From bcc087e4c7bd98fe656b979ecb7bad7cf24fff93 Mon Sep 17 00:00:00 2001 From: Esteban Cisneros Date: Sat, 18 Jul 2026 04:34:23 +0000 Subject: [PATCH 01/13] Add spatially supported body force (Wei & Freund, JFM 2005) Adds bf_spatial_support / spatial_bf%{amp,x_centroid,y_centroid, conv_vel,sigma,freq(1:8),phase(1:8)}, an alternative body force that seeds a downstream instability at a fixed streamwise location with a ladder of forcing frequencies, rather than forcing the whole domain uniformly like the existing k/w/p/g body force. Advects with the mean flow along x (MFC's streamwise direction by convention for this forcing) via a conv_vel*t term; the cross-stream (y) component does not advect. --- src/common/m_derived_types.fpp | 11 ++ src/simulation/m_body_forces.fpp | 164 +++++++++++++++++++++---- src/simulation/m_global_parameters.fpp | 17 +++ src/simulation/m_mpi_proxy.fpp | 7 ++ src/simulation/m_rhs.fpp | 24 ++++ src/simulation/m_time_steppers.fpp | 2 +- toolchain/mfc/params/definitions.py | 11 ++ toolchain/mfc/params/descriptions.py | 1 + 8 files changed, 209 insertions(+), 28 deletions(-) diff --git a/src/common/m_derived_types.fpp b/src/common/m_derived_types.fpp index 1e7f708515..dd5293b57b 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..3ae0359327 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]') + 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*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*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 +321,24 @@ 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) + 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 +349,10 @@ 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 +364,10 @@ 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 +500,10 @@ 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_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index b8c95ade36..8a4b071599 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 + $:GPU_DECLARE(create='[spbf_source_x, spbf_source_y]') + ! Synthetic turbulence (scalars auto-generated in generated_decls.fpp; their ! GPU_DECLARE lines live in m_global_parameters_common) integer, dimension(num_synth_shells_max) :: synth_n_waves_per_shell @@ -419,6 +425,17 @@ contains glb_bounds(2)%beg = dflt_real; glb_bounds(2)%end = dflt_real glb_bounds(3)%beg = dflt_real; glb_bounds(3)%end = dflt_real + bf_spatial_support = .false. + spatial_bf%amp = 0._wp + spatial_bf%x_centroid = 0._wp + spatial_bf%y_centroid = 0._wp + spatial_bf%conv_vel = 0._wp + spatial_bf%sigma = 0._wp + do i = 1, 8 + spatial_bf%freq(i) = 0._wp + spatial_bf%phase(i) = 0._wp + end do + ! Fluids physical parameters (sim-specific; Re(:) and G=0._wp differ from post) do i = 1, num_fluids_max fluid_pp(i)%gamma = dflt_real diff --git a/src/simulation/m_mpi_proxy.fpp b/src/simulation/m_mpi_proxy.fpp index 80d5908911..fd52ea056e 100644 --- a/src/simulation/m_mpi_proxy.fpp +++ b/src/simulation/m_mpi_proxy.fpp @@ -236,6 +236,13 @@ contains #:endfor end do + ! manual: spatial-support body-force derived-type members (scalars are broadcast by generated_bcast.fpp) + #:for VAR in ['amp','x_centroid','y_centroid','sigma','conv_vel'] + call MPI_BCAST(spatial_bf%${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 ea36e0c557..d7ab34a623 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -460,6 +460,28 @@ 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. + 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 subroutine s_initialize_rhs_module !> Compute the right-hand side of the semi-discrete governing equations for a single time stage @@ -1854,6 +1876,8 @@ contains @:DEALLOCATE(mom_sp, mom_3d) end if + @:DEALLOCATE(spbf_source_x, spbf_source_y) + end subroutine s_finalize_rhs_module end module m_rhs diff --git a/src/simulation/m_time_steppers.fpp b/src/simulation/m_time_steppers.fpp index 2ec57254f4..a5197d8318 100644 --- a/src/simulation/m_time_steppers.fpp +++ b/src/simulation/m_time_steppers.fpp @@ -719,7 +719,7 @@ 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/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index ed6eef5cd6..57190bb29c 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..317acdfbe6 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -235,6 +235,7 @@ "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)", # Synthetic turbulence "synthetic_turbulence": "Enable synthetic turbulence forcing", "synth_seed": "Random seed for wave vector generation", From 623336fdb7647a52b96a8cb501f8ccee7f3d3c8d Mon Sep 17 00:00:00 2001 From: Esteban Cisneros Date: Sat, 18 Jul 2026 04:34:56 +0000 Subject: [PATCH 02/13] Add reacting mixing-layer examples (temporal and spatial) Adds two hardcoded-IC patches for loading externally-computed profiles that the existing extrusion patches (hcid=170/270/370) can't represent: - hcid=273: like hcid=270's 1D-to-2D extrusion, but also carries a nonzero mean velocity along the extruded axis (needed for a temporally-evolving mixing layer's mean shear, which hcid=270 always zeros). - hcid=274: a full (x, y) field with no extrusion axis at all, for cases like a spatially-evolving mixing layer where the profile varies along both directions and no single axis is homogeneous. examples/2D_reacting_mixing_layer (hcid=273) and examples/2D_spatial_reacting_mixing_layer (hcid=274) generate their initial conditions inline in case.py from a 1-D flamelet solve (Cantera + Pyrometheus), and the spatial example combines this with bf_spatial_support to seed a downstream instability on a reacting H2/air mixing layer. Both are registered as golden-file regression tests. --- .typos.toml | 1 + docs/documentation/case.md | 28 +- examples/2D_reacting_mixing_layer/case.py | 140 +++++ .../2D_reacting_mixing_layer/flamelet_ic.py | 458 ++++++++++++++++ .../2D_spatial_reacting_mixing_layer/case.py | 187 +++++++ .../flamelet_ic.py | 489 ++++++++++++++++++ src/common/include/2dHardcodedIC.fpp | 52 ++ src/common/include/ExtrusionHardcodedIC.fpp | 24 + tests/56F8C4BC/golden-metadata.txt | 192 +++++++ tests/56F8C4BC/golden.txt | 30 ++ tests/C4EB58A8/golden-metadata.txt | 192 +++++++ tests/C4EB58A8/golden.txt | 30 ++ toolchain/mfc/test/cases.py | 18 + toolchain/pyproject.toml | 3 +- 14 files changed, 1835 insertions(+), 9 deletions(-) create mode 100644 examples/2D_reacting_mixing_layer/case.py create mode 100644 examples/2D_reacting_mixing_layer/flamelet_ic.py create mode 100644 examples/2D_spatial_reacting_mixing_layer/case.py create mode 100644 examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py create mode 100644 tests/56F8C4BC/golden-metadata.txt create mode 100644 tests/56F8C4BC/golden.txt create mode 100644 tests/C4EB58A8/golden-metadata.txt create mode 100644 tests/C4EB58A8/golden.txt 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 9c2b910cd7..d46ee10068 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -271,6 +271,17 @@ 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 + mean streamwise velocity 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. 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 +1066,14 @@ 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,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 | +| `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 +1081,8 @@ 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)`. + ### 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..246ac390fe --- /dev/null +++ b/examples/2D_reacting_mixing_layer/case.py @@ -0,0 +1,140 @@ +#!/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") +if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(cross_coord)): + 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, + ) + +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..67392a2910 --- /dev/null +++ b/examples/2D_reacting_mixing_layer/flamelet_ic.py @@ -0,0 +1,458 @@ +"""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 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): + """True only if IC/ has prim.1..dat with exactly the current grid's expected + line count. 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.""" + 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: + return sum(1 for _ in fh) == expected_lines + + +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)) + + 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..600dacb2ff --- /dev/null +++ b/examples/2D_spatial_reacting_mixing_layer/case.py @@ -0,0 +1,187 @@ +#!/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") +if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(stream_coord) * len(cross_coord)): + 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, + ) + +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..d39eed2280 --- /dev/null +++ b/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py @@ -0,0 +1,489 @@ +"""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 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): + """True only if IC/ has prim.1..dat with exactly the current grid's expected + line count. 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.""" + 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: + return sum(1 for _ in fh) == expected_lines + + +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)) + + 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..d0a9ee0532 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -285,6 +285,58 @@ 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. + if (.not. files_loaded274) then + @:ALLOCATE(stored_values274(0:m_glb, 0:n_glb, 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, stored_values274(ix274, iy274, f274) + if (ios274 /= 0) call s_mpi_abort("Error reading file: " // trim(fname274)) + if (f274 == 1 .and. ix274 == 0 .and. iy274 == 0) then + x0_274 = dummy_x274 + y0_274 = dummy_y274 + end if + end do + end do + close (unit274) + end do + files_loaded274 = .true. + end if + + x_step274 = x_cc(1) - x_cc(0) + y_step274 = y_cc(1) - y_cc(0) + ix_idx274 = max(0, min(nint((x_cc(i) - x0_274)/x_step274), m_glb)) + iy_idx274 = max(0, min(nint((y_cc(j) - y0_274)/y_step274), n_glb)) + do f274 = 1, sys_size + q_prim_vf(f274)%sf(i, j, 0) = stored_values274(ix_idx274, iy_idx274, 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..ef83f05546 100644 --- a/src/common/include/ExtrusionHardcodedIC.fpp +++ b/src/common/include/ExtrusionHardcodedIC.fpp @@ -50,6 +50,17 @@ 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, ix_idx274, iy_idx274 + character(len=300) :: fname274 + character(len=20) :: file_num_str274 + real(wp) :: dummy_x274, dummy_y274, x0_274, y0_274, x_step274, y_step274 #:enddef #:def HardcodedReadValues() @@ -169,11 +180,15 @@ select case (num_dims) case (1) idx = i + 1 + global_offset_x + ! Clamp to valid range to handle boundary/ghost cells + idx = max(1, min(idx, xRows)) 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 + ! Clamp to valid range to handle boundary/ghost cells + idx = max(1, min(idx, xRows)) 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 +197,9 @@ case (3) idx = i + 1 + global_offset_x - index_x idy = j + 1 + global_offset_y - index_y + ! Clamp to valid range to handle boundary/ghost cells + idx = max(1, min(idx, xRows)) + idy = max(1, min(idy, yRows)) 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 +219,10 @@ end if files_loaded = .false. + + if (allocated(stored_values274)) then + @:DEALLOCATE(stored_values274) + end if + + files_loaded274 = .false. #:enddef diff --git a/tests/56F8C4BC/golden-metadata.txt b/tests/56F8C4BC/golden-metadata.txt new file mode 100644 index 0000000000..38dcbbaf71 --- /dev/null +++ b/tests/56F8C4BC/golden-metadata.txt @@ -0,0 +1,192 @@ +This file was created on 2026-07-18 03:39:13.928971. + +mfc.sh: + + Invocation: test --generate --only 56F8C4BC + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 596993066228da98d8ebdc3c88f4d236d19e65e7 on add-2d-reacting-mixing-layer (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 : + CXX : + FC : + 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 : + CXX : + FC : + 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 : + CXX : + FC : + 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 : + CXX : + FC : + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 52 bits physical, 57 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 @ 2.10GHz + CPU family: 6 + Model: 207 + Thread(s) per core: 1 + Core(s) per socket: 4 + Socket(s): 1 + Stepping: 2 + BogoMIPS: 4200.00 + 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 avx512ifma clflushopt clwb avx512cd sha_ni avx512bw avx512vl xsaveopt xsavec xgetbv1 xsaves avx_vnni avx512_bf16 wbnoinvd arat avx512vbmi umip avx512_vbmi2 gfni vaes vpclmulqdq avx512_vnni avx512_bitalg avx512_vpopcntdq rdpid cldemote movdiri movdir64b fsrm md_clear serialize tsxldtrk amx_bf16 avx512_fp16 amx_tile amx_int8 arch_capabilities + Hypervisor vendor: KVM + Virtualization type: full + L1d cache: 192 KiB (4 instances) + L1i cache: 128 KiB (4 instances) + L2 cache: 8 MiB (4 instances) + L3 cache: 260 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: Not affected + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Not affected + Vulnerability Old microcode: Not affected + Vulnerability Reg file data sampling: Not affected + Vulnerability Retbleed: Not affected + 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: Not affected + Vulnerability Vmscape: Not affected + diff --git a/tests/56F8C4BC/golden.txt b/tests/56F8C4BC/golden.txt new file mode 100644 index 0000000000..ee551a347f --- /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 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/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 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"examples/2D_reacting_mixing_layer/case.py", + ["--scale", "0.1"], # cold (non-reacting) profile by default; see case.py + mods=common_mods, + ) + ) + + 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, + ) + ) + stack.push( "1D -> Chemistry -> Dual Isothermal Wall Gradient", { diff --git a/toolchain/pyproject.toml b/toolchain/pyproject.toml index 6699f80126..421483dc4f 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -34,8 +34,7 @@ dependencies = [ # Chemistry "cantera>=3.1.0", - #"pyrometheus == 1.0.5", - "pyrometheus @ git+https://github.com/pyrometheus/pyrometheus.git", + "pyrometheus>=1.1.0", # 1.1.0 adds pyrometheus.flamelets, used by 2D_reacting_mixing_layer # Frontier Profiling "astunparse==1.6.2", From 0ee1fd45d8c9e40d08825035aa9c3e796165ea40 Mon Sep 17 00:00:00 2001 From: Esteban Cisneros Date: Sat, 18 Jul 2026 04:35:19 +0000 Subject: [PATCH 03/13] Add UTK Isaac cluster support Batch template (toolchain/templates/isaac.mako) and module/environment registration (toolchain/modules, toolchain/bootstrap/modules.sh) for the University of Tennessee Knoxville's Isaac cluster, following the existing per-cluster pattern used by the other supported systems. --- toolchain/bootstrap/modules.sh | 4 ++- toolchain/modules | 4 +++ toolchain/templates/isaac.mako | 55 ++++++++++++++++++++++++++++++++++ 3 files changed, 62 insertions(+), 1 deletion(-) create mode 100644 toolchain/templates/isaac.mako 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${CR}): " read u_c log fi diff --git a/toolchain/modules b/toolchain/modules index 2c90586171..168cb37444 100644 --- a/toolchain/modules +++ b/toolchain/modules @@ -123,6 +123,10 @@ h-gpu CXX=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/mpi/bin/mpicxx h-gpu FC=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/mpi/bin/mpifort h-gpu NVCOMPILER_COMM_LIBS_HOME=/apps/compilers/nvhpc/25.9/Linux_x86_64/25.9/comm_libs/12.9 +i Tennessee Isaac +i-all gcc/13.4.0 openmpi/4.1.8-gcc13 Python/3.9.10-gcc +i-all CC=mpicc CXX=mpicxx FC=mpif90 + t WPI Turing t-all slurm t-cpu gcc/12.1.0/i6yk33f openmpi/4.1.3/ebae7zc python/3.13.5/6anz4qy diff --git a/toolchain/templates/isaac.mako b/toolchain/templates/isaac.mako new file mode 100644 index 0000000000..8f4f4fd7a8 --- /dev/null +++ b/toolchain/templates/isaac.mako @@ -0,0 +1,55 @@ +#!/usr/bin/env bash + +<%namespace name="helpers" file="helpers.mako"/> + +% if engine == 'batch': +#SBATCH --nodes=${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="${account}" +% endif +% if gpu_enabled: +#SBATCH --gpu-bind=verbose,closest +#SBATCH --gres=gpu:v100-16:${tasks_per_node} +% 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}" +source ~/.bashrc +. ./mfc.sh load -c i -m ${'g' if gpu_enabled else '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()} From d0711ad5b8d6e349146a1dfffee033481988a478 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sat, 18 Jul 2026 09:07:56 -0400 Subject: [PATCH 04/13] test: skip mixing-layer examples from Example smoke suite hcid=273/274 read an external IC file sized to the full (m_glb+1)*(n_glb+1) grid, but the Example suite caps m/n to ~25x25 after case.py writes that file, so the grid and IC file disagree (hcid=274 reads a wrong partial slice -> VCFL=Inf abort). Same file-IC-vs-grid-cap issue 2D_hardcoded_ic is skipped for. Coverage remains via the explicit Chemistry golden tests. --- toolchain/mfc/test/cases.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 7af2760a31..8286e1ff8d 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -1945,6 +1945,10 @@ 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", From 531bd03ecef605a115c725335cbf5a18a03af522 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sat, 18 Jul 2026 09:27:07 -0400 Subject: [PATCH 05/13] test: drop spatial reacting mixing layer golden test Its bf_spatial_support Fourier-mode forcing amplifies roundoff past a portable single-golden tolerance across the compiler/arch lane matrix (the temporal case holds 1e-12 everywhere and keeps flamelet-IC + chemistry coverage). Also removes the now-orphaned tests/56F8C4BC golden. --- tests/56F8C4BC/golden-metadata.txt | 192 ----------------------------- tests/56F8C4BC/golden.txt | 30 ----- toolchain/mfc/test/cases.py | 10 +- 3 files changed, 2 insertions(+), 230 deletions(-) delete mode 100644 tests/56F8C4BC/golden-metadata.txt delete mode 100644 tests/56F8C4BC/golden.txt diff --git a/tests/56F8C4BC/golden-metadata.txt b/tests/56F8C4BC/golden-metadata.txt deleted file mode 100644 index 38dcbbaf71..0000000000 --- a/tests/56F8C4BC/golden-metadata.txt +++ /dev/null @@ -1,192 +0,0 @@ -This file was created on 2026-07-18 03:39:13.928971. - -mfc.sh: - - Invocation: test --generate --only 56F8C4BC - Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No - Git: 596993066228da98d8ebdc3c88f4d236d19e65e7 on add-2d-reacting-mixing-layer (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 : - CXX : - FC : - 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 : - CXX : - FC : - 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 : - CXX : - FC : - 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 : - CXX : - FC : - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -CPU: - - CPU Info: - From lscpu - Architecture: x86_64 - CPU op-mode(s): 32-bit, 64-bit - Address sizes: 52 bits physical, 57 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 @ 2.10GHz - CPU family: 6 - Model: 207 - Thread(s) per core: 1 - Core(s) per socket: 4 - Socket(s): 1 - Stepping: 2 - BogoMIPS: 4200.00 - 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 avx512ifma clflushopt clwb avx512cd sha_ni avx512bw avx512vl xsaveopt xsavec xgetbv1 xsaves avx_vnni avx512_bf16 wbnoinvd arat avx512vbmi umip avx512_vbmi2 gfni vaes vpclmulqdq avx512_vnni avx512_bitalg avx512_vpopcntdq rdpid cldemote movdiri movdir64b fsrm md_clear serialize tsxldtrk amx_bf16 avx512_fp16 amx_tile amx_int8 arch_capabilities - Hypervisor vendor: KVM - Virtualization type: full - L1d cache: 192 KiB (4 instances) - L1i cache: 128 KiB (4 instances) - L2 cache: 8 MiB (4 instances) - L3 cache: 260 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: Not affected - Vulnerability Itlb multihit: Not affected - Vulnerability L1tf: Not affected - Vulnerability Mds: Not affected - Vulnerability Meltdown: Not affected - Vulnerability Mmio stale data: Not affected - Vulnerability Old microcode: Not affected - Vulnerability Reg file data sampling: Not affected - Vulnerability Retbleed: Not affected - 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: Not affected - Vulnerability Vmscape: Not affected - diff --git a/tests/56F8C4BC/golden.txt b/tests/56F8C4BC/golden.txt deleted file mode 100644 index ee551a347f..0000000000 --- a/tests/56F8C4BC/golden.txt +++ /dev/null @@ -1,30 +0,0 @@ -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 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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, - ) - ) + # Spatial reacting mixing layer omitted: its bf_spatial_support forcing + # amplifies roundoff past a portable single-golden tolerance across lanes. stack.push( "1D -> Chemistry -> Dual Isothermal Wall Gradient", From 037962fdc8972deb372ec4ae92ca991c16c1d5c4 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sat, 18 Jul 2026 11:08:19 -0400 Subject: [PATCH 06/13] fix(sim): address AI review of spatial body force (blocker + majors) - bodyForces gate now includes bf_spatial_support (m_start_up): the feature was inert for its own example, which sets only bf_spatial_support -- the forcing was never computed or added to the RHS (Blocker). - Add the u*f energy work term to the spatial forcing (m_body_forces), matching the bf_x/y/z convention so momentum injection is energy-consistent. - Validate hcid=274 external IC files against the run grid (2dHardcodedIC): reject a file whose origin/spacing/line-count disagree with the grid instead of silently reading a wrong partial slice (the VCFL=Inf failure class). - Guard bf_spatial_support to 2D in m_checker (it forces mom%beg/mom%beg+1). - Allocate/deallocate spbf_source_{x,y} only when bf_spatial_support (m_rhs). - Fix integer literals (2 -> 2._wp) and a misleading MPI-bcast comment. --- src/common/include/2dHardcodedIC.fpp | 40 +++++++++++++++++---- src/common/include/ExtrusionHardcodedIC.fpp | 1 + src/simulation/m_body_forces.fpp | 9 +++-- src/simulation/m_checker.fpp | 3 ++ src/simulation/m_mpi_proxy.fpp | 3 +- src/simulation/m_rhs.fpp | 39 +++++++++++--------- src/simulation/m_start_up.fpp | 2 +- 7 files changed, 69 insertions(+), 28 deletions(-) diff --git a/src/common/include/2dHardcodedIC.fpp b/src/common/include/2dHardcodedIC.fpp index d0a9ee0532..dbda1c4624 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -308,6 +308,9 @@ ! 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. + 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_glb, 0:n_glb, sys_size)) do f274 = 1, sys_size @@ -318,20 +321,43 @@ do ix274 = 0, m_glb do iy274 = 0, n_glb read (unit274, *, iostat=ios274) dummy_x274, dummy_y274, stored_values274(ix274, iy274, f274) - if (ios274 /= 0) call s_mpi_abort("Error reading file: " // trim(fname274)) - if (f274 == 1 .and. ix274 == 0 .and. iy274 == 0) then - x0_274 = dummy_x274 - y0_274 = dummy_y274 + 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 + 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 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 + + ! Origin and spacing must match this run's grid (uniform grid assumed, as in case 270). + if (abs(x0_274 - x_cc(0)) > 0.5_wp*abs(x_step274)) & + & call s_mpi_abort("hcid=274 file x-origin does not match the 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 + if (abs(y0_274 - y_cc(0)) > 0.5_wp*abs(y_step274)) & + & call s_mpi_abort("hcid=274 file y-origin does not match the 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 - - x_step274 = x_cc(1) - x_cc(0) - y_step274 = y_cc(1) - y_cc(0) ix_idx274 = max(0, min(nint((x_cc(i) - x0_274)/x_step274), m_glb)) iy_idx274 = max(0, min(nint((y_cc(j) - y0_274)/y_step274), n_glb)) do f274 = 1, sys_size diff --git a/src/common/include/ExtrusionHardcodedIC.fpp b/src/common/include/ExtrusionHardcodedIC.fpp index ef83f05546..9569988db4 100644 --- a/src/common/include/ExtrusionHardcodedIC.fpp +++ b/src/common/include/ExtrusionHardcodedIC.fpp @@ -61,6 +61,7 @@ character(len=300) :: fname274 character(len=20) :: file_num_str274 real(wp) :: dummy_x274, dummy_y274, x0_274, y0_274, x_step274, y_step274 + real(wp) :: file_dx274, file_dy274 #:enddef #:def HardcodedReadValues() diff --git a/src/simulation/m_body_forces.fpp b/src/simulation/m_body_forces.fpp index 3ae0359327..610dbf48c1 100644 --- a/src/simulation/m_body_forces.fpp +++ b/src/simulation/m_body_forces.fpp @@ -255,10 +255,10 @@ contains 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*spbf_sigma*(y_cc(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*spbf_sigma*(x_cc(j) & + & 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 @@ -328,6 +328,11 @@ contains 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 diff --git a/src/simulation/m_checker.fpp b/src/simulation/m_checker.fpp index ea2023cb68..d78866a836 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. num_dims /= 2, & + & "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_mpi_proxy.fpp b/src/simulation/m_mpi_proxy.fpp index fd52ea056e..7300ef33dc 100644 --- a/src/simulation/m_mpi_proxy.fpp +++ b/src/simulation/m_mpi_proxy.fpp @@ -236,7 +236,8 @@ contains #:endfor end do - ! manual: spatial-support body-force derived-type members (scalars are broadcast by generated_bcast.fpp) + ! 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 diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 4abdec61ec..219228d961 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -462,25 +462,28 @@ contains ! 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. - 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)) + ! 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, -buff_size:buff_size + n, 0:0)) - @:ALLOCATE(spbf_source_y(-buff_size:buff_size + m, -buff_size:buff_size + n, 0:0)) + @: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 - 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) + @: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]') + 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 @@ -1878,7 +1881,9 @@ contains @:DEALLOCATE(mom_sp, mom_3d) end if - @:DEALLOCATE(spbf_source_x, spbf_source_y) + if (bf_spatial_support) then + @:DEALLOCATE(spbf_source_x, spbf_source_y) + end if end subroutine s_finalize_rhs_module 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 From 9882ca295437c108d846b85ad37824c8d4a91574 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sat, 18 Jul 2026 11:08:38 -0400 Subject: [PATCH 07/13] fix(examples,toolchain,docs): address AI review (majors + nits) - IC cache now keys on mode (--hot/cold) + physical params, not just line count, so a stale IC isn't silently reused across a mode/parameter change. - Refuse to write a non-finite flamelet IC (fail at generation, not as a downstream VCFL=Inf). - Declare jax and scipy in pyproject.toml (used by the flamelet IC solve; previously only transitively present). - Isaac template: drop the copied-from-Bridges2 GPU block (no i-gpu module exists) and the stray 'source ~/.bashrc'; load CPU modules. - Add spatial_bf%* parameter descriptions; fix case.md k_x[y,z] typo and the hcid=273 'mean velocity' wording (it's a velocity profile). --- docs/documentation/case.md | 4 +- examples/2D_reacting_mixing_layer/case.py | 16 ++++++- .../2D_reacting_mixing_layer/flamelet_ic.py | 46 +++++++++++++++---- .../2D_spatial_reacting_mixing_layer/case.py | 16 ++++++- .../flamelet_ic.py | 46 +++++++++++++++---- toolchain/mfc/params/descriptions.py | 7 +++ toolchain/pyproject.toml | 2 + toolchain/templates/isaac.mako | 7 +-- 8 files changed, 116 insertions(+), 28 deletions(-) diff --git a/docs/documentation/case.md b/docs/documentation/case.md index 965c1301b8..6ed6139917 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -274,7 +274,7 @@ The code provides three pre-built patches for dimensional extrusion of initial c - `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 - mean streamwise velocity along the extruded axis, which `case(270)` cannot represent since + 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 @@ -1069,7 +1069,7 @@ This parameter enables the use of true `pi_\infty` in bubble dynamics models whe | 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 | +| `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 | diff --git a/examples/2D_reacting_mixing_layer/case.py b/examples/2D_reacting_mixing_layer/case.py index 246ac390fe..17e41f232d 100644 --- a/examples/2D_reacting_mixing_layer/case.py +++ b/examples/2D_reacting_mixing_layer/case.py @@ -51,7 +51,20 @@ fluid = flamelet_ic.reference_fluid_properties(sol, temperature_ox, pressure, mole_fraction_ox) ic_dir = os.path.join(current_dir, "IC") -if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(cross_coord)): +# 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 @@ -75,6 +88,7 @@ num_iter=num_iter, cold=not args.hot, ) + flamelet_ic.write_cache_key(ic_dir, cache_key) case = { "run_time_info": "T", diff --git a/examples/2D_reacting_mixing_layer/flamelet_ic.py b/examples/2D_reacting_mixing_layer/flamelet_ic.py index 67392a2910..f07b92d315 100644 --- a/examples/2D_reacting_mixing_layer/flamelet_ic.py +++ b/examples/2D_reacting_mixing_layer/flamelet_ic.py @@ -20,6 +20,7 @@ """ import contextlib +import json import os import sys import time @@ -306,20 +307,42 @@ def reference_fluid_properties(sol, temperature_ox, pressure, 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): +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. 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.""" + 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: - return sum(1 for _ in fh) == expected_lines + 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): @@ -453,6 +476,11 @@ def generate_ic_files( 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 index 600dacb2ff..b985bdf372 100644 --- a/examples/2D_spatial_reacting_mixing_layer/case.py +++ b/examples/2D_spatial_reacting_mixing_layer/case.py @@ -88,7 +88,21 @@ bf_phase = rng.uniform(0, 2 * np.pi, size=8) ic_dir = os.path.join(current_dir, "IC") -if not flamelet_ic.ic_cache_valid(ic_dir, "000000", len(stream_coord) * len(cross_coord)): +# 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 diff --git a/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py b/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py index d39eed2280..fec1d55d0c 100644 --- a/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py +++ b/examples/2D_spatial_reacting_mixing_layer/flamelet_ic.py @@ -19,6 +19,7 @@ """ import contextlib +import json import os import sys import time @@ -277,20 +278,42 @@ def reference_fluid_properties(sol, temperature_ox, pressure, 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): +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. 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.""" + 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: - return sum(1 for _ in fh) == expected_lines + 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): @@ -484,6 +507,11 @@ def generate_ic_files_spatial( 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/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 317acdfbe6..776f04d24e 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -236,6 +236,13 @@ "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 width parameter of the spatial forcing", + "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/pyproject.toml b/toolchain/pyproject.toml index 5c780f5c37..53ec949a15 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -35,6 +35,8 @@ dependencies = [ # Chemistry "cantera>=3.1.0", "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 index 8f4f4fd7a8..c4d0e52650 100644 --- a/toolchain/templates/isaac.mako +++ b/toolchain/templates/isaac.mako @@ -14,10 +14,6 @@ % if account: #SBATCH --account="${account}" % endif -% if gpu_enabled: -#SBATCH --gpu-bind=verbose,closest -#SBATCH --gres=gpu:v100-16:${tasks_per_node} -% endif #SBATCH --output="${name}.out" #SBATCH --error="${name}.err" #SBATCH --export=ALL @@ -31,8 +27,7 @@ ${helpers.template_prologue()} ok ":) Loading modules:\n" cd "${MFC_ROOT_DIR}" -source ~/.bashrc -. ./mfc.sh load -c i -m ${'g' if gpu_enabled else 'c'} +. ./mfc.sh load -c i -m c cd - > /dev/null echo From c48a7e70e44cdff783b13536242d97f127d6bf47 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sun, 19 Jul 2026 07:43:44 -0400 Subject: [PATCH 08/13] fix(sim): correct bf_spatial_support 2D checker; re-add spatial golden test - m_checker used num_dims, which is not yet set when s_check_inputs runs, so the guard false-aborted every bf_spatial_support run (CASE FILE ERROR / errorcode 22). Use n/p (as the other checks do): require n>0 and p==0. - Re-add the '2D -> Chemistry -> Spatial Reacting Mixing Layer' golden test now that the feature actually runs (blocker + this fix). Held to override_tol=1e-7: the Fourier forcing plus the ~3e-9 cross-compiler/arch drift these reacting cases already show (GNU-13-Linux vs GCC-15-macOS) exceed the 1e-12 default. - Golden generated and round-trip verified locally (both mixing-layer tests pass). --- src/simulation/m_checker.fpp | 2 +- tests/56F8C4BC/golden-metadata.txt | 120 +++++++++++++++++++++++++++++ tests/56F8C4BC/golden.txt | 30 ++++++++ toolchain/mfc/test/cases.py | 16 +++- 4 files changed, 165 insertions(+), 3 deletions(-) create mode 100644 tests/56F8C4BC/golden-metadata.txt create mode 100644 tests/56F8C4BC/golden.txt diff --git a/src/simulation/m_checker.fpp b/src/simulation/m_checker.fpp index d78866a836..7ebe1eed27 100644 --- a/src/simulation/m_checker.fpp +++ b/src/simulation/m_checker.fpp @@ -53,7 +53,7 @@ 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. num_dims /= 2, & + @: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 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 @@ 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0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 0.16377761853507 \ No newline at end of file diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 52bd71dd19..b3a4202655 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -2095,8 +2095,20 @@ def chemistry_cases(): ) ) - # Spatial reacting mixing layer omitted: its bf_spatial_support forcing - # amplifies roundoff past a portable single-golden tolerance across lanes. + 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, + # bf_spatial_support's Fourier-mode forcing amplifies roundoff, and these + # reacting mixing-layer cases already drift ~3e-9 across compilers/arch + # (measured GNU-13-Linux vs GCC-15-macOS on the temporal case). Hold this + # short run to 1e-7 -- loose enough to survive that cross-lane spread, still + # 4 orders tighter than the Example tolerance so it catches real regressions. + override_tol=10 ** (-7), + ) + ) stack.push( "1D -> Chemistry -> Dual Isothermal Wall Gradient", From 941abfee5be4c0e713a991f63da0709badaa250a Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sun, 19 Jul 2026 08:08:53 -0400 Subject: [PATCH 09/13] test: loosen reacting mixing-layer golden tolerances to 1e-6 for arm64/mac CI The macOS CI lane is arm64. On the temporal case a GCC-15 arm64 build 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 there. Hold both reacting mixing-layer goldens to override_tol=1e-6 (measured drift 6.65e-8, ~15x margin; still catches real regressions, which shift these fields by far more). Both pass locally on arm64. --- toolchain/mfc/test/cases.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 65d8ad7f5d..6c661af7ff 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -2094,12 +2094,20 @@ 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), ) ) @@ -2109,12 +2117,7 @@ def chemistry_cases(): "examples/2D_spatial_reacting_mixing_layer/case.py", ["--scale", "0.1"], # cold (non-reacting) profile by default; see case.py mods=common_mods, - # bf_spatial_support's Fourier-mode forcing amplifies roundoff, and these - # reacting mixing-layer cases already drift ~3e-9 across compilers/arch - # (measured GNU-13-Linux vs GCC-15-macOS on the temporal case). Hold this - # short run to 1e-7 -- loose enough to survive that cross-lane spread, still - # 4 orders tighter than the Example tolerance so it catches real regressions. - override_tol=10 ** (-7), + override_tol=10 ** (-6), ) ) From 91b1ddc4b08978a7eb254d1c3b253324ddad5647 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sun, 19 Jul 2026 08:39:27 -0400 Subject: [PATCH 10/13] fix: address 2nd-round review (hcid=274 MPI false-abort, spatial cache key) - hcid=274 grid check false-aborted every non-origin MPI rank: it compared the file's global origin to the rank-local x_cc(0). Replace with a decomposition- safe alignment test (x_cc(0) must be an integer number of cells from the file origin), which holds on every rank and still rejects a shifted/mismatched IC. The serial golden tests couldn't catch this (ppn=1). Spacing/line-count checks unchanged. - Spatial example never called write_cache_key, so its .cache_key.json was never written and the IC regenerated every run (cache fix was half-wired). Add the call, mirroring the temporal example. - gitignore .cache_key.json; document hcid=274's grid-match requirement in case.md; clarify spatial_bf%sigma description (exp(-sigma*r^2), larger=narrower). --- .gitignore | 1 + docs/documentation/case.md | 4 +++- .../2D_spatial_reacting_mixing_layer/case.py | 1 + src/common/include/2dHardcodedIC.fpp | 17 ++++++++++++----- src/common/include/ExtrusionHardcodedIC.fpp | 2 +- toolchain/mfc/params/descriptions.py | 2 +- 6 files changed, 19 insertions(+), 8 deletions(-) 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/docs/documentation/case.md b/docs/documentation/case.md index 6ed6139917..d338656384 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -281,7 +281,9 @@ The code provides three pre-built patches for dimensional extrusion of initial c 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. + `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. diff --git a/examples/2D_spatial_reacting_mixing_layer/case.py b/examples/2D_spatial_reacting_mixing_layer/case.py index b985bdf372..eeb0cdfffb 100644 --- a/examples/2D_spatial_reacting_mixing_layer/case.py +++ b/examples/2D_spatial_reacting_mixing_layer/case.py @@ -128,6 +128,7 @@ num_iter=num_iter, cold=not args.hot, ) + flamelet_ic.write_cache_key(ic_dir, cache_key) case = { "run_time_info": "T", diff --git a/src/common/include/2dHardcodedIC.fpp b/src/common/include/2dHardcodedIC.fpp index dbda1c4624..3b27e68e02 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -342,16 +342,23 @@ close (unit274) end do - ! Origin and spacing must match this run's grid (uniform grid assumed, as in case 270). - if (abs(x0_274 - x_cc(0)) > 0.5_wp*abs(x_step274)) & - & call s_mpi_abort("hcid=274 file x-origin does not match the grid; regenerate the IC for this grid.") + ! 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 - if (abs(y0_274 - y_cc(0)) > 0.5_wp*abs(y_step274)) & - & call s_mpi_abort("hcid=274 file y-origin does not match the grid; regenerate the IC for this grid.") + 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 diff --git a/src/common/include/ExtrusionHardcodedIC.fpp b/src/common/include/ExtrusionHardcodedIC.fpp index 9569988db4..c21f05e579 100644 --- a/src/common/include/ExtrusionHardcodedIC.fpp +++ b/src/common/include/ExtrusionHardcodedIC.fpp @@ -61,7 +61,7 @@ character(len=300) :: fname274 character(len=20) :: file_num_str274 real(wp) :: dummy_x274, dummy_y274, x0_274, y0_274, x_step274, y_step274 - real(wp) :: file_dx274, file_dy274 + real(wp) :: file_dx274, file_dy274, r_align274 #:enddef #:def HardcodedReadValues() diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 776f04d24e..bc75e8196a 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -240,7 +240,7 @@ "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 width parameter of the spatial forcing", + "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 From 3eaf24b6ddc2bcf0d7d71599c8cb0c92f79d9f5e Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Sun, 19 Jul 2026 10:01:04 -0400 Subject: [PATCH 11/13] docs: note bf_spatial_support is 2D-only, its axis convention, and the energy term case.md described the spatial_bf parameters but not the user-facing constraints: the forcing is 2D-only (rejected at startup otherwise), x is the streamwise axis (only that component advects via conv_vel*t), and the divergence-free source carries a u*f work term into the energy equation. --- docs/documentation/case.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/documentation/case.md b/docs/documentation/case.md index d338656384..bf61218e7d 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -1084,6 +1084,10 @@ 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) From e7bcfbe5fa66cc6d56f087d577fe10f95876b59a Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Mon, 20 Jul 2026 09:24:55 -0400 Subject: [PATCH 12/13] fix: extrusion index abort, rank-local hcid=274 storage, GPU copyin for t - Extrusion reader (hcid=170/270/273/370): replace the silent max/min index clamps with s_mpi_abort. The macro only runs over interior cells (never ghosts), so an out-of-range row index always means the IC file is misaligned/mis-sized for the run grid; clamping would edge-fill wrong data silently (the VCFL=Inf class). Matches hcid=274's abort-on-mismatch convention. - hcid=274: store only this rank's local (0:m, 0:n) slice of the file instead of the full global grid on every rank, removing an O(m_glb*n_glb*sys_size) per-rank memory duplication under MPI decomposition. Alignment is verified before use, so local cell (i, j) indexes the slice directly and the old per-access nint()-clamp re-derivation is deleted. - Spatial body force: add t to the forcing kernel's GPU copyin list. Scalar dummy arguments read inside GPU_PARALLEL_LOOP must be copied in explicitly (default present covers only non-scalar data), matching m_acoustic_src's handling of its time scalar. Both mixing-layer goldens (C4EB58A8, 56F8C4BC) pass locally; format and all 7 precheck lint gates clean. --- src/common/include/2dHardcodedIC.fpp | 25 ++++++++++++++++----- src/common/include/ExtrusionHardcodedIC.fpp | 21 +++++++++-------- src/simulation/m_body_forces.fpp | 2 +- 3 files changed, 33 insertions(+), 15 deletions(-) diff --git a/src/common/include/2dHardcodedIC.fpp b/src/common/include/2dHardcodedIC.fpp index 3b27e68e02..1d1d15d5ab 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -308,11 +308,20 @@ ! 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_glb, 0:n_glb, sys_size)) + @: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" @@ -320,7 +329,7 @@ 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, stored_values274(ix274, iy274, f274) + 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 @@ -329,10 +338,16 @@ 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 @@ -365,10 +380,10 @@ files_loaded274 = .true. end if - ix_idx274 = max(0, min(nint((x_cc(i) - x0_274)/x_step274), m_glb)) - iy_idx274 = max(0, min(nint((y_cc(j) - y0_274)/y_step274), n_glb)) + ! 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(ix_idx274, iy_idx274, f274) + q_prim_vf(f274)%sf(i, j, 0) = stored_values274(i, j, f274) end do case (271) ! Premixed Flame Vortices Interaction @: HardcodedReadValues() diff --git a/src/common/include/ExtrusionHardcodedIC.fpp b/src/common/include/ExtrusionHardcodedIC.fpp index c21f05e579..6683574fb9 100644 --- a/src/common/include/ExtrusionHardcodedIC.fpp +++ b/src/common/include/ExtrusionHardcodedIC.fpp @@ -57,10 +57,11 @@ ! y_coords/files_loaded above. real(wp), allocatable, dimension(:,:,:) :: stored_values274 logical :: files_loaded274 = .false. - integer :: f274, ix274, iy274, unit274, ios274, ix_idx274, iy_idx274 + 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, x0_274, y0_274, x_step274, y_step274 + 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 @@ -181,15 +182,18 @@ select case (num_dims) case (1) idx = i + 1 + global_offset_x - ! Clamp to valid range to handle boundary/ghost cells - idx = max(1, min(idx, xRows)) + ! 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 - ! Clamp to valid range to handle boundary/ghost cells - idx = max(1, min(idx, xRows)) + 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) @@ -198,9 +202,8 @@ case (3) idx = i + 1 + global_offset_x - index_x idy = j + 1 + global_offset_y - index_y - ! Clamp to valid range to handle boundary/ghost cells - idx = max(1, min(idx, xRows)) - idy = max(1, min(idy, yRows)) + 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) diff --git a/src/simulation/m_body_forces.fpp b/src/simulation/m_body_forces.fpp index 610dbf48c1..3c95195278 100644 --- a/src/simulation/m_body_forces.fpp +++ b/src/simulation/m_body_forces.fpp @@ -243,7 +243,7 @@ contains return end if - $:GPU_PARALLEL_LOOP(private='[support, theta_x, theta_y, pre_fac, f, j, k, l]', collapse=3, copyin='[bounds]') + $: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 From 808841f7f5bf23593c0ced77907192fcd27a0315 Mon Sep 17 00:00:00 2001 From: Spencer Bryngelson Date: Mon, 20 Jul 2026 10:13:55 -0400 Subject: [PATCH 13/13] test: add isolated golden for bf_spatial_support (2D -> SpatialBodyforces) The only existing coverage of the spatial forcing kernel (Spatial Reacting Mixing Layer, 56F8C4BC) entangles it with stiff chemistry, hcid=274, and viscous transport at override_tol=1e-6 -- a kernel regression there is indistinguishable from chemistry drift. This case forces a plain two-fluid 2D base state with bf_spatial_support alone (no bf_x/y/z, no chemistry) at the default 1e-12 tolerance, pinning the momentum sources and the u*f energy work term directly. Mutation-verified: zeroing spatial_bf%amp against the generated golden fails with relative errors up to 8.3, so the golden is strongly sensitive to the kernel, not passing vacuously. --- tests/B1DB4CA7/golden-metadata.txt | 120 +++++++++++++++++++++++++++++ tests/B1DB4CA7/golden.txt | 10 +++ toolchain/mfc/test/cases.py | 22 ++++++ 3 files changed, 152 insertions(+) create mode 100644 tests/B1DB4CA7/golden-metadata.txt create mode 100644 tests/B1DB4CA7/golden.txt diff --git a/tests/B1DB4CA7/golden-metadata.txt b/tests/B1DB4CA7/golden-metadata.txt new file mode 100644 index 0000000000..0b5f4acd1e --- /dev/null +++ b/tests/B1DB4CA7/golden-metadata.txt @@ -0,0 +1,120 @@ +This file was created on 2026-07-20 10:12:55.617125. + +mfc.sh: + + Invocation: test --generate --only B1DB4CA7 -j 1 + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & 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 + machdep.cpu.thread_count: 18 + machdep.cpu.brand_string: Apple M5 Pro + diff --git a/tests/B1DB4CA7/golden.txt 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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)