton, + solver_options["max_attempts"], + _diss(val_st), + _visc(), + t_in, + pres, + h_ox, + h_fu, + s_in, + ) + + t0 = time.time() + state_base, temp_base = _solve(100, False, temp_guess, state_guess) + state_base.enthalpy.block_until_ready() + print(f"Run time: {(time.time() - t0):.4e} s") + + t0 = time.time() + state_base, temp_base = _solve(1000, True, temp_base, state_base) + state_base.enthalpy.block_until_ready() + print(f"Run time: {(time.time() - t0):.4e} s") + + return state_base, temp_base + + +def find_flame_dissipation_rate(pyro_gas, z_st, mixture_fraction, cross_coord, num_iter, sim_fields_cold, state_guess, temp_guess, pres, h_ox, h_fu, solver_options, solver): + """Iterate the scalar dissipation rate to match the cold mixture-fraction field.""" + cold_diff = diffusivity( + pyro_gas, + sim_fields_cold.pressure, + sim_fields_cold.temperature, + sim_fields_cold.mass_fractions, + ) + dz_dy = np.gradient(sim_fields_cold.mixture_fraction, cross_coord) + diss_rate = 2 * cold_diff * (dz_dy**2) + + sim_fields = SimulationFields( + mixture_fraction=sim_fields_cold.mixture_fraction, + velocity=sim_fields_cold.velocity, + pressure=sim_fields_cold.pressure, + temperature=sim_fields_cold.temperature, + mass_fractions=sim_fields_cold.mass_fractions, + ) + state_it = state_guess + temp_it = temp_guess + try_newton = False + + for j_chi in range(num_iter): + _diss = interp1d(sim_fields.mixture_fraction, diss_rate, fill_value="extrapolate")(mixture_fraction) + _diss[0] = 2 * solver.domain.jac[0] ** 2 + _diss[-1] = 2 * solver.domain.jac[0] ** 2 + + state_it, temp_it = solver.solve( + True, + solver_options["newton"]["maxiter"], + solver_options["newton"]["tol"], + solver_options["bdf"]["newton"]["maxiter"], + solver_options["bdf"]["newton"]["tol"], + solver_options["bdf"]["time_step"], + solver_options["bdf"]["maxsteps"], + try_newton, + solver_options["max_attempts"], + _diss, + jnp.zeros_like(_diss), + temp_it, + pres, + h_ox, + h_fu, + state_it, + ) + if not try_newton: + try_newton = True + + sim_fields.temperature = interp1d(mixture_fraction, temp_it)(sim_fields.mixture_fraction) + sim_fields.mass_fractions = interp1d(mixture_fraction, state_it.mass_fractions)(sim_fields.mixture_fraction) + + diff = diffusivity(pyro_gas, pres, sim_fields.temperature, sim_fields.mass_fractions) + diss_rate = 2 * diff * (dz_dy**2) + chi_st = interp1d(sim_fields.mixture_fraction, diss_rate)(z_st) + print(f"---> j = {j_chi}, chi_max = {diss_rate.max():.4f}, " f"chi_st = {chi_st:.4f}, T_max = {temp_it.max():.4f}") + + return sim_fields + + +def reference_fluid_properties(sol, temperature_ox, pressure, mole_fraction_ox): + """Cheap (no equilibration/solve) reference gamma and viscosity for fluid_pp(1).""" + sol.TPX = temperature_ox, pressure, f"O2:{mole_fraction_ox}, N2:{1 - mole_fraction_ox}" + return {"gamma": float(sol.cp_mass / sol.cv_mass), "viscosity": float(sol.viscosity)} + + +def ic_cache_valid(ic_dir, file_extension, expected_lines, cache_key=None): + """True only if IC/ has prim.1..dat with exactly the current grid's expected + line count AND (if `cache_key` is given) a matching .cache_key.json. A bare "IC/ is + non-empty" check isn't enough: this same case.py is invoked with different --scale + values by different toolchain paths (e.g. `./mfc.sh validate` during precheck uses no + args/default scale, while a registered test passes its own --scale) that can share + this directory, so a cache populated by one grid size must not be silently reused by a + run expecting a different one -- reading it would desync the Fortran reader (hcid=274 + expects exactly (m_glb+1)*(n_glb+1) lines) from the actual grid. The `cache_key` + further guards against silently reusing an IC generated with a different mode (--hot vs + cold) or different physical parameters that leave the line count unchanged.""" + path = os.path.join(ic_dir, f"prim.1.00.{file_extension}.dat") + if not os.path.isfile(path): + return False + with open(path) as fh: + if sum(1 for _ in fh) != expected_lines: + return False + if cache_key is not None: + key_path = os.path.join(ic_dir, ".cache_key.json") + if not os.path.isfile(key_path): + return False + try: + with open(key_path) as fh: + stored = json.load(fh) + except (OSError, ValueError): + return False + if stored != cache_key: + return False + return True + + +def write_cache_key(ic_dir, cache_key): + """Record the parameters an IC/ was generated with, so ic_cache_valid can detect a + stale cache (different --hot/cold mode or physical parameters at the same grid size).""" + with open(os.path.join(ic_dir, ".cache_key.json"), "w") as fh: + json.dump(cache_key, fh, sort_keys=True) + + +def create_simulation_fields(pyro_gas, sol, pres, temp_ox, temp_fu, cross_coord, vort_thickness, stream_ox, stream_fu, z_st, num_iter, cold): + """1-D flamelet profiles on the cross-stream (MFC y) coordinate `cross_coord`.""" + mollifier = 0.5 * (1 - np.tanh(2 * cross_coord / vort_thickness)) + + h_ox, y_ox, _, _, u_ox, nu_ox = stream_ox + h_fu, y_fu, _, _, u_fu, _ = stream_fu + + sim_fields_cold = SimulationFields( + mixture_fraction=mollifier, + temperature=pyro_gas.get_temperature_from_enthalpy( + h_ox + (h_fu - h_ox) * mollifier, + (y_ox + (y_fu - y_ox) * mollifier[:, None]).T, + temp_ox + (temp_fu - temp_ox) * mollifier, + ), + pressure=pres * jnp.ones_like(mollifier), + velocity=(u_ox + (u_fu - u_ox) * mollifier), + mass_fractions=(y_ox + (y_fu - y_ox) * mollifier[:, None]).T, + ) + + if cold: + return sim_fields_cold + + domain_config = DomainConfig(num_x=101, x_l=0, x_r=1) + domain = Domain(domain_config) + solver = FlameletSolver(domain, pyro_gas, (y_ox, y_fu)) + mixture_fraction = jnp.array(domain.x) + + state_equil, temp_equil = equilibrium_profiles(sol, pres, h_ox, h_fu, y_ox, y_fu, mixture_fraction) + solver_options = configure_flamelet_solver() + # baseline_s_curve_state's return value is unused -- its purpose is JIT warmup + # for the JAX solver calls that follow (matches the upstream tool's structure). + baseline_s_curve_state( + z_st, + pres, + h_ox, + h_fu, + state_equil, + temp_equil, + mixture_fraction, + solver_options, + solver, + ) + + sim_fields = find_flame_dissipation_rate( + pyro_gas, + z_st, + mixture_fraction, + cross_coord, + num_iter, + sim_fields_cold, + state_equil, + temp_equil, + pres, + h_ox, + h_fu, + solver_options, + solver, + ) + return sim_fields + + +def compute_grid_spatial(vort_thickness, cross_min, cross_max, points_per_cross, stream_min, stream_max, points_per_stream): + """Pure grid arithmetic -- no Cantera/JAX. Always cheap to call, including on an + IC/ cache hit, so case.py never needs to run the flamelet solve just to learn its + own domain size. + + Returns + ------- + stream_coord : ndarray (nx,), streamwise cell centres (MFC x) + cross_coord : ndarray (ny,), cross-stream cell centres (MFC y) + grid : dict, m/x_domain/n/y_domain for case.py's case dict + """ + + def _axis(lo_mult, hi_mult, points_per): + lo = lo_mult * vort_thickness + hi = hi_mult * vort_thickness + dx = vort_thickness / points_per + # weno_order=5 needs m+1 (or n+1) >= num_stcls_min*weno_order (25). + num = max(int(round((hi - lo) / dx)), 32) + coord = lo + (np.arange(num) + 0.5) * dx + return coord, lo, dx, num + + stream_coord, stream_lo, stream_dx, num_x = _axis(stream_min, stream_max, points_per_stream) + cross_coord, cross_lo, cross_dx, num_y = _axis(cross_min, cross_max, points_per_cross) + + grid = { + "m": num_x - 1, + "x_domain_beg": float(stream_lo), + "x_domain_end": float(stream_lo + num_x * stream_dx), + "n": num_y - 1, + "y_domain_beg": float(cross_lo), + "y_domain_end": float(cross_lo + num_y * cross_dx), + } + return stream_coord, cross_coord, grid + + +def write_hcid274_ic(output_dir, stream_coord, cross_coord, density, streamwise_velocity, pressure, mass_fractions, file_extension="000000"): + """Write hcid=274 IC text files: prim..00..dat, one `x y value` triple per + line, x-major order (outer loop streamwise/x, inner loop cross-stream/y). This is a + genuinely full 2D field -- no extrusion, no zeroed/repurposed component, all + sys_size variables written directly in eqn_idx order: + 1: density (alpha_rho(1)) + 2: streamwise velocity (mom%beg, MFC x-velocity) + 3: cross-stream velocity (mom%end, MFC y-velocity) -- 0 everywhere at t=0 + 4: pressure + 5: alpha(1) = 1 + 6..5+Ns: species mass fractions, Cantera species order + + The cross-stream profile is uniform along the streamwise axis at t=0 (the flow only + develops streamwise variation once the simulation -- inflow BC + spatial_bf forcing -- + starts evolving it). + """ + os.makedirs(output_dir, exist_ok=True) + num_species = mass_fractions.shape[0] + + columns = [density, streamwise_velocity, np.zeros_like(density), pressure, np.ones_like(density)] + columns += [mass_fractions[k] for k in range(num_species)] + + for n, values in enumerate(columns, start=1): + path = os.path.join(output_dir, f"prim.{n}.00.{file_extension}.dat") + with open(path, "w") as fh: + for x in stream_coord: + for y, v in zip(cross_coord, values): + fh.write(f"{float(x)!r} {float(y)!r} {float(v)!r}\n") + + return len(columns) + + +def generate_ic_files_spatial( + *, + output_dir, + sol, + pyro_gas, + stream_coord, + cross_coord, + pressure, + temperature_ox, + temperature_fu, + fuel, + mole_fraction_ox, + mole_fraction_fu, + vort_thickness, + mach_ox, + mach_fu, + num_iter, + cold, + file_extension="000000", +): + """Run the flamelet solve (expensive when cold=False) and write hcid=274 IC files. + The t=0 field is still purely a cross-stream profile, uniform along the streamwise + axis -- it only develops streamwise variation once simulation starts evolving it + via the inflow BC (bc_x%beg=-17) and spatial_bf forcing. + + All Cantera/JAX/Pyrometheus stdout diagnostics are redirected to stderr: case.py's + contract requires its entire stdout to be exactly one JSON line. + """ + with contextlib.redirect_stdout(sys.stderr): + stream_ox, stream_fu, z_st = streams( + sol, + fuel, + pressure, + temperature_ox, + temperature_fu, + mole_fraction_ox, + mole_fraction_fu, + vort_thickness, + mach_ox, + mach_fu, + ) + + sim_fields = create_simulation_fields( + pyro_gas, + sol, + pressure, + temperature_ox, + temperature_fu, + cross_coord, + vort_thickness, + stream_ox, + stream_fu, + z_st, + num_iter, + cold, + ) + + temperature_1d = np.array(sim_fields.temperature) + pressure_1d = np.array(sim_fields.pressure) + velocity_1d = np.array(sim_fields.velocity) + mass_fractions_1d = np.array(sim_fields.mass_fractions) + density_1d = np.array(pyro_gas.get_density(pressure_1d, temperature_1d, mass_fractions_1d)) + + # Fail at generation time rather than writing a non-finite IC that would only + # surface downstream as a cryptic VCFL=Inf crash (e.g. a diverged --hot solve). + if not all(np.all(np.isfinite(a)) for a in (temperature_1d, pressure_1d, velocity_1d, mass_fractions_1d, density_1d)): + raise ValueError("flamelet IC solve produced non-finite values; refusing to write IC") + + write_hcid274_ic(output_dir, stream_coord, cross_coord, density_1d, velocity_1d, pressure_1d, mass_fractions_1d, file_extension=file_extension) + + print(f"[flamelet_ic] Wrote spatial IC to {output_dir}: " f"nx={len(stream_coord)}, ny={len(cross_coord)}, T_max={temperature_1d.max():.1f} K") diff --git a/src/common/include/2dHardcodedIC.fpp b/src/common/include/2dHardcodedIC.fpp index a3996bf727..1d1d15d5ab 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -285,6 +285,106 @@ case (270) ! 2D extrusion of 1D profile from external data ! This hardcoded case extrudes a 1D profile to initialize a 2D simulation domain @: HardcodedReadValues() + case (273) ! Temporal reacting mixing layer: 2D extrusion + streamwise velocity + ! @:HardcodedReadValues() always zeros mom%end (the extruded-axis velocity). + ! The mom%beg file slot is repurposed to carry the streamwise-velocity-vs- + ! cross-stream-position profile (real cross-stream velocity is legitimately + ! zero everywhere in the unperturbed base state), so swap it into mom%end and + ! zero out mom%beg's true physical value. + @: HardcodedReadValues() + q_prim_vf(eqn_idx%mom%end)%sf(i, j, 0) = q_prim_vf(eqn_idx%mom%beg)%sf(i, j, 0) + q_prim_vf(eqn_idx%mom%beg)%sf(i, j, 0) = 0.0_wp + case (274) ! Full 2D field from external data (no extrusion) + ! Unlike case(270-273), this reads a genuinely 2D (x,y) field per variable, with no + ! extrusion direction and no zeroed component -- all sys_size variables are read and + ! assigned directly. Data files must have exactly (m_glb+1)*(n_glb+1) lines per + ! variable, in x-major order (outer loop x, inner loop y), matching this rank's + ! global grid exactly -- by construction, since the IC generator derives both the + ! grid and the file contents from the same computation. + ! + ! A local cell's global (x, y) index is derived from x_cc(i)/y_cc(j) against the + ! file's own first coordinate and this rank's uniform grid spacing -- following the + ! same pattern as case(270)'s global_offset_x/y above -- rather than from start_idx: + ! start_idx is only allocated when parallel_io=T (s_initialize_parallel_io_common + ! returns before allocating it otherwise), so a serial-IO run (the default for + ! golden-file tests) would index into an unallocated array. + ! + ! Every rank still scans the whole file (matching case(270)'s existing per-rank-reads- + ! everything pattern), but stored_values274 only holds this rank's LOCAL (0:m, 0:n) + ! slice rather than the full global grid -- a full-grid copy on every rank would scale + ! as O(m_glb*n_glb*sys_size) per rank, which is the wrong axis to duplicate work on for + ! a genuinely 2D (not 1D-profile) field. local_ix_beg274/local_iy_beg274 (this rank's + ! global cell offset) are pinned from f274==1's very first record, before any other + ! record is read, so every subsequent record -- across all variables -- can be tested + ! against this rank's range and dropped if it falls outside it. + x_step274 = x_cc(1) - x_cc(0) + y_step274 = y_cc(1) - y_cc(0) + + if (.not. files_loaded274) then + @:ALLOCATE(stored_values274(0:m, 0:n, sys_size)) + do f274 = 1, sys_size + write (file_num_str274, '(I0)') f274 + fname274 = trim(files_dir) // "/prim." // trim(file_num_str274) // ".00." // trim(file_extension) // ".dat" + open (newunit=unit274, file=trim(fname274), status='old', action='read', iostat=ios274) + if (ios274 /= 0) call s_mpi_abort("Error opening file: " // trim(fname274)) + do ix274 = 0, m_glb + do iy274 = 0, n_glb + read (unit274, *, iostat=ios274) dummy_x274, dummy_y274, dummy_val274 + if (ios274 /= 0) call s_mpi_abort("Error reading file (fewer lines than grid?): " // trim(fname274)) + ! Capture the file's own origin and spacing from its first records so we can + ! confirm it was sampled on this run's grid (a silent mismatch would otherwise + ! read a wrong partial slice -> nonphysical field -> VCFL=Inf downstream). + if (f274 == 1) then + if (ix274 == 0 .and. iy274 == 0) then + x0_274 = dummy_x274 + y0_274 = dummy_y274 + local_ix_beg274 = nint((x_cc(0) - x0_274)/x_step274) + local_iy_beg274 = nint((y_cc(0) - y0_274)/y_step274) + end if + if (ix274 == 1 .and. iy274 == 0) file_dx274 = dummy_x274 - x0_274 + if (ix274 == 0 .and. iy274 == 1) file_dy274 = dummy_y274 - y0_274 + end if + if (ix274 - local_ix_beg274 >= 0 .and. ix274 - local_ix_beg274 <= m .and. iy274 - local_iy_beg274 >= 0 & + & .and. iy274 - local_iy_beg274 <= n) then + stored_values274(ix274 - local_ix_beg274, iy274 - local_iy_beg274, f274) = dummy_val274 + end if + end do + end do + ! The file must contain exactly (m_glb+1)*(n_glb+1) records: a successful extra + ! read means it was generated for a larger grid and would be silently misread. + read (unit274, *, iostat=ios274) dummy_x274, dummy_y274 + if (ios274 == 0) call s_mpi_abort("hcid=274 file has more lines than the grid: " // trim(fname274)) + close (unit274) + end do + + ! The run grid must be aligned with the file grid (uniform grid assumed, as in case 270). + ! Check alignment via the integer cell offset of this rank's first cell from the file + ! origin -- decomposition-safe: on every MPI rank x_cc(0) sits an integer number of cells + ! into the global file, so a non-integer offset means a shifted/mismatched IC. (Comparing + ! x0_274 to x_cc(0) directly would false-abort every rank whose subdomain doesn't start at + ! the global origin.) The spacing checks below must also hold. + r_align274 = (x_cc(0) - x0_274)/x_step274 + if (abs(r_align274 - nint(r_align274)) > 1.e-6_wp) & + & call s_mpi_abort("hcid=274 file x-grid is misaligned with the run grid; regenerate the IC for this grid.") + if (m_glb >= 1) then + if (abs(file_dx274 - x_step274) > 1.e-6_wp*abs(x_step274)) & + & call s_mpi_abort("hcid=274 file x-spacing does not match the grid; regenerate the IC for this grid.") + end if + if (n_glb >= 1) then + r_align274 = (y_cc(0) - y0_274)/y_step274 + if (abs(r_align274 - nint(r_align274)) > 1.e-6_wp) & + & call s_mpi_abort("hcid=274 file y-grid is misaligned with the run grid; regenerate the IC for this grid.") + if (abs(file_dy274 - y_step274) > 1.e-6_wp*abs(y_step274)) & + & call s_mpi_abort("hcid=274 file y-spacing does not match the grid; regenerate the IC for this grid.") + end if + + files_loaded274 = .true. + end if + ! Alignment is verified above (or this rank would already have aborted), so the local + ! cell (i, j) maps to stored_values274(i, j, :) directly -- no re-derivation needed. + do f274 = 1, sys_size + q_prim_vf(f274)%sf(i, j, 0) = stored_values274(i, j, f274) + end do case (271) ! Premixed Flame Vortices Interaction @: HardcodedReadValues() x1c = 0.0027_wp diff --git a/src/common/include/ExtrusionHardcodedIC.fpp b/src/common/include/ExtrusionHardcodedIC.fpp index d6e85e2581..6683574fb9 100644 --- a/src/common/include/ExtrusionHardcodedIC.fpp +++ b/src/common/include/ExtrusionHardcodedIC.fpp @@ -50,6 +50,19 @@ character(len=20) :: file_num_str !< For storing the file number as a string integer :: ios integer :: ios2 + + ! hcid=274 (2dHardcodedIC.fpp): full 2D field from external data, no extrusion. + ! Declared here (not in Hardcoded2DVariables()) so it's visible wherever + ! HardcodedDeallocation() is called, matching the pattern of stored_values/x_coords/ + ! y_coords/files_loaded above. + real(wp), allocatable, dimension(:,:,:) :: stored_values274 + logical :: files_loaded274 = .false. + integer :: f274, ix274, iy274, unit274, ios274 + integer :: local_ix_beg274, local_iy_beg274 + character(len=300) :: fname274 + character(len=20) :: file_num_str274 + real(wp) :: dummy_x274, dummy_y274, dummy_val274, x0_274, y0_274, x_step274, y_step274 + real(wp) :: file_dx274, file_dy274, r_align274 #:enddef #:def HardcodedReadValues() @@ -169,11 +182,18 @@ select case (num_dims) case (1) idx = i + 1 + global_offset_x + ! idx must land inside the file's row range: this rank's subdomain offset + ! (global_offset_x) was derived from this rank's own grid, so a miss means the + ! IC file is misaligned/mis-sized for the run grid, not a normal boundary case. + if (idx < 1 .or. idx > xRows) & + & call s_mpi_abort("Hardcoded IC extrusion: row index out of range (IC file misaligned with the run grid)") do f = 1, sys_size q_prim_vf(f)%sf(i, 0, 0) = stored_values(idx, 1, f) end do case (2) idx = i + 1 + global_offset_x - index_x + if (idx < 1 .or. idx > xRows) & + & call s_mpi_abort("Hardcoded IC extrusion: row index out of range (IC file misaligned with the run grid)") do f = 1, sys_size - 1 jump = merge(1, 0, f >= eqn_idx%mom%end) q_prim_vf(f + jump)%sf(i, j, 0) = stored_values(idx, 1, f) @@ -182,6 +202,8 @@ case (3) idx = i + 1 + global_offset_x - index_x idy = j + 1 + global_offset_y - index_y + if (idx < 1 .or. idx > xRows .or. idy < 1 .or. idy > yRows) & + & call s_mpi_abort("Hardcoded IC extrusion: row/column index out of range (IC file misaligned with the run grid)") do f = 1, sys_size - 1 jump = merge(1, 0, f >= eqn_idx%mom%end) q_prim_vf(f + jump)%sf(i, j, k) = stored_values(idx, idy, f) @@ -201,4 +223,10 @@ end if files_loaded = .false. + + if (allocated(stored_values274)) then + @:DEALLOCATE(stored_values274) + end if + + files_loaded274 = .false. #:enddef diff --git a/src/common/m_derived_types.fpp b/src/common/m_derived_types.fpp index 45b0394679..5aadd664a0 100644 --- a/src/common/m_derived_types.fpp +++ b/src/common/m_derived_types.fpp @@ -435,6 +435,17 @@ module m_derived_types real(wp) :: zmax !< Max. boundary third coordinate direction end type integral_parameters + !> Parameters for body force with spatial support + type spbf_parameters + real(wp) :: amp + real(wp) :: x_centroid + real(wp) :: y_centroid + real(wp) :: conv_vel + real(wp) :: sigma + real(wp), dimension(8) :: freq + real(wp), dimension(8) :: phase + end type spbf_parameters + !> Acoustic source parameters type acoustic_parameters integer :: pulse !< Type of pulse diff --git a/src/simulation/m_body_forces.fpp b/src/simulation/m_body_forces.fpp index 04a83693aa..3c95195278 100644 --- a/src/simulation/m_body_forces.fpp +++ b/src/simulation/m_body_forces.fpp @@ -22,8 +22,15 @@ module m_body_forces public :: s_compute_body_forces_rhs, s_compute_synthetic_forces_rhs, s_initialize_body_forces_module, & & s_finalize_body_forces_module + integer, parameter :: spbf_num_freq = 8 + real(wp) :: spbf_amp + real(wp) :: spbf_xc + real(wp) :: spbf_yc + real(wp) :: spbf_conv_vel + real(wp) :: spbf_sigma + real(wp), allocatable, dimension(:) :: freq, phase real(wp), allocatable, dimension(:,:,:) :: rhoM - $:GPU_DECLARE(create='[rhoM]') + $:GPU_DECLARE(create='[spbf_amp, spbf_xc, spbf_yc, spbf_conv_vel, spbf_sigma, freq, phase, rhoM]') integer :: num_synthetic_wave_numbers $:GPU_DECLARE(create='[num_synthetic_wave_numbers]') @@ -60,6 +67,10 @@ contains @:ALLOCATE(rhoM(-buff_size:buff_size + m, 0:0, 0:0)) end if + if (bf_spatial_support) then + call s_initialize_body_force_with_spatial_support + end if + if (.not. synthetic_turbulence) return if (synth_n_shells <= 0) return @@ -169,6 +180,28 @@ contains end subroutine s_initialize_body_forces_module + !> Initialize a body force with spatial support presented in Wei & Freund (JFM, 2005) + impure subroutine s_initialize_body_force_with_spatial_support + + integer :: f !< frequency iterator + + spbf_amp = spatial_bf%amp + spbf_xc = spatial_bf%x_centroid + spbf_yc = spatial_bf%y_centroid + spbf_conv_vel = spatial_bf%conv_vel + spbf_sigma = spatial_bf%sigma + + @:ALLOCATE(freq(spbf_num_freq), phase(spbf_num_freq)) + @:PREFER_GPU(freq) + @:PREFER_GPU(phase) + do f = 1, spbf_num_freq + freq(f) = spatial_bf%freq(f) + phase(f) = spatial_bf%phase(f) + end do + $:GPU_UPDATE(device='[spbf_amp, spbf_xc, spbf_yc, spbf_conv_vel, spbf_sigma, freq, phase]') + + end subroutine s_initialize_body_force_with_spatial_support + !> Compute the acceleration at time t subroutine s_compute_acceleration(t) @@ -184,16 +217,68 @@ contains end subroutine s_compute_acceleration + !> Apply the body force of Wei & Freund (JFM, 2005) + subroutine s_compute_body_force_with_spatial_support(t, bounds) + + real(wp), intent(in) :: t + type(int_bounds_info), dimension(1:3), intent(in) :: bounds + real(wp) :: support !< spatial support + real(wp) :: theta_x, theta_y, pre_fac !< auxiliary variables + integer :: f !< frequency iterator + integer :: j, k, l !< standard iterators + + ! Safety check: if convective velocity is too small, skip computation + + if (abs(spbf_conv_vel) < 1.0e-12_wp) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end + spbf_source_x(j, k, l) = 0._wp + spbf_source_y(j, k, l) = 0._wp + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + return + end if + + $:GPU_PARALLEL_LOOP(private='[support, theta_x, theta_y, pre_fac, f, j, k, l]', collapse=3, copyin='[bounds, t]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end + support = exp(-spbf_sigma*((x_cc(j) - spbf_xc)**2 + (y_cc(k) - spbf_yc)**2)) + spbf_source_x(j, k, l) = 0._wp + spbf_source_y(j, k, l) = 0._wp + do f = 1, spbf_num_freq + pre_fac = (freq(f)/spbf_conv_vel) + theta_x = pre_fac*(x_cc(j) - spbf_xc - spbf_conv_vel*t) + phase(f) + theta_y = pre_fac*(y_cc(k) - spbf_yc) + phase(f) + spbf_source_x(j, k, l) = spbf_source_x(j, k, & + & l) + spbf_amp*support*(pre_fac*sin(theta_x)*cos(theta_y) - 2._wp*spbf_sigma*(y_cc(k) & + & - spbf_yc)*sin(theta_x)*sin(theta_y)) + spbf_source_y(j, k, l) = spbf_source_y(j, k, & + & l) - spbf_amp*support*(pre_fac*cos(theta_x)*sin(theta_y) - 2._wp*spbf_sigma*(x_cc(j) & + & - spbf_xc)*sin(theta_x)*sin(theta_y)) + end do + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + + end subroutine s_compute_body_force_with_spatial_support + !> Compute the mixture density at each cell center - subroutine s_compute_mixture_density(q_cons_vf) + subroutine s_compute_mixture_density(q_cons_vf, bounds) type(scalar_field), dimension(sys_size), intent(in) :: q_cons_vf - integer :: i, j, k, l + type(int_bounds_info), dimension(1:3), intent(in) :: bounds + integer :: i, j, k, l !< standard iterators - $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end rhoM(j, k, l) = 0._wp do i = 1, num_fluids rhoM(j, k, l) = rhoM(j, k, l) + q_cons_vf(eqn_idx%cont%beg + i - 1)%sf(j, k, l) @@ -206,21 +291,29 @@ contains end subroutine s_compute_mixture_density !> Compute the body force source terms for momentum and energy equations - subroutine s_compute_body_forces_rhs(q_prim_vf, q_cons_vf, rhs_vf) + subroutine s_compute_body_forces_rhs(q_prim_vf, q_cons_vf, rhs_vf, bounds) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_vf type(scalar_field), dimension(sys_size), intent(in) :: q_cons_vf type(scalar_field), dimension(sys_size), intent(inout) :: rhs_vf - integer :: i, j, k, l + type(int_bounds_info), dimension(1:3), intent(in) :: bounds + integer :: i, j, k, l !< Loop variables - call s_compute_acceleration(mytime) - call s_compute_mixture_density(q_cons_vf) + if (bf_x .or. bf_y .or. bf_z) then + call s_compute_acceleration(mytime) + end if - $:GPU_PARALLEL_LOOP(private='[i, j, k, l]', collapse=4) + if (bf_spatial_support) then + call s_compute_body_force_with_spatial_support(mytime, bounds) + end if + + call s_compute_mixture_density(q_cons_vf, bounds) + + $:GPU_PARALLEL_LOOP(private='[i, j, k, l]', collapse=4, copyin='[bounds]') do i = eqn_idx%mom%beg, eqn_idx%E - do l = 0, p - do k = 0, n - do j = 0, m + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end rhs_vf(i)%sf(j, k, l) = 0._wp end do end do @@ -228,11 +321,29 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (bf_spatial_support) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end + rhs_vf(eqn_idx%mom%beg)%sf(j, k, l) = rhs_vf(eqn_idx%mom%beg)%sf(j, k, l) + spbf_source_x(j, k, l) + rhs_vf(eqn_idx%mom%beg + 1)%sf(j, k, l) = rhs_vf(eqn_idx%mom%beg + 1)%sf(j, k, l) + spbf_source_y(j, k, l) + ! Energy work term u*f: velocity (mom/rho) dotted with the momentum source, + ! matching the bf_x/y/z convention below so the forcing is energy-consistent. + rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + (q_cons_vf(eqn_idx%mom%beg)%sf(j, k, & + & l)/rhoM(j, k, l))*spbf_source_x(j, k, l) + (q_cons_vf(eqn_idx%mom%beg + 1)%sf(j, k, l)/rhoM(j, & + & k, l))*spbf_source_y(j, k, l) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (bf_x) then ! x-direction body forces - $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end rhs_vf(eqn_idx%mom%beg)%sf(j, k, l) = rhs_vf(eqn_idx%mom%beg)%sf(j, k, l) + rhoM(j, k, l)*accel_bf(1) rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(eqn_idx%mom%beg)%sf(j, k, & & l)*accel_bf(1) @@ -243,10 +354,10 @@ contains end if if (bf_y) then ! y-direction body forces - $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end rhs_vf(eqn_idx%mom%beg + 1)%sf(j, k, l) = rhs_vf(eqn_idx%mom%beg + 1)%sf(j, k, l) + rhoM(j, k, & & l)*accel_bf(2) rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(eqn_idx%mom%beg + 1)%sf(j, k, & @@ -258,10 +369,10 @@ contains end if if (bf_z) then ! z-direction body forces - $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3, copyin='[bounds]') + do l = bounds(3)%beg, bounds(3)%end + do k = bounds(2)%beg, bounds(2)%end + do j = bounds(1)%beg, bounds(1)%end rhs_vf(eqn_idx%mom%end)%sf(j, k, l) = rhs_vf(eqn_idx%mom%end)%sf(j, k, l) + rhoM(j, k, l)*accel_bf(3) rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(eqn_idx%mom%end)%sf(j, k, & & l)*accel_bf(3) @@ -394,6 +505,10 @@ contains @:DEALLOCATE(rhoM) + if (bf_spatial_support) then + @:DEALLOCATE(freq, phase) + end if + if (num_synthetic_wave_numbers > 0) then @:DEALLOCATE(synthetic_k_x) @:DEALLOCATE(synthetic_phase) diff --git a/src/simulation/m_checker.fpp b/src/simulation/m_checker.fpp index ea2023cb68..7ebe1eed27 100644 --- a/src/simulation/m_checker.fpp +++ b/src/simulation/m_checker.fpp @@ -53,6 +53,9 @@ contains @:PROHIBIT(ib_state_wrt .and. .not. ib, "ib_state_wrt requires ib to be enabled") @:PROHIBIT(many_ib_patch_parallelism .and. .not. ib, "many_ib_patch_parallelism requires ib to be enabled") + @:PROHIBIT(bf_spatial_support .and. (n == 0 .or. p /= 0), & + & "bf_spatial_support is implemented for 2D only (it forces mom%beg and mom%beg+1)") + if (num_particle_clouds > 0) then call s_check_inputs_particle_clouds end if diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index f52d55a87b..02f7c72915 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -76,6 +76,12 @@ module m_global_parameters $:GPU_DECLARE(create='[accel_bf]') ! $:GPU_DECLARE(create='[k_x,w_x,p_x,g_x,k_y,w_y,p_y,g_y,k_z,w_z,p_z,g_z]') + !> Source fields for the spatially supported body force. `spatial_bf` and + !> `bf_spatial_support` are auto-generated in generated_decls.fpp. + real(wp), allocatable, dimension(:,:,:) :: spbf_source_x + real(wp), allocatable, dimension(:,:,:) :: spbf_source_y + $:GPU_DECLARE(create='[spbf_source_x, spbf_source_y]') + ! Synthetic turbulence (scalars auto-generated in generated_decls.fpp; their ! GPU_DECLARE lines live in m_global_parameters_common) integer, dimension(num_synth_shells_max) :: synth_n_waves_per_shell @@ -423,6 +429,17 @@ contains glb_bounds(2)%beg = dflt_real; glb_bounds(2)%end = dflt_real glb_bounds(3)%beg = dflt_real; glb_bounds(3)%end = dflt_real + bf_spatial_support = .false. + spatial_bf%amp = 0._wp + spatial_bf%x_centroid = 0._wp + spatial_bf%y_centroid = 0._wp + spatial_bf%conv_vel = 0._wp + spatial_bf%sigma = 0._wp + do i = 1, 8 + spatial_bf%freq(i) = 0._wp + spatial_bf%phase(i) = 0._wp + end do + ! Fluids physical parameters (sim-specific; Re(:) and G=0._wp differ from post) do i = 1, num_fluids_max fluid_pp(i)%gamma = dflt_real diff --git a/src/simulation/m_mpi_proxy.fpp b/src/simulation/m_mpi_proxy.fpp index 80d5908911..7300ef33dc 100644 --- a/src/simulation/m_mpi_proxy.fpp +++ b/src/simulation/m_mpi_proxy.fpp @@ -236,6 +236,14 @@ contains #:endfor end do + ! manual: spatial-support body-force derived-type members (the bf_spatial_support toggle is broadcast by + ! generated_bcast.fpp) + #:for VAR in ['amp','x_centroid','y_centroid','sigma','conv_vel'] + call MPI_BCAST(spatial_bf%${VAR}$, 1, mpi_p, 0, MPI_COMM_WORLD, ierr) + #:endfor + call MPI_BCAST(spatial_bf%freq, 8, mpi_p, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST(spatial_bf%phase, 8, mpi_p, 0, MPI_COMM_WORLD, ierr) + ! manual: synthetic turbulence namelist arrays (registered as indexed ! variants only; scalars are broadcast by generated_bcast.fpp) call MPI_BCAST(synth_n_waves_per_shell, num_synth_shells_max, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 8176f7b838..219228d961 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -460,6 +460,31 @@ contains call s_initialize_pressure_relaxation_module + ! Spatial body force source arrays - sized to include ghost cells so the + ! same indexing as q_*_vf is valid; iteration is restricted to interior + ! cells via the `bounds` argument in m_body_forces. Only allocated when the + ! feature is active (the write/read sites are likewise guarded). + if (bf_spatial_support) then + if (n > 0) then + if (p > 0) then + @:ALLOCATE(spbf_source_x(-buff_size:buff_size + m, -buff_size:buff_size + n, -buff_size:buff_size + p)) + @:ALLOCATE(spbf_source_y(-buff_size:buff_size + m, -buff_size:buff_size + n, -buff_size:buff_size + p)) + else + @:ALLOCATE(spbf_source_x(-buff_size:buff_size + m, -buff_size:buff_size + n, 0:0)) + @:ALLOCATE(spbf_source_y(-buff_size:buff_size + m, -buff_size:buff_size + n, 0:0)) + end if + else + @:ALLOCATE(spbf_source_x(-buff_size:buff_size + m, 0:0, 0:0)) + @:ALLOCATE(spbf_source_y(-buff_size:buff_size + m, 0:0, 0:0)) + end if + @:PREFER_GPU(spbf_source_x) + @:PREFER_GPU(spbf_source_y) + + spbf_source_x = 0._wp + spbf_source_y = 0._wp + $:GPU_UPDATE(device='[spbf_source_x, spbf_source_y]') + end if + end subroutine s_initialize_rhs_module !> Compute the right-hand side of the semi-discrete governing equations for a single time stage @@ -1856,6 +1881,10 @@ contains @:DEALLOCATE(mom_sp, mom_3d) end if + if (bf_spatial_support) then + @:DEALLOCATE(spbf_source_x, spbf_source_y) + end if + end subroutine s_finalize_rhs_module end module m_rhs diff --git a/src/simulation/m_start_up.fpp b/src/simulation/m_start_up.fpp index 428678d372..a82cdf7f60 100644 --- a/src/simulation/m_start_up.fpp +++ b/src/simulation/m_start_up.fpp @@ -105,7 +105,7 @@ contains close (1) - if ((bf_x) .or. (bf_y) .or. (bf_z)) then + if ((bf_x) .or. (bf_y) .or. (bf_z) .or. (bf_spatial_support)) then bodyForces = .true. end if diff --git a/src/simulation/m_time_steppers.fpp b/src/simulation/m_time_steppers.fpp index d7cb22ce59..cc0c71a66c 100644 --- a/src/simulation/m_time_steppers.fpp +++ b/src/simulation/m_time_steppers.fpp @@ -728,7 +728,7 @@ contains integer :: i, j, k, l call nvtxStartRange("RHS-BODYFORCES") - call s_compute_body_forces_rhs(q_prim_vf_in, q_cons_vf, rhs_vf_in) + call s_compute_body_forces_rhs(q_prim_vf_in, q_cons_vf, rhs_vf_in, idwint) $:GPU_PARALLEL_LOOP(collapse=4) do i = eqn_idx%mom%beg, eqn_idx%E diff --git a/tests/56F8C4BC/golden-metadata.txt b/tests/56F8C4BC/golden-metadata.txt new file mode 100644 index 0000000000..4007af3610 --- /dev/null +++ b/tests/56F8C4BC/golden-metadata.txt @@ -0,0 +1,120 @@ +This file was created on 2026-07-19 07:39:44.652873. + +mfc.sh: + + Invocation: test --generate --only 56F8C4BC -j 8 + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 9882ca295437c108d846b85ad37824c8d4a91574 on spatial-bf-and-mixing-layer (dirty) + +pre_process: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /private/tmp/claude-501/-Users-spencer-Downloads/1e9bae26-dc45-475b-8547-9f2a4cf8bdb8/scratchpad/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /private/tmp/claude-501/-Users-spencer-Downloads/1e9bae26-dc45-475b-8547-9f2a4cf8bdb8/scratchpad/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /private/tmp/claude-501/-Users-spencer-Downloads/1e9bae26-dc45-475b-8547-9f2a4cf8bdb8/scratchpad/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From sysctl -a + machdep.cpu.cores_per_package: 18 + machdep.cpu.core_count: 18 + machdep.cpu.logical_per_package: 18 + machdep.cpu.thread_count: 18 + machdep.cpu.brand_string: Apple M5 Pro + diff --git a/tests/56F8C4BC/golden.txt b/tests/56F8C4BC/golden.txt new file mode 100644 index 0000000000..0a8bc255ad --- /dev/null +++ b/tests/56F8C4BC/golden.txt @@ -0,0 +1,30 @@ +D/cons.1.00.000000.dat 0.08189392763801 0.08189392763801 0.08189392763809 0.08189392765024 0.08189392945271 0.08189419696246 0.0819338963523 0.08776958940775 0.44520032264742 0.70019251314852 0.70316196437627 0.70318207324751 0.70318220874463 0.7031822096576 0.70318220966375 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.70318220966379 0.08189392763801 0.08189392763801 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mixed=No & fastmath=No + Git: e7bcfbe5fa66cc6d56f087d577fe10f95876b59a on pr1657-fixes (dirty) + +pre_process: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/spencer/Downloads/mfc-pr1657-fixes/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/spencer/Downloads/mfc-pr1657-fixes/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v4.3.3 on shb-m5p.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/spencer/Downloads/mfc-pr1657-fixes/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From sysctl -a + machdep.cpu.cores_per_package: 18 + machdep.cpu.core_count: 18 + machdep.cpu.logical_per_package: 18 + 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1.0 1.0 1.0 1.0 1.0 1.0 \ No newline at end of file diff --git a/tests/C4EB58A8/golden-metadata.txt b/tests/C4EB58A8/golden-metadata.txt new file mode 100644 index 0000000000..00da50aff6 --- /dev/null +++ b/tests/C4EB58A8/golden-metadata.txt @@ -0,0 +1,192 @@ +This file was created on 2026-07-17 01:25:13.988812. + +mfc.sh: + + Invocation: test --generate --only C4EB58A8 -j 4 + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 156287c986155e0d3d138948d6b411ac89cff96c on master (dirty) + +post_process: + + CMake Configuration: + + CMake v3.28.3 on vm + + C : GNU v13.3.0 (/usr/bin/cc) + Fortran : GNU v13.3.0 (/usr/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/user/repo/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /usr/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v3.28.3 on vm + + C : GNU v13.3.0 (/usr/bin/cc) + Fortran : GNU v13.3.0 (/usr/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/user/repo/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /usr/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v3.28.3 on vm + + C : GNU v13.3.0 (/usr/bin/cc) + Fortran : GNU v13.3.0 (/usr/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/user/repo/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /usr/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v3.28.3 on vm + + C : GNU v13.3.0 (/usr/bin/cc) + Fortran : GNU v13.3.0 (/usr/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/user/repo/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /usr/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: 46 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 4 + On-line CPU(s) list: 0-3 + Vendor ID: GenuineIntel + Model name: Intel(R) Xeon(R) Processor @ 2.80GHz + CPU family: 6 + Model: 85 + Thread(s) per core: 1 + Core(s) per socket: 4 + Socket(s): 1 + Stepping: 7 + BogoMIPS: 5600.37 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid tsc_known_freq pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch cpuid_fault ssbd ibrs ibpb stibp ibrs_enhanced fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm avx512f avx512dq rdseed adx smap clflushopt clwb avx512cd avx512bw avx512vl xsaveopt xsavec xgetbv1 xsaves arat umip avx512_vnni md_clear arch_capabilities + Hypervisor vendor: KVM + Virtualization type: full + L1d cache: 128 KiB (4 instances) + L1i cache: 128 KiB (4 instances) + L2 cache: 4 MiB (4 instances) + L3 cache: 33 MiB (1 instance) + NUMA node(s): 1 + NUMA node0 CPU(s): 0-3 + Vulnerability Gather data sampling: Not affected + Vulnerability Ghostwrite: Not affected + Vulnerability Indirect target selection: Mitigation; Aligned branch/return thunks + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Vulnerable: Clear CPU buffers attempted, no microcode; SMT Host state unknown + Vulnerability Old microcode: Not affected + Vulnerability Reg file data sampling: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS + Vulnerability Spec rstack overflow: Not affected + 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; Enhanced / Automatic IBRS; IBPB conditional; PBRSB-eIBRS SW sequence; BHI Vulnerable + Vulnerability Srbds: Not affected + Vulnerability Tsa: Not affected + Vulnerability Tsx async abort: Vulnerable: Clear CPU buffers attempted, no microcode; SMT Host state unknown + Vulnerability Vmscape: Not affected + diff --git a/tests/C4EB58A8/golden.txt b/tests/C4EB58A8/golden.txt new file mode 100644 index 0000000000..675d8732b6 --- /dev/null +++ b/tests/C4EB58A8/golden.txt @@ -0,0 +1,30 @@ +D/cons.1.00.000000.dat 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 0.08189392763801 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0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 \ No newline at end of file diff --git a/toolchain/bootstrap/modules.sh b/toolchain/bootstrap/modules.sh index 391bea9f9b..d68811b2fc 100644 --- a/toolchain/bootstrap/modules.sh +++ b/toolchain/bootstrap/modules.sh @@ -13,6 +13,7 @@ show_help() { echo " Bridges2 (b) | Expanse (e) | Delta (d) | DeltaAI (dai)" echo " Phoenix (p) | Richardson (r) | Oscar (o)" echo " Carpenter Cray (cc) | Carpenter GNU (c) | Nautilus (n)" + echo " Isaac (i)" echo " -m, --mode MODE Configures into MODE." echo " Options: gpu (g) | cpu (c)" echo "" @@ -46,11 +47,12 @@ if [ -v $u_c ]; then log "$R""Caltech$W: Richardson (r)" log "$BR""Brown$W: Oscar (o)" log "$BR""Purdue$W: Anvil (pa)" + log "$OR""Tennessee$W: Isaac (i)" log "$B""DoD$W: Carpenter Cray (cc) | Carpenter GNU (c) | Nautilus (n)" log "$OR""Florida$W: HiPerGator (h)" log "$C""WPI $W: Turing (t)" log "$R""AMD$W: HPCFund (amdfund)" - log_n "($G""a$W/$G""f$W/$G""s$W/$G""w$W/$B""tuo$W/$C""b$W/$C""e$CR/$C""d/$C""dai$CR/$Y""p$CR/$R""r$CR/$B""cc$CR/$B""c$CR/$B""n$CR/$BR""o$CR/$BR""pa"$CR"/$OR""h"$CR/$C""t""$CR"): " + log_n "(${G}a${W}/${G}f${W}/${G}s${W}/${G}w${W}/${B}tuo${W}/${C}b${W}/${C}e${CR}/${C}d/${C}dai${CR}/${Y}p${CR}/${R}r${CR}/${B}cc${CR}/${B}c${CR}/${B}n${CR}/${BR}o${CR}/${BR}pa${CR}/${OR}i${CR}/${OR}h${CR}/${C}t${CR}/${R}amdfund${CR}): " read u_c log fi diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index b2514f0ce7..038ba9449c 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -797,6 +797,14 @@ def _load(): _r("normFac", REAL) _r("interface_file", STR) + # Body force with spatial support (Wei & Freund, JFM 2005) + _r("bf_spatial_support", LOG) + for a in ["amp", "x_centroid", "y_centroid", "conv_vel", "sigma"]: + _r(f"spatial_bf%{a}", REAL) + for j in range(1, 9): + _r(f"spatial_bf%freq({j})", REAL) + _r(f"spatial_bf%phase({j})", REAL) + # Synthetic turbulence forcing _r("synthetic_turbulence", LOG, {"synthetic_turbulence"}) _r("synth_seed", INT, {"synthetic_turbulence"}) @@ -1183,6 +1191,7 @@ def _init_registry(): "lag_params": ("type(bubbles_lagrange_parameters)", None, True, "Lagrange bubbles' parameters"), "particle_cloud": ("type(particle_cloud_parameters)", "num_particle_clouds_max", False, "Particle bed specifications"), "simplex_params": ("type(simplex_noise_params)", None, False, None), + "spatial_bf": ("type(spbf_parameters)", None, True, "Parameters for spatially supported body force (Wei & Freund, JFM 2005)"), } @@ -1313,6 +1322,8 @@ def _nv(targets: set, *names: str) -> None: "bf_x", "bf_y", "bf_z", + "bf_spatial_support", + "spatial_bf", "k_x", "k_y", "k_z", diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index addcdf5432..bc75e8196a 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -235,6 +235,14 @@ "p_x": "Body force phase in x-direction", "p_y": "Body force phase in y-direction", "p_z": "Body force phase in z-direction", + "bf_spatial_support": "Enable spatially supported body force (Wei & Freund, JFM 2005)", + "spatial_bf%amp": "Spatially supported body force amplitude", + "spatial_bf%x_centroid": "Streamwise center of the spatial forcing envelope", + "spatial_bf%y_centroid": "Cross-stream center of the spatial forcing envelope", + "spatial_bf%conv_vel": "Convective velocity advecting the streamwise forcing (conv_vel*t)", + "spatial_bf%sigma": "Gaussian envelope coefficient in exp(-sigma*r^2) of the spatial forcing (larger = narrower)", + "spatial_bf%freq": "Spatial forcing frequency ladder (per mode, 1:8)", + "spatial_bf%phase": "Spatial forcing phase offsets (per mode, 1:8)", # Synthetic turbulence "synthetic_turbulence": "Enable synthetic turbulence forcing", "synth_seed": "Random seed for wave vector generation", diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index f2912248d8..ddf3fbb697 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -1334,6 +1334,28 @@ def alter_body_forces(dimInfo): if ndims == 3: stack.pop() + # Spatially supported body force (Wei & Freund, JFM 2005) in isolation: no + # bf_x/y/z, no chemistry, so this golden pins the forcing kernel (momentum + # sources + u*f energy work term) at the default 1e-12 tolerance. The only + # other coverage (Spatial Reacting Mixing Layer) entangles it with stiff + # chemistry at 1e-6. 2D-only by construction (m_checker rejects 1D/3D). + if ndims == 2: + stack.push( + "SpatialBodyforces", + { + "bf_spatial_support": "T", + "spatial_bf%amp": 1.0, + "spatial_bf%x_centroid": 0.5, + "spatial_bf%y_centroid": 0.5, + "spatial_bf%conv_vel": 1.0, + "spatial_bf%sigma": 100.0, + **{f"spatial_bf%freq({i})": 2.0 * i for i in range(1, 9)}, + **{f"spatial_bf%phase({i})": 0.3 * i for i in range(1, 9)}, + }, + ) + cases.append(define_case_d(stack, "", {})) + stack.pop() + def alter_synthetic_turbulence(dimInfo): # 3-D solenoidal synthetic-turbulence forcing (m_body_forces): a quiescent, # triply-periodic single-fluid box driven by a deterministic (compiler-independent) @@ -1945,6 +1967,10 @@ def foreach_example(): "2D_bubbly_steady_shock", "2D_advection", "2D_hardcoded_ic", + # File-based IC (hcid=273/274) sized to the full grid; the Example + # suite's m/n cap breaks it. Covered by the Chemistry golden tests. + "2D_reacting_mixing_layer", + "2D_spatial_reacting_mixing_layer", "2D_ibm_multiphase", "2D_acoustic_broadband", "1D_inert_shocktube", @@ -2090,6 +2116,33 @@ def chemistry_cases(): # once goldens are regenerated per-backend or the tolerance model gains backend awareness. # cases.append(define_case_f("1D -> Chemistry -> Flamelet", "examples/1D_flamelet/case.py", mods={"t_step_stop": 1, "t_step_save": 1}, override_tol=10 ** (-10))) + # Both reacting mixing-layer goldens drift across compiler/arch: on the temporal + # case, a GCC-15 arm64 build (the macOS CI lane's architecture) diverges from the + # GNU-13-Linux golden by up to 6.65e-8 (rel) on a momentum component after 50 stiff + # chemistry steps, so the 1e-12 default is not portable. 1e-6 clears that with margin + # (and headroom for the other compiler lanes) while still catching real regressions, + # which shift these fields by far more. The spatial case adds bf_spatial_support's + # Fourier forcing but stays in the same band on this short run. + cases.append( + define_case_f( + "2D -> Chemistry -> Reacting Mixing Layer", + "examples/2D_reacting_mixing_layer/case.py", + ["--scale", "0.1"], # cold (non-reacting) profile by default; see case.py + mods=common_mods, + override_tol=10 ** (-6), + ) + ) + + cases.append( + define_case_f( + "2D -> Chemistry -> Spatial Reacting Mixing Layer", + "examples/2D_spatial_reacting_mixing_layer/case.py", + ["--scale", "0.1"], # cold (non-reacting) profile by default; see case.py + mods=common_mods, + override_tol=10 ** (-6), + ) + ) + stack.push( "1D -> Chemistry -> Dual Isothermal Wall Gradient", { diff --git a/toolchain/modules b/toolchain/modules index 2c90586171..168cb37444 100644 --- a/toolchain/modules +++ b/toolchain/modules @@ -123,6 +123,10 @@ h-gpu CXX=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/mpi/bin/mpicxx h-gpu FC=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/mpi/bin/mpifort h-gpu NVCOMPILER_COMM_LIBS_HOME=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/12.9 +i Tennessee Isaac +i-all gcc/13.4.0 openmpi/4.1.8-gcc13 Python/3.9.10-gcc +i-all CC=mpicc CXX=mpicxx FC=mpif90 + t WPI Turing t-all slurm t-cpu gcc/12.1.0/i6yk33f openmpi/4.1.3/ebae7zc python/3.13.5/6anz4qy diff --git a/toolchain/pyproject.toml b/toolchain/pyproject.toml index 5187a53a03..53ec949a15 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -34,7 +34,9 @@ dependencies = [ # Chemistry "cantera>=3.1.0", - "pyrometheus == 1.1.1", + "pyrometheus == 1.1.1", # ==1.1.1 for get_creation_destruction_rates; also provides pyrometheus.flamelets (mixing-layer examples) + "jax", # flamelet IC solve in the reacting mixing-layer examples (via pyrometheus.flamelets) + "scipy", # flamelet IC interpolation (scipy.interpolate) in the reacting mixing-layer examples # Frontier Profiling "astunparse==1.6.2", diff --git a/toolchain/templates/isaac.mako b/toolchain/templates/isaac.mako new file mode 100644 index 0000000000..c4d0e52650 --- /dev/null +++ b/toolchain/templates/isaac.mako @@ -0,0 +1,50 @@ +#!/usr/bin/env bash + +<%namespace name="helpers" file="helpers.mako"/> + +% if engine == 'batch': +#SBATCH --nodes=${nodes} +#SBATCH --ntasks-per-node=${tasks_per_node} +#SBATCH --cpus-per-task=1 +#SBATCH --job-name="${name}" +#SBATCH --time=${walltime} +% if partition: +#SBATCH --partition=${partition} +% endif +% if account: +#SBATCH --account="${account}" +% endif +#SBATCH --output="${name}.out" +#SBATCH --error="${name}.err" +#SBATCH --export=ALL +% if email: +#SBATCH --mail-user=${email} +#SBATCH --mail-type="BEGIN, END, FAIL" +% endif +% endif + +${helpers.template_prologue()} + +ok ":) Loading modules:\n" +cd "${MFC_ROOT_DIR}" +. ./mfc.sh load -c i -m c +cd - > /dev/null +echo + +% for target in targets: + ${helpers.run_prologue(target)} + + % if not mpi: + (set -x; ${profiler} "${target.get_install_binpath(case)}") + % else: + (set -x; ${profiler} \ + srun --nodes=${nodes} --ntasks-per-node=${tasks_per_node} \ + "${target.get_install_binpath(case)}") + % endif + + ${helpers.run_epilogue(target)} + + echo +% endfor + +${helpers.template_epilogue()}