diff --git a/docs/superpowers/plans/2026-07-04-convection-discretization.md b/docs/superpowers/plans/2026-07-04-convection-discretization.md new file mode 100644 index 0000000..59a467d --- /dev/null +++ b/docs/superpowers/plans/2026-07-04-convection-discretization.md @@ -0,0 +1,385 @@ +# Higher-Order Convection Discretization Implementation Plan + +> **For agentic workers:** REQUIRED SUB-SKILL: Use superpowers:subagent-driven-development (recommended) or superpowers:executing-plans to implement this plan task-by-task. Steps use checkbox (`- [x]`) syntax for tracking. + +**Goal:** Replace Ember's 1st-order upwind convection discretization with a +config-selectable, limited, (mostly) 2nd-order upwind scheme plus a +trapezoidal continuity march, validated by example baselining and +grid-convergence studies. + +**Architecture:** A new shared derivative kernel (`ConvectionDifferencer`) +used by both `ConvectionSystemUTW` and `ConvectionSystemY`; config plumbing +follows the existing `splittingMethod` pattern; legacy scheme retained +bit-identical behind `firstOrderUpwind`. See the approved spec: +`docs/superpowers/specs/2026-07-04-convection-discretization-design.md` — +**the spec is the authority for all numerical formulas (§3) and architecture +(§4). Read it before starting any task.** + +**Tech Stack:** C++17 (Eigen via `dvec`), gtest (`test/*.cpp`), Python/Cython +config bridge (`python/ember/input.py`, `_ember.pxd/.pyx`), SCons via pixi. + +## Plan style note (intentional deviation from skill defaults) + +Per project owner instruction, this plan is **deliberately high-level**: tasks +specify files, interfaces, requirements, and verification — not line-level +code. Implementing agents are expected to make code-level decisions +themselves, guided by the spec. Where the spec pins down a formula or name, +it is binding; everything else is implementer's choice following existing +codebase patterns. + +## Global constraints + +- Config option: `General.convectionScheme`, values `"secondOrderLimited"` + (default) and `"firstOrderUpwind"` (legacy). Kernel enum: + `ConvectionDifferencer::Scheme::{FirstOrderUpwind, SecondOrderLimited}`. +- `firstOrderUpwind` must reproduce current behavior **bit-identically** + (including the forced forward difference at `j=0` and the rectangle-rule + continuity march). +- Limiter: van Albada (spec §3.1). Boundary slopes `σ[0] = σ[jj] = 0`. + Trapezoidal continuity march per spec §3.3, gated on the scheme option. +- Each `ConvectionSystemUTW`/`ConvectionSystemY` instance owns its own + differencer (TBB thread safety). +- Quasi-2D: fix the uninitialized-`v` upwind bug by passing node-wise `vr` + velocities to the kernel (spec §3.4). Behavior change accepted; quasi-2D is + an orphan configuration and NOT a merge blocker. +- Untouched subsystems: `DiffusionSystem`, `TridiagonalIntegrator`, + `SourceSystem`, `SplitSolver`, `updateCrossTerms`, grid adaptation. +- Build: new `src/*.cpp` and `test/*.cpp` files are auto-globbed by SConstruct + — no build-system edits needed. Build: `pixi run build`. Tests: + `pixi run test` (runs gtest suite and Python tests). +- Commit after each task with message prefix `convection:` and the task ID, + e.g. `convection: [1.1] add ConvectionDifferencer kernel`. + +## Resumption protocol (for interrupted sessions / fresh contexts) + +1. Read the spec, then this plan. Checkboxes below track completed steps; + `git log --oneline --grep=convection:` shows completed task commits. +2. Baselines and convergence artifacts live in `test/convergence/` (created in + Task 0.1); its README documents regeneration. +3. If a task is half-done (commits exist but boxes unchecked or vice versa), + trust the git history + test results over the checkboxes, fix the + checkboxes, and continue. +4. Delegation notes per task suggest the least-capable adequate model + (Sonnet for mechanical/pattern-following work, Opus for numerics-sensitive + work). The orchestrating agent reviews all subagent output between tasks. + +--- + +## Phase 0 — Baselines (no code changes) + +### Task 0.1: Example baseline harness and capture + +**Delegation:** Sonnet (scripting; no numerics judgment needed). + +**Files:** +- Create: `test/convergence/README.md` (how to regenerate everything here) +- Create: `test/convergence/run_baselines.py` +- Create: `test/convergence/baselines/*.json` (captured outputs) + +**Interfaces:** +- Produces: `run_baselines.py --outdir test/convergence/baselines [--cases ...]` + which runs the curated example subset and writes one JSON per case + containing: case name, config summary (including scheme option once it + exists), final time, grid size N, key scalars (peak T, consumption/flame + speed where defined, integral heat release), and the final `x`, `T`, and + major-species profiles. +- Produces: `test/convergence/compare_baselines.py baselineA baselineB` + reporting relative differences in the scalars and profile L2/L∞ norms + (interpolated to a common grid), with a pass/fail threshold argument. + +**Requirements:** +- Curated cases (from spec §6.3): `example_single`, `example_diffusion`, + `example_twin`, `example_cylindrical_outward`, `example_cylindrical_inward`, + `example_laminarFlameSpeed`. +- Runtimes may be shortened (reduced `tEnd`, smaller mechanisms are already + used) as long as each case runs long enough to be a meaningful indicator; + record every deviation from the stock example config in the JSON. +- Baselines MUST be captured from the unmodified pre-implementation + code (current `main`, commit recorded in the JSON). If Phase 1 has already + landed when this runs, capture from a clean checkout of the recorded + pre-implementation commit instead. + +**Steps:** +- [x] Write `run_baselines.py` and `compare_baselines.py` with README +- [x] Run the six cases; verify each completes and writes plausible JSON + (no NaNs, T within physical bounds) +- [x] Re-run one case twice to quantify run-to-run reproducibility (thread + scheduling noise); record the observed tolerance floor in the README — + this becomes the comparison threshold for Task 1.5 +- [x] Commit artifacts: `convection: [0.1] example baseline harness + baselines` + +--- + +## Phase 1 — Convection upgrade + +### Task 1.1: `ConvectionDifferencer` kernel + unit tests + +**Delegation:** Opus (numerics-sensitive; formulas fully specified in spec §3.1–3.2). + +**Files:** +- Create: `src/convectionDifferencer.h`, `src/convectionDifferencer.cpp` +- Test: `test/test_convectionDifferencer.cpp` (gtest, follows existing + `test/test_diffusionSystem.cpp` conventions) + +**Interfaces (binding, from spec §4.1):** +```cpp +class ConvectionDifferencer { +public: + enum class Scheme { FirstOrderUpwind, SecondOrderLimited }; + void setScheme(Scheme s); + void resize(size_t nPoints); // sizes σ scratch + //! dy/dx at nodes 0..jj-1; upwind branch per-node from sign(v[j]). + //! Right-boundary node jj is handled by callers. + void computeDerivatives(const dvec& y, const dvec& v, + const OneDimGrid& grid, dvec& dydx); +}; +``` +- `FirstOrderUpwind`: bit-identical to the legacy loops in + `ConvectionSystemUTW::f()` / `ConvectionSystemY::f()` (forward difference + when `v[j] < 0 || j == 0`, else backward). +- `SecondOrderLimited`: van Albada σ pass + upwind face-reconstruction pass + per spec §3.1; `σ[0] = σ[jj] = 0`; `dydx[0] = 0` in this path; asserts + `nPoints >= 3`. + +**Test requirements (TDD — write tests first, watch them fail):** +- Exactness: constant field → identically 0; linear field → exact derivative + (both schemes, mixed-sign velocity). +- Bit-identical legacy check: `FirstOrderUpwind` vs. a copy of the legacy + loop, random data and velocities, exact equality. +- Order verification: smooth profile (e.g. tanh) on randomized nonuniform + grids with adjacent-spacing ratios up to a `uniformityTol`-like factor + (~2); observed convergence order of `SecondOrderLimited` ≥ 2 in interior + L2 norm under grid refinement. (Build small standalone `OneDimGrid` + instances; see how `test_diffusionSystem.cpp` constructs grids and call + `setSize`/`updateValues`.) +- No-new-extrema: for monotone data, reconstructed face values stay within + the data range (test via the derivative's sign structure or by exposing + face values internally — implementer's choice, but the property must be + tested). +- Upwind-branch correctness: velocity field with sign changes → derivative at + each node uses the correct side (compare against hand-computed small case). + +**Steps:** +- [x] Write failing unit tests covering all requirements above +- [x] Implement kernel; iterate until tests pass (`pixi run test`) +- [x] Commit: `convection: [1.1] ConvectionDifferencer kernel + unit tests` + +### Task 1.2: Config plumbing for `convectionScheme` + +**Delegation:** Sonnet (mechanical; mirrors `splittingMethod` exactly). + +**Files:** +- Modify: `python/ember/input.py` (General options, near `splittingMethod`) +- Modify: `python/ember/_ember.pxd`, `python/ember/_ember.pyx` +- Modify: `src/readConfig.h`, `src/readConfig.cpp` + +**Interfaces:** +- Produces: `ConfigOptions::convectionScheme` (`std::string`), values + `"secondOrderLimited"` (default) / `"firstOrderUpwind"`. +- Python: `General.convectionScheme = StringOption("secondOrderLimited", + ("firstOrderUpwind",), level=2)` with docstring stating: 2nd-order in + smooth regions, local 1st-order limiter fallback at extrema; + `firstOrderUpwind` is the pre-1.7 legacy scheme. + +**Requirements:** +- Follow the `splittingMethod` pattern end-to-end (option definition → + pxd/pyx bridge → ConfigOptions member). Validation of allowed values + happens via `StringOption`'s existing machinery; C++-side parsing to the + kernel enum happens in Task 1.3 and must throw on unknown strings. + +**Steps:** +- [x] Add option across the four plumbing layers +- [x] Rebuild (`pixi run build`); verify `Config(General(convectionScheme= + 'firstOrderUpwind')).validate()` passes and an invalid value fails + validation (quick Python check, can be a throwaway snippet) +- [x] Commit: `convection: [1.2] convectionScheme config option` + (note: `readConfig.cpp` needed no change — string options bridge via + `.pyx` directly, matching `splittingMethod`) + +### Task 1.3: Integrate kernel into `ConvectionSystemUTW` + trapezoidal march + +**Delegation:** Opus (touches continuity logic and stagnation-point branches). + +**Files:** +- Modify: `src/convectionSystem.h`, `src/convectionSystem.cpp` + (`ConvectionSystemUTW::f()`, `ConvectionSystemSplit::setTolerances()`, + `ConvectionSystemSplit::resize()`) + +**Interfaces:** +- Consumes: `ConvectionDifferencer` (Task 1.1), `ConfigOptions::convectionScheme` + (Task 1.2). +- Produces: `ConvectionSystemSplit` parses the option string to + `ConvectionDifferencer::Scheme` once in `setTolerances()` (throw + `DebugException` on unknown value) and propagates it to `utwSystem` and, + in Task 1.4, to species systems. + +**Requirements:** +- Replace the inline `dTdx/dUdx/dWdx` upwind loop with three kernel calls + using velocity `rV` for branch selection (unchanged sign convention). +- Trapezoidal `rV` march per spec §3.3, in all continuity-BC branches + (forward and backward marches), gated on `SecondOrderLimited`; + `FirstOrderUpwind` keeps the rectangle rule verbatim. +- Boundary rows (`j=0`, `j=jj`) and all `dUdt/dTdt/dWdt` assembly unchanged. +- The differencer is a member of `ConvectionSystemUTW`, resized alongside the + system. + +**Verification:** +- [x] Full test suite passes (`pixi run test`) +- [x] With `firstOrderUpwind`: `test/python/test_flame_configs.py` results + unchanged from pre-change behavior (spot-check one config by diffing + final T profile against a pre-change run, or rely on Task 1.5 baseline + comparison if preferred — state which was done in the commit message) + (done via spot-check vs. clean f2eafc1: bit-identical, max|dT|=0.0) +- [x] Commit: `convection: [1.3] UTW system on ConvectionDifferencer + trapezoidal continuity` + +### Task 1.4: Integrate kernel into `ConvectionSystemY` (incl. quasi-2D fix) + +**Delegation:** Opus (quasi-2D velocity semantics need care). + +**Files:** +- Modify: `src/convectionSystem.h`, `src/convectionSystem.cpp` + (`ConvectionSystemY::f()`, `ConvectionSystemSplit::configureSolver()`) + +**Interfaces:** +- Consumes: `ConvectionDifferencer`, scheme enum from `ConvectionSystemSplit` + (Task 1.3). + +**Requirements:** +- Replace the inline per-node upwind logic with one kernel call per `f()` + evaluation; each `ConvectionSystemY` owns its differencer (TBB safety). +- Standard path: velocity = interpolated `v` (as today). +- Quasi-2D path: build a node-wise advecting-velocity array from + `vrInterp->get(x[j], t)` and pass it to the kernel — this fixes the + uninitialized-`v` upwind-direction bug (spec §3.4). The `ydot` assembly + keeps its existing quasi-2D form (`-vr * dYdx / vz`). +- Boundary rows (`j=0` inflow balance, `j=jj` outflow) unchanged. + +**Verification:** +- [x] Full test suite passes with both scheme settings +- [x] Commit: `convection: [1.4] species convection on ConvectionDifferencer + quasi-2D velocity fix` + (firstOrderUpwind parity vs. 30a4c3c bit-identical: x, T, all species) + +### Task 1.5: Regression + baseline comparison + +**Delegation:** Sonnet (run, compare, report; escalate anomalies). + +**Files:** +- Create: `test/convergence/baselines-phase1/*.json` (post-change runs) +- Modify: `test/convergence/README.md` (record results summary) + +**Requirements:** +- Run the Task 0.1 case set with `firstOrderUpwind`: must match Phase 0 + baselines within the reproducibility tolerance recorded in Task 0.1. +- Run with `secondOrderLimited`: expect small, physically consistent shifts + (report the deltas; no pass/fail threshold, but flag anything anomalous — + sign changes in flame speed trends, unbounded Y, NaNs, CVODE step-count + blowup vs. legacy — for review by the orchestrator/user before merge). +- Record CVODE step counts (`getNumSteps()` totals are logged when + `debugTimesteps` is on) for both schemes on at least `example_single` and + `example_twin`. + +**Steps:** +- [x] Run both scheme settings across the case set; write comparison report + into README (tables of scalar deltas + step counts) +- [x] Verify `firstOrderUpwind` parity; investigate/fix any mismatch before + proceeding (bit-identical expectation modulo thread noise) + (5/6 cases at 1e-9..1e-5; example_single 1.5e-4 — within its + demonstrated run-to-run noise; caveat documented in README) +- [x] Commit: `convection: [1.5] phase-1 regression + baseline comparison` + +**Phase 1 exit criteria:** all unit + regression tests pass with both +schemes; `firstOrderUpwind` parity confirmed; `secondOrderLimited` results +reviewed with no anomalies. Phase 1 is independently mergeable here. + +--- + +## Phase 2 — Convergence studies and diffusion decision gate + +### Task 2.1: Convergence study scripts + +**Delegation:** Sonnet (scripting to a fixed protocol), Opus review of the +protocol implementation. + +**Files:** +- Create: `test/convergence/run_convergence.py` +- Modify: `test/convergence/README.md` + +**Interfaces:** +- Produces: `run_convergence.py --case {strained,twin,cylindrical} --scheme + {firstOrderUpwind,secondOrderLimited} [--damp-const X]` writing per-run + JSON (N, grid tolerances, consumption speed, peak T, CVODE step totals, + wall time) into `test/convergence/results/`. +- Produces: `plot_convergence.py` generating error-vs-N plots (reference = + finest `secondOrderLimited` run per case) for both schemes. + +**Requirements (protocol from spec §6.4):** +- Case A: unbounded strained premixed H₂ flame (base on `example_single` / + test configs; FixedValue + ZeroGradient BCs). +- Case B: twin flame (ControlVolume BC) and cylindrical flame (α=1). Both + BC paths must appear in the study; if runtime forces a choice, twin is + required, cylindrical strongly preferred. +- Resolution ladder via `vtol`/`dvtol`/`gridMax` sweeps (≥5 rungs spanning + ~4× in N); fixed strain/composition per case; steady-state termination. + +**Steps:** +- [x] Write scripts; smoke-test one rung per case +- [x] Commit: `convection: [2.1] convergence study scripts` + (strained-case FixedValue/ZeroGradient BC pairing independently + verified in review, incl. explicit fixedBurnedVal=False) + +### Task 2.2: Run studies, analyze, and decide Phase 3 + +**Delegation:** Runs by Sonnet; analysis and written findings by Opus; +**decision requires user review — do not proceed into Phase 3 without it.** + +**Files:** +- Create: `test/convergence/results/` artifacts + + `docs/superpowers/specs/2026-07-04-convection-discretization-design.md` + gets a short "Phase 2 findings" addendum section (append, don't rewrite). + +**Requirements:** +- Produce error-vs-N curves for both schemes, all cases; report observed + orders and the grid-size reduction at matched error. +- `dampConst` relaxation trial on one case with `secondOrderLimited` to + quantify additional coarsening headroom (spec §6.4). +- CVODE step-count comparison (limiter smoothness check, spec §5). +- Written recommendation on the Phase 3 gate: does diffusion error dominate + at target resolutions? Evidence: if `secondOrderLimited` error-vs-N + flattens toward 2nd-order-diffusion-limited behavior while convection + refinement no longer helps, the gate opens. + +**Steps:** +- [x] Run full matrix; generate plots and findings addendum + (runs: e8dcdcd — 33/36 matrix + 5/6 dampConst rungs; deterministic + CVODE failures at finest rungs for secondOrderLimited on + strained/cylindrical, escalated. Analysis: 4d3e2f1 — spec addendum + §P2.1–P2.7) +- [x] Present findings + Phase 3 recommendation to user; record decision in + the addendum (decision: gate OPEN; robustness fix via design pass; + QSS chemistry integrator tested and ruled out as failure source) +- [x] Commit: `convection: [2.2] convergence study results + phase-3 decision` + +--- + +## Phase 3 — Diffusion upgrade (CONDITIONAL — only if Phase 2 gate opens) + +Deliberately not planned in detail (spec §7). If the gate opens: + +- Option (a) minimal: harmonic-mean face diffusivity within the existing + 3-point tridiagonal structure (`DiffusionSystem::get_A`). +- Option (b) full: 5-point 4th-order conservative flux stencils + + pentadiagonal BDF integrator (extension of `TridiagonalIntegrator`). + +**Process requirement:** run a fresh brainstorming/design pass (new spec +section or standalone spec) scoped by the Phase 2 evidence, then extend this +plan with concrete tasks. Do not improvise Phase 3 directly from this +paragraph. + +--- + +## Future work (out of scope, documented) + +Conservative flux-form framework (Approach C): see spec Appendix A. The +kernel's face-reconstruction internals are the intended reuse seam +(`ỹ_{j±1/2}` values); keep them cleanly separable when implementing Task 1.1, +but do not add speculative API surface for it (YAGNI). diff --git a/docs/superpowers/plans/2026-07-05-error-based-grid-adaptation.md b/docs/superpowers/plans/2026-07-05-error-based-grid-adaptation.md new file mode 100644 index 0000000..9ebed1c --- /dev/null +++ b/docs/superpowers/plans/2026-07-05-error-based-grid-adaptation.md @@ -0,0 +1,1000 @@ +# Error-Based Grid Adaptation Implementation Plan + +> **For agentic workers:** REQUIRED SUB-SKILL: Use superpowers:subagent-driven-development (recommended) or superpowers:executing-plans to implement this plan task-by-task. Steps use checkbox (`- [ ]`) syntax for tracking. + +**Goal:** Replace Ember's vtol/dvtol relative-change grid adaptation with a scheme-aware local-error budget (`grid.errTol`), fixing the §P2.4 tight-tolerance CVODE runaway and making the same tolerance mean the same accuracy under both convection schemes. + +**Architecture:** A new per-interval error estimate `E = C_p · h^(p+1) · |d^(p+1)v|` (p = convection scheme order) replaces the two relative-change tests inside the existing `OneDimGrid::adapt()` insert/remove framework. Everything else in adaptation (damping, uniformity, min/max spacing, boundary logic, `rmTol` hysteresis structure) is preserved, except a minimal fix so `dampVal` stays consistent while the grid changes mid-pass. Python config gains `errTol`; `vtol`/`dvtol` are deprecated and ignored. + +**Tech Stack:** C++ (Eigen, GoogleTest via `scons`), Cython bridge (`_ember.pxd`/`_ember.pyx`), Python config layer (`input.py`, pytest), convergence harness in `test/convergence/`. + +**Spec:** `docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md` (as amended 2026-07-05 — note the `h^(p+1)` exponent). + +## Global Constraints + +- Branch: `convection-scheme`. **No push, no PR** (owner decision; branch is held locally). +- Both convection schemes (`firstOrderUpwind`, `secondOrderLimited`) must remain fully working; the error order follows the scheme. +- Do not touch the diffusion operator (that is Phase 3, separately gated). +- `absvtol`, `rmTol`, damping, uniformity, `gridMin`/`gridMax`, center/boundary logic keep their current roles; only the two vtol/dvtol tests are replaced (plus the scoped `dampVal` consistency fix). +- Initial estimator constants: `C_1 = 1/8` (p=1), `C_2 = 1/15` (p=2); Task G5 calibrates `C_2` and the default `errTol`. Provisional `errTol` default: `2e-3`. +- Commit messages: `convection: [G] `. +- Build: `pixi run -- scons bin/unittest` (unit-test binary only) or `pixi run test` (full C++ + Python suite). If running `bin/unittest` directly fails with library-path errors, fall back to `pixi run -- scons test`. +- The hard acceptance criterion (Task G6): configurations at accuracy targets at/beyond the old failing rungs (strained rung 5, cylindrical rungs 4–5) must complete with a settling grid. If they don't, STOP and report — contingencies (growth cap, limiter σ-freeze) are an owner decision per spec §5. + +## File Structure + +- `src/grid.h` / `src/grid.cpp` — `errTol`/`errorOrder`/`errCoeff` members, `computeErrorWeights()`, new insert/remove tests, `dampVal` consistency fix. (Removes `vtol_in`, `dvtol_in`, `vtol`, `dvtol`.) +- `src/readConfig.h` — `errTol` field replaces `vtol`/`dvtol`. +- `python/ember/_ember.pxd`, `python/ember/_ember.pyx` — struct field + option transfer. +- `python/ember/input.py` — `Grid.errTol` option, vtol/dvtol deprecation, `Config._warnDeprecated()`. +- `python/ember/examples/example_laminarFlameSpeed.py` — only example that sets vtol/dvtol. +- `test/test_gridAdaptation.cpp` — new gtest file (picked up automatically by the `Glob('build/test/*.cpp')` in SConstruct). +- `test/python/test_config.py` — deprecation-warning tests. +- `test/convergence/run_convergence.py`, `test/convergence/plot_convergence.py`, new `test/convergence/analyze_settling.py` — errTol ladder, settling analysis. + +--- + +### Task G1: Error-weight estimator (`computeErrorWeights`) + +**Files:** +- Modify: `src/grid.h` (members near line 48, method declaration near line 185) +- Modify: `src/grid.cpp` (implementation after `setOptions`) +- Create: `test/test_gridAdaptation.cpp` + +**Interfaces:** +- Produces: `void OneDimGrid::computeErrorWeights(const dvector& v, dvector& W) const` — fills `W` (size `jj+1`) with nodal estimates of `|d^(errorOrder+1) v / dx^(errorOrder+1)|`; requires `updateValues()` to have been called. New public members `double errTol; int errorOrder; double errCoeff;` (used by G2's criterion). Existing `vtol_in`/`dvtol_in`/`vtol`/`dvtol` members are NOT removed yet (G2 does that) so the build stays green. + +- [ ] **Step 1: Write the failing test** + +Create `test/test_gridAdaptation.cpp`: + +```cpp +#include "../src/grid.h" +#include "../src/mathUtils.h" +#include "gtest/gtest.h" + +#include +#include + +namespace { + +const double kXcenter = 1e-3; // tanh front center [m] +const double kDelta = 1e-4; // tanh front thickness [m] + +double tanhProfile(double xx) { + return std::tanh((xx - kXcenter) / kDelta); +} + +//! Planar grid with FixedValue BCs and adaptation parameters chosen so that +//! only the criteria under test can fire (damping/gridMax neutralized). +OneDimGrid makeAdaptGrid(const dvec& x) +{ + OneDimGrid grid; + grid.alpha = 0; + grid.beta = 1; + grid.leftBC = BoundaryCondition::FixedValue; + grid.rightBC = BoundaryCondition::FixedValue; + grid.setSize(x.size()); + grid.x = x; + grid.absvtol = 1e-10; + grid.rmTol = 0.6; + grid.uniformityTol = 2.5; + grid.gridMin = 1e-8; + grid.gridMax = 1e-1; + grid.dampConst = 7; + grid.centerGridMin = 1e-8; + grid.fixedLeftLoc = false; + grid.errTol = 2e-3; + grid.errorOrder = 2; + grid.errCoeff = 1.0 / 15.0; + grid.updateValues(); + grid.dampVal = dvec::Constant(grid.nPoints, 1e6); // damping never binds + return grid; +} + +dvec uniformGrid(size_t n, double x0, double x1) +{ + dvec x(n); + for (size_t j = 0; j < n; j++) { + x[j] = x0 + (x1 - x0) * j / (n - 1); + } + return x; +} + +dvector sampleProfile(const OneDimGrid& grid) +{ + dvector v(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + v[j] = tanhProfile(grid.x[j]); + } + return v; +} + +double maxWeight(OneDimGrid& grid, const dvector& v) +{ + dvector W; + grid.computeErrorWeights(v, W); + return *std::max_element(W.begin(), W.end()); +} + +} // namespace + +// max|v''| = (4/(3*sqrt(3)))/delta^2 for tanh; max|v'''| = 2/delta^3. +TEST(GridAdaptation, ErrorWeightConvergesToAnalytic) +{ + double d2exact = 4.0 / (3.0 * std::sqrt(3.0)) / (kDelta * kDelta); + double d3exact = 2.0 / (kDelta * kDelta * kDelta); + + OneDimGrid coarse = makeAdaptGrid(uniformGrid(65, 0, 2e-3)); + OneDimGrid fine = makeAdaptGrid(uniformGrid(257, 0, 2e-3)); + dvector vCoarse = sampleProfile(coarse); + dvector vFine = sampleProfile(fine); + + // p = 2: third-derivative magnitude + double e3c = std::abs(maxWeight(coarse, vCoarse) - d3exact) / d3exact; + double e3f = std::abs(maxWeight(fine, vFine) - d3exact) / d3exact; + EXPECT_LT(e3f, 0.05); + EXPECT_LT(e3f, e3c); + + // p = 1: second-derivative magnitude + coarse.errorOrder = 1; + fine.errorOrder = 1; + double e2c = std::abs(maxWeight(coarse, vCoarse) - d2exact) / d2exact; + double e2f = std::abs(maxWeight(fine, vFine) - d2exact) / d2exact; + EXPECT_LT(e2f, 0.05); + EXPECT_LT(e2f, e2c); +} + +TEST(GridAdaptation, ErrorWeightToleratesNonuniformGrid) +{ + // Geometrically stretched grid (ratio 1.02) that still resolves the + // front: spacing at x = kXcenter is ~2.2e-5 = delta/4.5 + dvec x(220); + double xx = 0, h = 2e-6; + for (int j = 0; j < 220; j++) { + x[j] = xx; + xx += h; + h *= 1.02; + } + OneDimGrid grid = makeAdaptGrid(x); + dvector v = sampleProfile(grid); + + double d3exact = 2.0 / (kDelta * kDelta * kDelta); + EXPECT_NEAR(maxWeight(grid, v), d3exact, 0.4 * d3exact); +} +``` + +- [ ] **Step 2: Run to verify it fails to compile** + +```bash +pixi run -- scons bin/unittest +``` + +Expected: compile error — `no member named 'computeErrorWeights' in 'OneDimGrid'` (and missing `errTol`/`errorOrder`/`errCoeff`). + +- [ ] **Step 3: Add members and implementation** + +In `src/grid.h`, after the `absvtol` member (line ~64), add (do not remove vtol/dvtol yet): + +```cpp + //! Local-error tolerance for grid adaptation. The estimated local + //! representation error of each adapted component must be smaller than + //! errTol times the component's range. Set from ConfigOptions in + //! setOptions(). + double errTol; + + //! Spatial order p of the active convection scheme (1: firstOrderUpwind, + //! 2: secondOrderLimited). The adaptation error estimate scales as + //! h^(p+1) * |d^(p+1)v/dx^(p+1)|. Set in setOptions(). + int errorOrder; + + //! Leading coefficient C_p of the local error estimate + //! E = C_p * h^(p+1) * |d^(p+1)v|. Initial values are the classical + //! interpolation-error bounds (1/8 for p=1, 1/15 for p=2); the p=2 + //! value is calibrated so matched errTol gives matched accuracy across + //! convection schemes. Set in setOptions(). + double errCoeff; +``` + +In `src/grid.h`, next to the `setOptions` declaration (line ~185), add: + +```cpp + //! Estimate the nodal magnitude of the (#errorOrder + 1)-th derivative + //! of v, the weight in the local error estimate used by adapt(). + //! Repeated application of the nonuniform first-derivative stencils; + //! end nodes copy the nearest interior estimate. updateValues() must + //! have been called first. + void computeErrorWeights(const dvector& v, dvector& W) const; +``` + +In `src/grid.cpp`, after `setOptions` (line ~41), add: + +```cpp +void OneDimGrid::computeErrorWeights(const dvector& v, dvector& W) const +{ + W.assign(jj + 1, 0.0); + if (jj < 2) { + return; + } + + // Nodal first and second derivatives from the nonuniform + // centered-difference coefficients; end nodes copy the nearest + // interior estimate. + dvector d1(jj + 1), d2(jj + 1); + for (size_t i = 1; i < jj; i++) { + d1[i] = cfp[i] * v[i+1] + cf[i] * v[i] + cfm[i] * v[i-1]; + } + d1[0] = d1[1]; + d1[jj] = d1[jj-1]; + + for (size_t i = 1; i < jj; i++) { + d2[i] = cfp[i] * d1[i+1] + cf[i] * d1[i] + cfm[i] * d1[i-1]; + } + d2[0] = d2[1]; + d2[jj] = d2[jj-1]; + + if (errorOrder == 1) { + for (size_t i = 0; i <= jj; i++) { + W[i] = std::abs(d2[i]); + } + } else { + for (size_t i = 1; i < jj; i++) { + W[i] = std::abs(cfp[i] * d2[i+1] + cf[i] * d2[i] + cfm[i] * d2[i-1]); + } + W[0] = W[1]; + W[jj] = W[jj-1]; + } +} +``` + +(Add `#include ` to grid.cpp if `std::abs` on doubles is not already available via existing includes.) + +- [ ] **Step 4: Run tests to verify they pass** + +```bash +pixi run -- scons bin/unittest && ./bin/unittest --gtest_filter='GridAdaptation.*' +``` + +Expected: both `GridAdaptation` tests PASS. If the 5% bound in `ErrorWeightConvergesToAnalytic` fails marginally, check stencil indexing before loosening anything — the repeated-stencil estimate on a uniform grid should be well within 5% at N=257 for these profiles. + +- [ ] **Step 5: Run the full existing gtest suite (no regressions)** + +```bash +./bin/unittest +``` + +Expected: all tests pass (existing `ConvectionDifferencer` etc. untouched). + +- [ ] **Step 6: Commit** + +```bash +git add src/grid.h src/grid.cpp test/test_gridAdaptation.cpp +git commit -m "convection: [G1] scheme-aware error-weight estimator on OneDimGrid" +``` + +--- + +### Task G2: Error-budget criterion in `adapt()` + plumbing + dampVal fix + +**Files:** +- Modify: `src/grid.h` (remove `vtol_in`/`dvtol_in`/`vtol`/`dvtol` at lines 46–60; rewrite the `adapt()` doc comment at lines 150–171) +- Modify: `src/grid.cpp` (`setOptions` lines 16–41; `adapt()` insertion lines ~95–142 and removal lines ~233–300 plus the `removePoint` call site; end of `adapt()`) +- Modify: `src/readConfig.h` (lines 145–146) +- Modify: `python/ember/_ember.pxd` (line 91), `python/ember/_ember.pyx` (lines 295–296) +- Modify: `python/ember/input.py` (Grid class, line ~395) +- Test: `test/test_gridAdaptation.cpp` (new tests) + +**Interfaces:** +- Consumes: `computeErrorWeights`, `errTol`/`errorOrder`/`errCoeff` from G1; existing `ConfigOptions::convectionScheme` string (`src/readConfig.h:79`). +- Produces: `ConfigOptions::errTol` (double, replaces `vtol`/`dvtol` fields); Python option `Grid.errTol` (`FloatOption(2e-3, min=0)`) forwarded as `opts.errTol`; `adapt()` behavior contract relied on by G4–G7: budget met at convergence, hysteretic removal, dampVal kept consistent. + +- [ ] **Step 1: Write the failing tests** + +Append to `test/test_gridAdaptation.cpp` (inside the same file; helpers go in the anonymous namespace): + +```cpp +namespace { + +//! Refill y from the analytic profile (mimics the solver re-solving on the +//! new grid), reset dampVal, and run one adapt() pass. +void adaptOnce(OneDimGrid& grid, std::vector& y) +{ + y[0].resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + y[0][j] = tanhProfile(grid.x[j]); + } + grid.dampVal = dvec::Constant(grid.nPoints, 1e6); + grid.updated = false; + grid.adapt(y); +} + +//! adapt() to a fixed point; returns iterations used (maxIter = no fixed point). +int adaptToConvergence(OneDimGrid& grid, std::vector& y, int maxIter = 25) +{ + for (int i = 0; i < maxIter; i++) { + adaptOnce(grid, y); + if (!grid.updated) { + return i; + } + } + return maxIter; +} + +//! Max-filtered interval error estimate, mirroring the criterion in adapt(). +double intervalError(OneDimGrid& grid, const dvector& v, size_t j) +{ + dvector W; + grid.computeErrorWeights(v, W); + size_t i0 = (j == 0) ? 0 : j - 1; + size_t i1 = std::min(j + 2, grid.jj); + double w = 0; + for (size_t i = i0; i <= i1; i++) { + w = std::max(w, W[i]); + } + return grid.errCoeff * std::pow(grid.hh[j], grid.errorOrder + 1) * w; +} + +} // namespace + +TEST(GridAdaptation, MeetsErrorBudgetOnTanh) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + int iters = adaptToConvergence(grid, y); + ASSERT_LT(iters, 25) << "grid did not reach a fixed point"; + + grid.updateValues(); + double vRange = mathUtils::range(y[0]); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_LE(intervalError(grid, y[0], j), grid.errTol * vRange * 1.000001) + << "budget violated at interval " << j; + } + EXPECT_GT(grid.nPoints, 20u); + EXPECT_LT(grid.nPoints, 500u); +} + +TEST(GridAdaptation, SecondPassIsIdempotent) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + ASSERT_LT(adaptToConvergence(grid, y), 25); + + adaptOnce(grid, y); + EXPECT_FALSE(grid.updated) << "converged grid changed on an extra pass"; +} + +TEST(GridAdaptation, HigherOrderNeedsFewerPoints) +{ + OneDimGrid g2 = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); // p=2 + OneDimGrid g1 = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + g1.errorOrder = 1; + g1.errCoeff = 0.125; + + std::vector y1(1), y2(1); + g1.nAdapt = 1; + g2.nAdapt = 1; + ASSERT_LT(adaptToConvergence(g1, y1), 25); + ASSERT_LT(adaptToConvergence(g2, y2), 25); + EXPECT_GT(g1.nPoints, g2.nPoints); +} + +TEST(GridAdaptation, CoarsensOverresolvedGrid) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(513, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + ASSERT_LT(adaptToConvergence(grid, y), 25); + EXPECT_LT(grid.nPoints, 300u) << "over-resolved grid was not coarsened"; + + grid.updateValues(); + double vRange = mathUtils::range(y[0]); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_LE(intervalError(grid, y[0], j), grid.errTol * vRange * 1.000001); + } +} + +TEST(GridAdaptation, DampValRespectedWhileGridChanges) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + // Damping limit hh <= dampConst*dampVal = 2e-5 in the left half only. + // Uses a custom loop because dampVal must be re-set every pass. + for (int i = 0; i < 25; i++) { + y[0].resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + y[0][j] = tanhProfile(grid.x[j]); + } + grid.dampVal.resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + grid.dampVal[j] = (grid.x[j] < 1e-3) ? 2e-5 / grid.dampConst : 1e6; + } + grid.updated = false; + grid.adapt(y); + if (!grid.updated) { + break; + } + } + ASSERT_FALSE(grid.updated); + + grid.updateValues(); + for (size_t j = 0; j < grid.jj; j++) { + if (grid.x[j + 1] < 1e-3) { + EXPECT_LE(grid.hh[j], 2e-5 * 1.01) + << "damping limit violated at j = " << j; + } + } +} +``` + +- [ ] **Step 2: Run to verify the new tests fail** + +```bash +pixi run -- scons bin/unittest && ./bin/unittest --gtest_filter='GridAdaptation.*' +``` + +Expected: compiles (members still exist), but `MeetsErrorBudgetOnTanh`, `CoarsensOverresolvedGrid`, `DampValRespectedWhileGridChanges` FAIL — `adapt()` still uses vtol/dvtol (uninitialized in these tests may also assert/misbehave; any failure mode is acceptable evidence here as long as the tests run after Step 3). + +- [ ] **Step 3: Replace the criterion in `adapt()` and wire the options** + +3a. `src/readConfig.h` lines 145–146: replace + +```cpp + double vtol; //!< [grid.vtol] + double dvtol; //!< [grid.dvtol] +``` + +with + +```cpp + double errTol; //!< [grid.errTol] +``` + +3b. `src/grid.cpp` `setOptions`: replace lines 18–19 (`vtol_in`/`dvtol_in` assignments) with + +```cpp + errTol = options.errTol; + if (options.convectionScheme == "firstOrderUpwind") { + errorOrder = 1; + errCoeff = 0.125; // 1/8: piecewise-linear representation error + } else { + errorOrder = 2; + errCoeff = 1.0/15.0; // ~quadratic representation error; calibrated in [G5] + } +``` + +3c. `src/grid.h`: delete the `vtol_in`, `dvtol_in`, `vtol`, `dvtol` members (lines 46–60). Rewrite the `adapt()` doc comment (lines 150–171) to describe the new algorithm: + +```cpp + //! *Adaptation algorithm* + //! + //! Insertion is performed first. For each adapted component f with + //! range(f) >= #absvtol, the local representation error of interval j + //! is estimated as + //! E = C_p * hh[j]^(p+1) * max|d^(p+1) f| + //! where p (#errorOrder) is the spatial order of the convection scheme, + //! C_p is #errCoeff, and the derivative magnitude is taken as the + //! maximum of the estimates (computeErrorWeights()) at the nodes within + //! one interval of j. A point is inserted in interval j if + //! E > errTol * range(f) + //! or if the damping, maximum-spacing, or uniformity criteria require + //! one. + //! + //! Removal is considered next: point j is removed only if, for every + //! component, the estimate E evaluated for the merged interval + //! (hh[j]+hh[j-1], derivative maximum over nodes within two of j) stays + //! below rmTol * errTol * range(f), and the damping, maximum-spacing, + //! and uniformity criteria all permit it. Since merging roughly doubles + //! h and E scales as h^(p+1), removal has strong built-in hysteresis. +``` + +3d. `src/grid.cpp` `adapt()`: at the top (after `setSize(y[0].size())`, line ~82), delete the `vtol`/`dvtol` per-component resize block (lines 84–89) and add the working `dampVal` copy: + +```cpp + // Working copy of dampVal kept consistent with the changing grid. + // updateValues() resizes dampVal without preserving its contents, so + // the member cannot be read safely once a point has been added or + // removed within this pass. + dvector dampLocal(dampVal.data(), dampVal.data() + nPoints); +``` + +Replace `dvector dv(jj+1);` (line ~98) with `dvector W;`. + +Replace the per-variable insertion tests (lines 105–142, the `for (size_t k...)` loop body computing `dv`, `vRange`, `dvRange` and the two `if` tests) with: + +```cpp + // Consider the local error estimate for each variable v in y + for (size_t k=0; k errTol*vRange) { + insert = true; + if (debugParameters::debugAdapt) { + logFile.write(format("Adapt: local error wants grid point" + " j = %i, k = %i; E/range = %g > %g") % + j % k % (E/vRange) % errTol); + } + } + } +``` + +In the damping criterion (line ~145) and its removal twin (line ~283), replace `dampVal[j]` with `dampLocal[j]`. + +In the insertion branch (line ~212, `if (insert) { ... addPoint(...); ... }`), after `addPoint(static_cast(j), y);` add: + +```cpp + dampLocal.insert(dampLocal.begin() + j + 1, + 0.5*(dampLocal[j] + dampLocal[j+1])); +``` + +Replace the per-variable removal tests (lines 243–280) with: + +```cpp + for (size_t k=0; k rmTol*errTol*vRange) { + if (debugParameters::debugAdapt) { + logFile.write(format( + "Adapt: no removal - error budget. j = %i, k = %i;" + " E/range = %g > %g") % + j % k % (E/vRange) % (rmTol*errTol)); + } + remove = false; + } + } +``` + +(The removal loop needs its own `dvector W;` if the insertion one is out of scope.) + +At the `removePoint` call site in the removal loop (where `removePoint(static_cast(j), y);` is called and `updated` is set, line ~335–345), add immediately after `removePoint(...)`: + +```cpp + dampLocal.erase(dampLocal.begin() + j); +``` + +At the end of `adapt()` (after the removal loop, before the final logging/return, line ~350), write the maintained copy back so callers see a consistent array: + +```cpp + dampVal = Eigen::Map(dampLocal.data(), dampLocal.size()); +``` + +3e. `python/ember/_ember.pxd` line 91: change + +``` + double vtol, dvtol, rmTol, dampConst, gridMin, gridMax +``` + +to + +``` + double errTol, rmTol, dampConst, gridMin, gridMax +``` + +3f. `python/ember/_ember.pyx` lines 295–296: replace the two assignments with + +```python + opts.errTol = self.grid.errTol +``` + +3g. `python/ember/input.py`, in `class Grid` (before `vtol`, line ~397), add: + +```python + #: Target relative accuracy of the solution on the adapted grid. The + #: estimated local truncation error of each state-vector component is + #: kept below ``errTol`` times that component's range, using an error + #: estimate that accounts for the order of the selected + #: ``general.convectionScheme``. The same value yields similar solution + #: accuracy under either scheme; the higher-order scheme needs fewer + #: grid points. For high accuracy, ``errTol = 5e-4``; for minimal + #: accuracy, ``errTol = 0.01``. + errTol = FloatOption(2e-3, min=0) +``` + +(Leave `vtol`/`dvtol` defined for now — G3 handles deprecation. They are simply no longer forwarded.) + +- [ ] **Step 4: Build and run the gtest suite** + +```bash +pixi run -- scons bin/unittest && ./bin/unittest --gtest_filter='GridAdaptation.*' +``` + +Expected: all `GridAdaptation` tests PASS, including the G1 ones. + +- [ ] **Step 5: Run the full test suite (C++ + Python)** + +```bash +pixi run test +``` + +Expected: PASS. Watch for: (a) Cython rebuild picking up the pxd change; (b) `test/python/test_config.py` or `test_flame_configs.py` referencing `vtol` — if a test sets `Grid(vtol=...)`, switch it to `errTol` with a comparable resolution (`vtol=0.12` ↔ `errTol=2e-3` provisionally). Report any such edits in the commit message. + +- [ ] **Step 6: Commit** + +```bash +git add src/grid.h src/grid.cpp src/readConfig.h python/ember/_ember.pxd python/ember/_ember.pyx python/ember/input.py test/test_gridAdaptation.cpp +git commit -m "convection: [G2] error-budget adaptation criterion replaces vtol/dvtol; dampVal kept consistent in adapt()" +``` + +--- + +### Task G3: Deprecation UX for vtol/dvtol + +**Files:** +- Modify: `python/ember/input.py` (Grid class lines ~397–405; `Config.validate()` line ~937) +- Modify: `python/ember/examples/example_laminarFlameSpeed.py` (line 26) +- Test: `test/python/test_config.py` + +**Interfaces:** +- Consumes: `Grid.errTol` option (G2); `Option.isSet` (set in `input.py:178` when a user passes the kwarg). +- Produces: `Config._warnDeprecated()` — prints warnings, returns nothing; called at the top of `Config.validate()`. + +- [ ] **Step 1: Write the failing tests** + +Add to `test/python/test_config.py` (match the file's existing import style; `Config` and `Grid` come from `ember.input`): + +```python +def test_deprecated_grid_tolerances_warn(capsys): + conf = input.Config(input.Grid(vtol=0.1, dvtol=0.15)) + conf._warnDeprecated() + out = capsys.readouterr().out + assert 'deprecated' in out + assert 'errTol' in out + + +def test_errtol_produces_no_warning(capsys): + conf = input.Config(input.Grid(errTol=1e-3)) + conf._warnDeprecated() + assert capsys.readouterr().out == '' + + +def test_absurd_errtol_warns(capsys): + conf = input.Config(input.Grid(errTol=0.9)) + conf._warnDeprecated() + assert 'errTol' in capsys.readouterr().out +``` + +(If the module is imported differently there — e.g. `from ember import input` vs `import ember`, follow the file. Do not add a new import style.) + +- [ ] **Step 2: Run to verify failure** + +```bash +pixi run -- python -m pytest test/python/test_config.py -v -k deprecated +``` + +Expected: FAIL — `Config` has no attribute `_warnDeprecated`. (If pytest must run via scons in this env, use `pixi run test` and read the pytest section.) + +- [ ] **Step 3: Implement** + +3a. `python/ember/input.py`, `class Grid`: replace the `vtol` and `dvtol` docstrings/options with: + +```python + #: Deprecated and ignored. Grid resolution is controlled by + #: :attr:`errTol`. + vtol = FloatOption(None, level=3) + + #: Deprecated and ignored. Grid resolution is controlled by + #: :attr:`errTol`. + dvtol = FloatOption(None, level=3) +``` + +3b. In `class Config`, add a method and call it first in `validate()` (line ~937): + +```python + def _warnDeprecated(self): + if self.grid.vtol.isSet or self.grid.dvtol.isSet: + print("WARNING: 'grid.vtol' and 'grid.dvtol' are deprecated and have" + " no effect.\n" + " Grid resolution is now controlled by the local-error" + " tolerance 'grid.errTol';\n" + " the same errTol gives similar accuracy for either" + " convection scheme.") + if self.grid.errTol.value is not None and self.grid.errTol.value > 0.5: + print("WARNING: 'grid.errTol' > 0.5 effectively disables grid" + " refinement.") +``` + +and in `validate()`: + +```python + def validate(self): + self._warnDeprecated() + error = False +``` + +3c. `python/ember/examples/example_laminarFlameSpeed.py` line 26: replace + +```python + Grid(vtol=0.1, dvtol=0.15, gridMin=5e-6, gridMax=0.001), +``` + +with + +```python + Grid(errTol=1.5e-3, gridMin=5e-6, gridMax=0.001), +``` + +(Provisional value — G6 revisits after calibration.) + +- [ ] **Step 4: Run the tests** + +```bash +pixi run -- python -m pytest test/python/test_config.py -v +``` + +Expected: all PASS, including the three new tests. + +- [ ] **Step 5: Commit** + +```bash +git add python/ember/input.py python/ember/examples/example_laminarFlameSpeed.py test/python/test_config.py +git commit -m "convection: [G3] deprecate vtol/dvtol with warnings; errTol docs and example update" +``` + +--- + +### Task G4: Convergence harness on the errTol ladder + +**Files:** +- Modify: `test/convergence/run_convergence.py` (docstring lines ~43–49; `RUNGS` lines 95–101; `_grid_kwargs` lines ~108–113; metadata lines ~230–231) +- Create: `test/convergence/analyze_settling.py` + +**Interfaces:** +- Consumes: `Grid.errTol` end-to-end (G2/G3); existing CLI (`--case`, `--scheme`, `--rung/--rungs`, `--outdir`, `--workdir`, `--retries`, `--list-rungs`). +- Produces: errTol-based `RUNGS`; result JSONs carrying `errTol` instead of `vtol`/`dvtol`; `analyze_settling.py` with `n_trajectory(case_dir) -> list[int]` (from `prof*.h5` file grid sizes) and `grid_settled(traj, tail_frac=0.25, tol_pts=3) -> bool`, used by G5/G6 analysis. + +- [ ] **Step 1: Replace the rung ladder** + +In `test/convergence/run_convergence.py` replace `RUNGS` (lines 95–101) with: + +```python +# errTol ladder, coarse -> fine, ~2.5x per rung. gridMax co-scales as in the +# Task 2.1 vtol ladder so the far field stays bounded. Rung 5 targets +# accuracy at or beyond the old vtol rung-5 (the P2.4 failure regime). +RUNGS = [ + dict(errTol=2.0e-2, gridMax=4.0e-4), # 0: coarsest + dict(errTol=8.0e-3, gridMax=2.5e-4), # 1 + dict(errTol=3.2e-3, gridMax=1.6e-4), # 2 + dict(errTol=1.3e-3, gridMax=1.0e-4), # 3 + dict(errTol=5.0e-4, gridMax=6.3e-5), # 4 + dict(errTol=2.0e-4, gridMax=4.0e-5), # 5: finest +] +``` + +Update `_grid_kwargs` (line ~110) to `kwargs = dict(errTol=r['errTol'], gridMax=r['gridMax'])`, the metadata dict (lines ~230–231) to record `'errTol': concrete.grid.errTol,` (drop the `dvtol` line), and the module docstring ladder description (lines ~43–49) to describe the errTol ladder. Grep the file for any other `vtol` references and update them. + +- [ ] **Step 2: Create the settling analyzer** + +Create `test/convergence/analyze_settling.py`: + +```python +""" +Grid-settling analysis for errTol-ladder runs: extracts the grid-size +trajectory from the profNNNNNN.h5 outputs of a case work directory and +tests whether the grid reached a plateau (the P2.4 failure signature is a +monotonically growing, never-settling grid). + +Usage: python analyze_settling.py [ ...] +""" +import sys +import os +import glob +import h5py + + +def n_trajectory(case_dir): + """Grid point count for each profile output, in time order.""" + files = sorted(glob.glob(os.path.join(case_dir, 'prof*.h5'))) + traj = [] + for f in files: + with h5py.File(f, 'r') as h: + traj.append(int(h['x'].shape[0])) + return traj + + +def grid_settled(traj, tail_frac=0.25, tol_pts=3): + """True if N varies by <= tol_pts over the last tail_frac of outputs.""" + if len(traj) < 8: + return False + tail = traj[int(len(traj) * (1 - tail_frac)):] + return max(tail) - min(tail) <= tol_pts + + +def main(): + for case_dir in sys.argv[1:]: + traj = n_trajectory(case_dir) + status = 'SETTLED' if grid_settled(traj) else 'NOT SETTLED' + print('%-60s N: %s -> %s (%d outputs) %s' % + (case_dir, traj[0] if traj else '-', + traj[-1] if traj else '-', len(traj), status)) + + +if __name__ == '__main__': + main() +``` + +Verify against an existing Phase-2 run directory before trusting it (a passing old run should report SETTLED; a P2.4 failing run, if its outputs are still in `build/test/convergence-work/`, should report NOT SETTLED). If profile files are absent for old runs, verify on the smoke run from Step 3 instead. + +- [ ] **Step 3: Smoke run** + +```bash +pixi run -- python test/convergence/run_convergence.py --case strained --scheme secondOrderLimited --rung 2 +pixi run -- python test/convergence/run_convergence.py --case strained --scheme firstOrderUpwind --rung 2 +pixi run -- python test/convergence/analyze_settling.py build/test/convergence-work/strained_secondOrderLimited_rung2 +``` + +Expected: both runs complete; result JSONs contain `errTol: 0.0032`; sol run reports SETTLED; sol N noticeably smaller than fou N at the same rung. + +- [ ] **Step 4: Commit** + +```bash +git add test/convergence/run_convergence.py test/convergence/analyze_settling.py +git commit -m "convection: [G4] errTol rung ladder + grid-settling analyzer" +``` + +--- + +### Task G5: Calibration of C_2 and the default errTol + +**Files:** +- Modify: `src/grid.cpp` (the `errCoeff` value in `setOptions`, if calibration demands), `python/ember/input.py` (Grid.errTol default) +- Create: `test/convergence/results/calibration-notes.md` (working notes; summary goes in the spec addendum in G6) + +**Interfaces:** +- Consumes: G4 harness; `plot_convergence.py` error-vs-reference computation (self-converged reference = finest completed rung per case/scheme, as in Task 2.2). +- Produces: final `errCoeff` constants and `Grid.errTol` default used by G6/G7. + +- [ ] **Step 1: Run the calibration rungs (1–4, all cases, both schemes)** + +```bash +for c in strained twin cylindrical; do + for s in firstOrderUpwind secondOrderLimited; do + pixi run -- python test/convergence/run_convergence.py --case $c --scheme $s --rungs 1 2 3 4 + done +done +``` + +Expected: all runs complete (rungs 1–4 are inside the previously-stable envelope). Use `--retries` default; note any retry in the notes file. + +- [ ] **Step 2: Compute QoI errors and the parity ratio** + +Using `plot_convergence.py` (adapt its loader if it still expects vtol keys — full plot updates happen in G6): for each case and rung, compute relative errors of `consumption_speed` and `peak_T` against the finest completed rung of the *same scheme*, then form `ratio(rung) = err_fou / err_sol` at matched errTol. + +- [ ] **Step 3: Adjust C_2 if parity is off** + +Decision rule: let `R` = geometric mean of `ratio` over cases and rungs (QoI = consumption_speed; sanity-check with peak_T). If `R` is within `[0.5, 2]`, keep `C_2 = 1/15`. Otherwise scale: sol error responds to `C_2` as `err_sol ∝ C_2^(2/3)`, so to multiply sol error by `R` (bringing the ratio to ~1), set + +``` +C_2_new = C_2 * R^(3/2) +``` + +Edit the `errCoeff` value in `src/grid.cpp` `setOptions` accordingly (update the comment with the calibrated value and this rationale), rebuild (`pixi run -- scons bin/unittest`, confirm `GridAdaptation.*` still pass — the unit tests do not depend on the exact constant beyond `HigherOrderNeedsFewerPoints`), and re-run rungs 2–3 for one case per scheme to confirm the ratio moved as predicted. + +- [ ] **Step 4: Choose the default errTol** + +From the sol error-vs-errTol curves, pick the errTol (round to one significant figure) where consumption-speed error ≈ 1e-4 and N ≈ 100 on the study cases (the owner's envelope). Set it as the `Grid.errTol` default in `python/ember/input.py` and update the docstring's "high accuracy"/"minimal accuracy" example values to bracket it (~5× tighter / ~5× looser). Record the measured (errTol, N, error) triplets in `test/convergence/results/calibration-notes.md`. + +- [ ] **Step 5: Run the python config tests and commit** + +```bash +pixi run -- python -m pytest test/python/test_config.py -v +git add src/grid.cpp python/ember/input.py test/convergence/results/calibration-notes.md +git commit -m "convection: [G5] calibrate errCoeff and default errTol against study cases" +``` + +--- + +### Task G6: Acceptance ladder, parity report, and the §P2.4 verdict + +**Files:** +- Modify: `test/convergence/plot_convergence.py` (vtol → errTol metadata keys, axis labels) +- Modify: `docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md` (results addendum §A) +- Modify: `.superpowers/sdd/progress.md` (ledger entry) + +**Interfaces:** +- Consumes: G4 harness + analyzer, G5 constants. +- Produces: the acceptance verdict and the errTol→QoI-error table (docs artifact). + +- [ ] **Step 1: Full ladder** + +```bash +for c in strained twin cylindrical; do + for s in firstOrderUpwind secondOrderLimited; do + pixi run -- python test/convergence/run_convergence.py --case $c --scheme $s + done +done +pixi run -- python test/convergence/analyze_settling.py build/test/convergence-work/*rung* +``` + +Expected: all 36 runs complete; every run reports SETTLED. + +- [ ] **Step 2: Evaluate the hard criterion** + +Identify the errTol rungs at which sol accuracy meets or exceeds the old vtol rung-5 accuracy (compare QoI errors against the Task 2.2 results in `test/convergence/results/`). The hard criterion: at those rungs (expected: rungs 4–5), strained and cylindrical sol runs **complete with a settling grid**. Record per-run: completed? settled? final N; convection CVODE steps per global step vs the P2.3 table (should be bounded, not diverging). + +**If any of these runs fails or fails to settle: STOP.** Write up the failure signature (grid trajectory, step counts, whether the grid settled — distinguishing spec §5's two contingencies: growth cap for grid creep vs σ-freeze for pure stiffness with a settled grid) in the spec addendum, commit what exists, and report to the owner for the contingency decision. Do not implement a contingency unprompted. + +- [ ] **Step 3: Parity and documentation tables** + +Update `plot_convergence.py` for the errTol metadata and produce: (a) error-vs-N per case/scheme/QoI; (b) error-vs-errTol per scheme (the parity view); (c) the errTol → measured QoI-error table (per case and scheme) destined for user docs; (d) sol/fou N-ratio at matched errTol. Parity acceptance: fou and sol QoI errors within ~2× at matched errTol across rungs 1–4 (drift per spec §2 is expected at the extremes). + +- [ ] **Step 4: Write the results addendum and update the ledger** + +Append `### A. Validation results (G6)` to the spec with: the hard-criterion verdict per configuration, parity table, errTol→error table, N-ratios, calibration summary from G5, and any anomalies. Update `.superpowers/sdd/progress.md` marking G1–G6 with commit ranges and the verdict. + +- [ ] **Step 5: Commit** + +```bash +git add test/convergence/plot_convergence.py test/convergence/results docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md .superpowers/sdd/progress.md +git commit -m "convection: [G6] errTol acceptance ladder — P2.4 verdict, parity + tol->error tables" +``` + +--- + +### Task G7: Baseline regression at new defaults and close-out + +**Files:** +- Modify: `test/convergence/README.md` (document the errTol ladder and settling analyzer) +- Modify: `.superpowers/sdd/progress.md` (final entry) +- Possibly modify: `python/ember/input.py` / `example_laminarFlameSpeed.py` (only if regression exposes a bad default; record why) + +**Interfaces:** +- Consumes: everything prior; Phase-0/1 baseline machinery (`test/convergence/run_baselines.py`, `compare_baselines.py`, `baselines-phase1/`). +- Produces: regression verdict against the amended spec §4 criterion (QoI scalars within 0.5% of phase-1 baselines; N same or fewer). + +- [ ] **Step 1: Run the baseline set at new defaults** + +```bash +pixi run -- python test/convergence/run_baselines.py --outdir test/convergence/results/baselines-errtol +pixi run -- python test/convergence/compare_baselines.py test/convergence/baselines-phase1 test/convergence/results/baselines-errtol +``` + +(Flags per each script's `--help`; run_baselines runs the standard example configs at library defaults, which now means `errTol` + `secondOrderLimited`.) Expected: all cases run to completion. + +- [ ] **Step 2: Evaluate the regression criterion** + +Acceptance (amended spec §4): consumption speed and peak T within 0.5% of the phase-1 baselines for every case; final N same or fewer than the phase-1 runs. `compare_baselines.py` thresholds were built for identical-config comparisons (~1e-6 floor) — read its report at the scalar level rather than pass/fail, and record the actual deltas. Known caveat from the ledger: `example_single` has ~14% termination-time scatter; judge it on scalars, not termination time, and note it. + +- [ ] **Step 3: Docs and ledger close-out** + +Update `test/convergence/README.md` (errTol ladder, analyzer, where the tol→error table lives). Add the final G7 ledger entry to `.superpowers/sdd/progress.md` including the regression deltas, and list the release-time items that remain (default-scheme flip in 1.7 note, `compare_baselines.py` species-mismatch loudness — unchanged from the Phase-2 pre-work list). + +- [ ] **Step 4: Commit** + +```bash +git add test/convergence/README.md test/convergence/results .superpowers/sdd/progress.md +git commit -m "convection: [G7] baseline regression at errTol defaults + close-out" +``` diff --git a/docs/superpowers/specs/2026-07-04-convection-discretization-design.md b/docs/superpowers/specs/2026-07-04-convection-discretization-design.md new file mode 100644 index 0000000..eccd951 --- /dev/null +++ b/docs/superpowers/specs/2026-07-04-convection-discretization-design.md @@ -0,0 +1,624 @@ +# Design: Higher-order convection discretization for Ember + +**Date:** 2026-07-04 +**Status:** Approved design, pending implementation +**Scope:** Convection operator (advective derivatives + continuity march), with a +conditional later phase for the diffusion operator. Conservative flux-form +rewrite (Approach C) documented as future work in the Appendix. + +## 1. Context and motivation + +Ember solves the 1D flame equations with Strang/balanced operator splitting +(`SplitSolver`), integrating convection, diffusion, and chemical source terms +separately. The spatial discretization is a legacy of fully-coupled 1D solvers, +where keeping the Jacobian tightly banded forces compact low-order stencils. +The splitting removes that constraint: the convection sub-problem is integrated +explicitly per-component (CVODE/Adams), so wider or nonlinear (limited) +stencils carry almost no structural cost. + +Current discretization: + +- **Convection** (`convectionSystem.cpp`): 1st-order upwind for all advective + derivatives (`U`, `T`, `Wmx`, each species `Y_k`); continuity (`rV`) marched + with a 1st-order rectangle rule from the anchor point `jContBC`. +- **Diffusion** (`diffusionSystem.cpp`): conservative 3-point flux-divergence + scheme, 2nd-order, tridiagonal, integrated with a custom BDF1/BDF2 solver + (Thomas algorithm). +- **Cross terms** (Soret, correction flux, enthalpy flux): 2nd-order + face-based, explicit, frozen over each split step. + +The 1st-order upwind convection is the dominant spatial error source. The grid +module's `dampVal` mechanism caps grid spacing based on the +convective/diffusive ratio specifically to suppress the numerical diffusion +this scheme generates — i.e., the current scheme forces grid refinement to +hide its own error. + +## 2. Goals and non-goals + +**Primary goal:** accuracy per grid point — obtain the same solution quality +with substantially fewer grid points by eliminating the O(h) numerical +diffusion of 1st-order upwind convection. + +**Goals:** + +- Replace 1st-order upwind advective derivatives with a limited, upwind-biased, + (mostly) 2nd-order scheme valid on the strongly nonuniform adaptive grid. +- Upgrade the continuity (`rV`) march from rectangle to trapezoidal quadrature. +- Make the scheme selectable via the config system; new scheme is the default; + legacy scheme retained bit-identical as `firstOrderUpwind`. +- Validate with grid-convergence studies covering all boundary-condition + paths: unbounded strained flame **and** twin/cylindrical flames + (ControlVolume BC, α=1 geometry, stagnation-point continuity anchor). + +**Non-goals (this phase):** + +- Diffusion operator changes — deferred to a conditional Phase 3, decided by + the Phase 2 convergence experiments. +- Conservative flux-form reformulation (Approach C) — see Appendix. +- Grid adaptation changes (`dampVal`/`dampConst` retuning is a Phase 2 + experiment, not a code change). +- Restoring/validating the quasi-2D path (known orphan; see §7). + +## 3. Numerical scheme + +### 3.1 Limited upwind advective derivative (interior nodes `j = 1..jj−1`) + +One-sided slopes at node `j`: + +``` +s⁻ = (y[j] − y[j−1]) / hh[j−1] +s⁺ = (y[j+1] − y[j]) / hh[j] +``` + +Limited node slope, **van Albada** limiter (default): + +``` +σ[j] = (s⁻ s⁺)(s⁻ + s⁺) / ((s⁻)² + (s⁺)²) if s⁻·s⁺ > 0 +σ[j] = 0 otherwise +``` + +van Albada is chosen over minmod/MC because it is smooth away from slope sign +changes, which matters because CVODE/Adams evaluates the RHS many times per +step and its step-size/order selection benefits from RHS smoothness. +(MC-limited weighted-central slope is a documented alternative if sharper +front resolution is ever needed.) + +Advective derivative by upwind-biased face reconstruction: + +``` +∂y/∂x |_j ≈ (ỹ_{j+1/2} − ỹ_{j−1/2}) / dlj[j] +``` + +with reconstructions from the upwind side of each face: + +- For `v[j] > 0`: `ỹ_{j+1/2} = y[j] + σ[j]·hh[j]/2`, + `ỹ_{j−1/2} = y[j−1] + σ[j−1]·hh[j−1]/2` +- For `v[j] < 0`: `ỹ_{j+1/2} = y[j+1] − σ[j+1]·hh[j]/2`, + `ỹ_{j−1/2} = y[j] − σ[j]·hh[j−1]/2` + +Properties (verify in unit tests): + +- 2nd-order at the node **regardless of grid nonuniformity**, given 2nd-order + slopes σ (Taylor expansion: the h² terms cancel in the face difference). +- Constant fields → derivative exactly 0. Linear fields → exact derivative + (limiter returns the exact slope when `s⁻ = s⁺`). +- Falls back to 1st-order upwind exactly where the limiter clips (extrema), + which is what boundedness of `Y ∈ [0,1]` requires. +- Stencil: 4 points (`j−2..j+1` for `v>0`, mirrored for `v<0`). + +### 3.2 Closures and special points + +- `σ[0] = σ[jj] = 0`: reconstructions at the outermost faces fall back to the + adjacent cell value (locally 1st-order, monotone). These are far-field + regions with small gradients. +- Boundary nodes `j=0` and `j=jj` are **unchanged**: ControlVolume/WallFlux + inflow balance, FixedValue/ZeroGradient suppression, and the 1st-order + one-sided outflow at `jj` all stay as-is. +- Upwind branch selection per node: `sign(rV[j])` in `ConvectionSystemUTW`, + `sign(v[j])` in `ConvectionSystemY`, exactly as today. The `j==0` forced + forward difference in the legacy loop is preserved in the legacy path. +- Stagnation point (`Zero`/`Temp` continuity BCs): no special handling beyond + the per-node branch; `|v| → 0` there so the advective term vanishes. The + `rV` linear seeding around `xVzero` is unchanged. +- Minimum grid size: scheme is well-defined for `nPoints ≥ 3`; kernel asserts. + +### 3.3 Trapezoidal continuity march + +Replace (current form, rectangle rule with face radius and left-node integrand): + +``` +rV[j+1] = rV[j] − hh[j] · rphalf[j] · (drhodt[j] + rho[j]·β·U[j]) +``` + +with the trapezoidal rule using node radii: + +``` +S[j] = drhodt[j] + rho[j]·β·U[j] +rV[j+1] = rV[j] − hh[j]/2 · (r[j]·S[j] + r[j+1]·S[j+1]) +``` + +applied consistently to the forward and backward marches from `jContBC` in all +continuity-BC branches. At the axis (α=1, `r[0]=0`) the integrand vanishes +naturally. + +The trapezoidal march is **tied to the same scheme option** as the derivative +upgrade: `firstOrderUpwind` keeps the rectangle rule so the legacy path stays +bit-identical. (Accepted trade-off: A/B comparisons bundle the derivative and +march upgrades.) + +### 3.4 Quasi-2D bug fix (behavior change) + +In `ConvectionSystemY::f()` with `quasi2d == true`, `update_v()` is never +called, so the upwind test `if (v[j] < 0)` reads **uninitialized memory** and +the upwind direction is arbitrary. The new kernel takes the advecting velocity +explicitly; the quasi-2D branch fills a node-wise velocity array from +`vrInterp` and passes it in, fixing the bug as a side effect. Quasi-2D results +may change. Per project decision, quasi-2D is an orphaned configuration: +behavior changes there are acceptable and it is not a merge blocker (§7). + +## 4. Architecture + +**Approach chosen:** shared derivative kernel ("Approach B") — one small +component used by both convection system classes. Rejected alternatives: +in-place duplicated stencils in each `f()` ("Approach A", violates DRY across +4–5 call sites); conservative flux-form framework ("Approach C", deferred — +see Appendix). + +### 4.1 New component: `ConvectionDifferencer` + +New files `src/convectionDifferencer.h` / `.cpp`: + +```cpp +class ConvectionDifferencer +{ +public: + enum class Scheme { FirstOrderUpwind, SecondOrderLimited }; + + void setScheme(Scheme s); + void resize(size_t nPoints); // sizes the σ scratch vector + + //! Advective derivative dy/dx at nodes 0..jj-1, upwind branch chosen + //! per-node from sign(v[j]). Right-boundary node handled by callers. + void computeDerivatives(const dvec& y, const dvec& v, + const OneDimGrid& grid, dvec& dydx); +}; +``` + +- `FirstOrderUpwind` path reproduces the existing loops **bit-identically**, + including the forced forward difference at `j=0`. +- `SecondOrderLimited` path: one pass to compute σ, one pass for the face + differences. `dydx[0]` is set to 0 in this path (unused by callers). +- Unit-testable in isolation against analytic functions on synthetic + nonuniform grids. + +### 4.2 Call sites + +- `ConvectionSystemUTW::f()`: three kernel calls (`U`, `T`, `Wmx`) with + velocity `rV`, replacing the inline upwind loop. Trapezoidal `rV` march + implemented in-place in `f()` (continuity logic, not a derivative), + gated on the scheme. +- `ConvectionSystemY::f()`: one kernel call with `v` (quasi-2D: node-wise + `vr` array from `vrInterp`). `ydot` assembly, BC rows, and `splitConst` + handling untouched. +- **Threading:** each `ConvectionSystemUTW` / `ConvectionSystemY` instance + owns its differencer (species systems run in parallel under TBB; per-system + scratch avoids sharing). Cost: two scratch `dvec`s per system. + +### 4.3 Config plumbing (follows `splittingMethod` pattern) + +- `python/ember/input.py`: + `General.convectionScheme = StringOption("secondOrderLimited", ("firstOrderUpwind",), level=2)` + with a docstring noting the limited scheme is 2nd-order in smooth regions + with local 1st-order fallback at extrema. +- `python/ember/_ember.pxd` / `_ember.pyx`: declare and assign the string. +- `src/readConfig.h`: `std::string convectionScheme;` member. +- `ConvectionSystemSplit::setTolerances(options)` (already receives + `ConfigOptions`, already called from `FlameSolver::initialize`) parses the + string to the enum once; `resize()` / `configureSolver()` propagate it to + `utwSystem` and each `speciesSystems[k]`. Unknown strings throw at startup. + +### 4.4 Explicitly untouched + +`DiffusionSystem`, `TridiagonalIntegrator`, `SourceSystem`, `SplitSolver`, +cross-term computation (`updateCrossTerms`), and all grid adaptation logic. + +## 5. Edge cases and risks + +| Case | Handling | +|---|---| +| Extrema / steep fronts | Limiter clips σ → local 1st-order fallback; `Y` boundedness preserved; `correctMassFractions()` remains as backstop | +| Stagnation point | Per-node upwind branch as today; term vanishes as `\|v\|→0`; `xVzero` seeding unchanged | +| `j=1` needs `σ[0]`; `j=jj−1` needs `σ[jj]` | Defined as 0 — no out-of-bounds stencil | +| Small grids (`nPoints` ≈ 4–5) | Well-defined for `nPoints ≥ 3`; kernel asserts | +| CVODE/Adams step-size behavior vs. limiter nonsmoothness | van Albada is C¹ away from sign changes; monitor `getNumSteps()` in A/B runs — step-count blowup is a pre-merge red flag | +| Regression drift | Existing Python tests anchor to physical values (Cantera equilibrium); expected to pass under new default; verify both schemes | +| Quasi-2D behavior change | Expected (bug fix §3.4); quasi-2D is an orphan configuration with no automated tests — acceptable, not a merge blocker | + +## 6. Testing and validation + +### 6.1 Unit tests (`test/test_convectionDifferencer.cpp`, gtest) + +- Exactness on constant and linear fields (both schemes). +- Observed 2nd-order convergence of `SecondOrderLimited` on smooth profiles + over randomized nonuniform grids (spacing ratios up to `uniformityTol`). +- No-new-extrema property on monotone data. +- Bit-identical match of `FirstOrderUpwind` against a copy of the legacy loop. +- Upwind-branch correctness for mixed-sign velocity fields. + +### 6.2 Regression tests + +- Existing C++ (gtest) and Python (`test/python/`) suites pass with **both** + scheme settings. + +### 6.3 Example-based baselines (pre-implementation) + +The unit test suite is known to be incomplete; the examples in +`python/ember/examples/` serve as additional regression indicators: + +1. **Before any code changes**, run a curated subset on current `main` and + record baselines (final profiles, flame speed / consumption speed, heat + release rate, run success): + `example_single`, `example_diffusion`, `example_twin`, + `example_cylindrical_outward`, `example_cylindrical_inward`, + `example_laminarFlameSpeed`. +2. After Phase 1: rerun with `firstOrderUpwind` — results must match baselines + to within run-to-run reproducibility (legacy path is bit-identical; + residual differences only from thread scheduling). +3. Rerun with `secondOrderLimited` — expect small, physically consistent + shifts; large or unphysical deviations are a red flag. + +Baseline artifacts and comparison scripts live in `test/convergence/` (shared +with §6.4) with a README documenting how to regenerate them. + +### 6.4 Grid-convergence studies (Phase 2) + +Scripted and rerunnable in `test/convergence/`: + +- **Case A:** unbounded strained premixed H₂ flame (FixedValue/ZeroGradient + BCs). +- **Case B:** twin flame (ControlVolume left BC) and/or cylindrical flame + (α=1, `rphalf` weighting) — exercises the remaining BC and geometry paths. + +Protocol: sweep grid tolerances (`vtol`, `dvtol`, `gridMax`) to produce a +resolution ladder; compare consumption speed and peak temperature vs. N for +`firstOrderUpwind` vs. `secondOrderLimited`, against a fine-grid reference. +Include a trial with relaxed `dampConst` to quantify the achievable grid +coarsening. Record CVODE step counts for both schemes. + +## 7. Phasing + +- **Phase 0 — Baselines:** run and store example baselines (§6.3) from + unmodified `main`. No code changes. +- **Phase 1 — Convection upgrade:** kernel + call-site integration + config + plumbing + unit tests + regression parity + baseline comparison. Mergeable + on its own. +- **Phase 2 — Convergence studies:** scripts + analysis (§6.4). Produces the + **decision gate for Phase 3**: does diffusion error dominate total error at + the target (coarsened) resolutions? +- **Phase 3 — Diffusion upgrade (conditional on Phase 2):** + - *(a) minimal:* harmonic-mean face diffusivity within the existing 3-point + tridiagonal structure; or + - *(b) full:* 5-point 4th-order conservative flux stencils on the nonuniform + grid + pentadiagonal extension of the BDF integrator (banded Thomas, + still O(N)). + Design details intentionally deferred until the gate is passed; only the + decision criteria are fixed now. + +## Appendix A: Future path — conservative flux-form framework (Approach C) + +Out of scope for this effort, but on the radar as a concern with the current +formulation. Recorded here so later work can pick it up. + +**Motivation.** The advective-form split operator (`∂y/∂t = −v ∂y/∂x + C`) +preserves constant fields trivially but is not discretely conservative: +species mass and enthalpy transport are not telescoping sums, so conservation +errors appear at the level of truncation error and interact with the +splitting constants. A face-flux (finite-volume) formulation would make +convection, diffusion, and the cross-term fluxes (jFick, jSoret, jCorr — +already face-based quantities in `updateCrossTerms`) share one machinery and +be conservative by construction. + +**Sketch.** + +1. **Staggered mass flux:** the continuity march already produces `rV` by + integrating between nodes; reinterpret `rV` as a *face* quantity + (`rV_{j+1/2}`), making the discrete continuity statement exact per cell: + `(rV_{j+1/2} − rV_{j−1/2}) = −dlj_j · r_j · (drhodt + ρβU)_j`. +2. **Conservative update:** evolve `ρφ` (φ ∈ {Y_k, h, ...}) as + `∂(ρφ)/∂t = −(1/r) d(rVφ̃)/dx + ...` with φ̃ the limited upwind face + reconstruction from §3.1 — the same reconstruction machinery is reused. +3. **Constant preservation:** with fluxes `rV_{j+1/2}·φ̃_{j+1/2}` and the + discrete continuity identity above, a constant φ field yields + `∂(ρφ)/∂t = φ·∂ρ/∂t` exactly — the compatibility condition that makes + conservative form safe under nonzero velocity divergence. This identity + is the key invariant to unit-test. +4. **Complications to resolve when taken up:** + - The `U` (momentum) equation has source structure (`−U²`, strain terms) + and is naturally non-conservative; it can stay in advective form. + - Splitting constants (`splitConst*`) are currently additive in `∂y/∂t`; + in conservative variables they become additive in `∂(ρφ)/∂t`, changing + how `SplitSolver` computes deltas and rebalancing terms. + - Density is not a state variable of the convection sub-problem (it is + reconstructed from `T`, `Wmx`); a conservative update of `ρφ` needs a + consistent in-step model for `ρ(t)` — likely the same `drhodt` frozen + field used by the continuity march. + - Boundary closures (ControlVolume, WallFlux) are already flux balances + and map naturally; ZeroGradient/outflow need one-sided flux closures. +5. **Suggested migration order:** species equations first (linear in φ, most + to gain from conservation), then energy, leaving `U` advective. Reuse + `ConvectionDifferencer`'s reconstruction internals by exposing the face + values `ỹ_{j±1/2}` (a natural refactor seam already anticipated by the + kernel design). + +## Appendix B: Decisions log + +| Decision | Choice | Rationale | +|---|---|---| +| Primary goal | Accuracy per grid point | Fewer points for same quality; enables coarser adaptive grids | +| Scope | Convection now; diffusion by experiment | Convection is 1st-order (dominant error); diffusion already 2nd-order | +| Scheme family | Limited 2nd-order upwind (MUSCL-type) | Bounded, robust, cheap stencil, standard for flame codes | +| Limiter | van Albada (default) | Smooth RHS for CVODE/Adams step-size control | +| Config | `convectionScheme` option; new default `secondOrderLimited`; legacy `firstOrderUpwind` retained bit-identical | A/B studies + rollback safety | +| Option naming | `secondOrderLimited` / `firstOrderUpwind` | States order up front; "Limited" flags local 1st-order clipping | +| Continuity march | Trapezoidal, tied to scheme option | 2nd-order; keeps legacy path bit-identical | +| Architecture | Shared kernel (Approach B) | DRY across UTW/species/quasi-2D call sites; unit-testable | +| Approach C | Deferred; documented in Appendix A | More than the current goal requires; concern noted for future | +| Validation | Grid convergence on strained + twin/cylindrical flames; example baselining | Covers all BC paths; compensates for incomplete unit suite | +| Quasi-2D | Bug fix accepted; behavior change acceptable | Orphan configuration, no tests, not a merge blocker | + +## Phase 2 findings (Task 2.2 convergence study) + +*Appended by the Task 2.2 analysis stage. Sections above are unchanged. All +numbers below are reproducible from the committed JSONs in +`test/convergence/results/` (main ladder) and +`test/convergence/results/diagnostics/` (anomaly probes); the matrix, the +failures, and the plots are documented in +`.superpowers/sdd/task-2.2-runs-report.md`. Runs were produced at commit +`f38cfc31`, `nThreads=1` (deterministic).* + +**Method / reference convention.** Error is measured against the finest +*completed* `secondOrderLimited` (sol) run per case, matching +`plot_convergence.py` (strained: rung 4, N=223; twin: rung 5, N=525; +cylindrical: rung 3, N=187). This is a **self-reference**: sol's own error is +computed against itself, which understates sol's absolute error near the +reference N and inflates fitted sol orders. For strained and cylindrical the +sol ladder is also **truncated** (4 completed rungs each; §P2.4), so the sol +order estimates for those two cases rest on 4 and 3 points respectively and +should be read as "at least 2nd-order, converging fast," not as precise +orders. Two facts partly offset the self-reference worry for the scalar +*values*: (1) `firstOrderUpwind` (fou) approaches sol's converged value from +below in every case, and (2) the two schemes agree on the continuum limit to +≤0.05% on consumption_speed — so the finest-sol value is a sound truth proxy +even where its own error bar is unquantified. + +### P2.1 Observed convergence orders + +Log-log least-squares fit of relative error vs. N (order = −slope). "n pts" +notes how many ladder points entered the fit (reference run excluded). + +| case | metric | sol order | fou order | +|---|---|---|---| +| strained | consumption_speed | 2.58 (4 pts) | 1.13 (6 pts) | +| strained | peak_T | *noise floor* (4 pts) | 0.94 (6 pts) | +| twin | consumption_speed | 3.07 (5 pts) | 0.95 (6 pts) | +| twin | peak_T | *noise floor* (5 pts) | 0.54 (6 pts) | +| cylindrical | consumption_speed | 3.18 (3 pts) | 1.55 (6 pts) | +| cylindrical | peak_T | *noise floor* (3 pts) | 1.06 (6 pts) | + +- **fou behaves as ~1st-order** on both metrics in all cases (0.5–1.6), + consistent with its O(h) numerical diffusion. +- **sol consumption_speed fits are ≥2.5**, i.e. *at least* 2nd-order. The + absolute value is inflated by the self-reference and truncated ladders and + should not be quoted as a precise order — the honest statement is "sol is + at least 2nd-order and converges much faster than fou." +- **sol peak_T is at the noise floor** (relative error 1e-5…1e-4, + non-monotonic) at *every* rung including the coarsest — it is grid-converged + before the ladder even starts, so no order is extractable (the tabulated + −1.37/1.65/1.93 are fits to noise and are meaningless). + +### P2.2 Error magnitude and grid-size reduction at matched error + +The order fits understate the real result; the per-point *error magnitude* is +the headline. Relative error at the coarsest sol grid vs. the best (finest) +fou grid: + +| case | metric | sol @ coarsest | fou @ finest | grid reduction at matched error | +|---|---|---|---|---| +| strained | consumption_speed | 0.62% @ N=55 | 1.07% @ N=360 | **>6.5×** (fou's finest never reaches sol's coarsest accuracy) | +| strained | peak_T | 0.002% @ N=55 | 0.30% @ N=360 | **≫7×** (fou is ~100× less accurate even at finest) | +| twin | consumption_speed | 0.30% @ N=76 | 0.27% @ N=531 | **~7×** (fou needs ~N=500 to match sol's N=76) | +| twin | peak_T | 0.01% @ N=76 | 0.08% @ N=531 | **≫7×** (fou never matches within the ladder) | +| cylindrical | consumption_speed | 0.69% @ N=64 | 0.03% @ N=449 | **~1×** (fou's cs converges quickly here; no sol advantage) | +| cylindrical | peak_T | 0.05% @ N=64 | 0.12% @ N=449 | **>7×** (fou never matches within the ladder) | + +**Reading:** the "accuracy per grid point" goal (§2) is strongly met for +**peak_T in all three cases** (sol is grid-converged at the coarsest grid; +fou never catches up within the tested ladder) and for **consumption_speed in +strained and twin** (~7× fewer points for matched error). The one honest +exception is **consumption_speed in the cylindrical case**, where fou's +consumption speed also converges quickly and sol shows no meaningful per-point +advantage on that single metric (its peak_T advantage there is still large). +So the win is real and consistent but not uniform across every (case, metric) +cell. + +### P2.3 CVODE step-count / limiter-smoothness comparison (spec §5) + +Total convection CVODE steps, sol/fou ratio along the ladder (matched N): + +| case | rung0 | rung1 | rung2 | rung3 | rung4 | rung5 | +|---|---|---|---|---|---|---| +| strained | 1.11 | 1.17 | 1.23 | 1.66 | 1.88 | *sol failed* | +| twin | 0.88 | 1.06 | 1.14 | 1.24 | 2.36 | 2.76 | +| cylindrical | 1.06 | 1.12 | 1.28 | 1.29 | *sol failed* | *sol failed* | + +The limited scheme's convection cost **grows super-linearly with refinement** +in every case — the sol/fou ratio rises monotonically from ~1 at the coarsest +grid. In `twin` (the only case where sol completes the whole ladder) it +plateaus at ~2.8× and the run is fine: an **elevated but survivable** +stiffness cost, directly attributable to the limiter's reduced RHS smoothness +(spec §5). In the two high-strain cases the cost does not plateau — it +diverges into the CVODE failure of §P2.4. Per-*global*-step convection counts +from the logs make the divergence concrete: twin sol at N=525 sits at a stable +~1,600 steps/global-step (vs. ~400 for fou); the failing strained sol rung 5 +climbs 350→3,900 as its grid grows 350→505, and the failing cylindrical sol +rung 4 climbs into the 10,000–16,000 range, immediately before CVODE quits +(fou at comparable N stays at 70–720). **This is the spec §5 "step-count +blowup" that was pre-registered as a pre-merge red flag; it has triggered.** + +### P2.4 Anomaly: deterministic CVODE failure at the finest rungs + +**Facts (data shows).** `secondOrderLimited` fails deterministically with +`CVODE Integrator had too many errors` at strained rung 5 and cylindrical +rungs 4–5 (each failing every attempt across two invocations, `nThreads=1`). +`firstOrderUpwind` completes those same rungs at identical tolerances; `twin` +is unaffected for both schemes. In **every failing run** the adaptive grid +grows monotonically and never settles (strained rung 5: 167→505 across 23 +regrids; cylindrical rung 4: 108→408) while the per-step convection CVODE +count climbs in lockstep, both diverging together in the final regrids before +the integrator gives up. In **every passing run** (both schemes, including +`twin` sol at N=525) the grid overshoots then plateaus at a stable point +count. Cells are nowhere near the `gridMin` floor (smallest ~2.3e-5 vs. floor +5e-7); refinement is driven by `vtol`/`dvtol` curvature demand around the +sharpening front. + +**Diagnostic probes** (analysis-only, no `src/` edits; JSONs in +`results/diagnostics/`): + +- **Grid frozen** (rung-5 tolerances, `regridStepInterval=1e9`, + `regridTimeInterval=1e30`): **completes**, bounded convection cost (~42 + steps/global-step, N=100). The failure *requires the grid to keep + refining* — a non-refining grid at the same tolerances integrates fine. +- **Intermediate "rung 4.5"** (`vtol=0.040, dvtol=0.065, gridMax=5.0e-5`): + **completes** at N=269 with converged scalars (consumption_speed 0.35915, + peak_T 1558.92) and a settled grid — a stable fixed point exists just below + rung 5. +- (`Debug(regridding=False)` was found to be only a verbose-print toggle, not + an adaptation switch, so that probe merely reproduced the failure + identically — a useful determinism confirmation.) + +**Hypotheses weighed.** + +- *H1 — intrinsic limiter stiffness* (limiter non-smoothness stiffens the + convection RHS): **supported but survivable.** twin's stable ~2.8× step-count + elevation and sol>fou counts everywhere show it is real; it is the + *mechanism* by which a run eventually exceeds CVODE's error budget, not by + itself the trigger. +- *H2 — grid-adaptation feedback* (sol's sharper profiles keep triggering + regrids): **best-supported as the proximate trigger.** The grid-frozen probe + removes the failure; the monotonic non-settling grid growth is present in + exactly the failing runs and absent in every passing run. +- *H3 — tolerance ladder simply too tight:* **refuted.** fou completes all + rungs at identical tolerances with a settled grid, so the tolerances are not + intrinsically unreasonable. + +**Best-supported mechanism.** At the finest tolerances in high-strain flames +the low-numerical-diffusion limited scheme has **no stable grid fixed point**: +each refinement sharpens the resolved front (by design — that is the accuracy +gain), which both re-triggers refinement (interior insertion near the front; +boundary removal blocked by the `boundaryTolRm`=1e-5 flatness test) *and* +stiffens the convection sub-integration (H1), a positive feedback that +diverges until the per-step CVODE count exceeds its error budget and the +integrator quits. The threshold sits between "rung 4.5" (N=269, stable) and +rung 5 for strained. This is an **edge-of-stability phenomenon at the finest +one or two rungs, not a blanket breakdown** — and it is outside the *default* +operating envelope (default `vtol`=0.12 is coarser than rung 2; the failures +are at `vtol`=0.033–0.05, 2.4–3.6× tighter). + +**What would resolve it (analysis-level, not a decision).** A durable fix is +code-level: (a) smooth the limiter near extrema and/or freeze σ within a +convection sub-step so the RHS CVODE sees is smoother (spec §5's own +hypothesis); or (b) a grid-adaptation guard that denies the runaway a foothold +(cap growth per regrid / add removal hysteresis). A definitive H1-vs-H2 +isolation would need a run on a *fixed fine* grid (frozen at N≈500), which the +current harness cannot seed without a `src/` change. + +**Ruled out: the QSS chemistry integrator (post-review diagnostic, +2026-07-05).** All study runs used the default `chemistryIntegrator='qss'`. +Re-running strained/sol/rung 5 with `chemistryIntegrator='cvode'` (everything +else identical) reproduces the failure with the same signature — grid climbing +496→537 without settling, per-global-step convection CVODE counts ~2600–2900, +and the error artifact `err_convectionIntegration.h5` naming the convection +integrator. The failure is chemistry-integrator-independent; the mechanism +above stands. + +### P2.5 dampConst trial (strained sol, dampConst 7 → 15) + +Grid-point count is **identical point-for-point** (55/75/115/145/223 at rungs +0–4) between the default `dampConst=7` and the relaxed `dampConst=15`; rung 5 +fails under both. **No additional coarsening headroom** from relaxing +`dampConst` for this case — the point count is governed by `vtol`/`dvtol`, not +the removal-damping term, at these strain/tolerance settings. The relaxed +value also did not rescue rung 5, consistent with §P2.4 (the failure is a +convection-integrator robustness issue, not a grid-oscillation/damping one). + +### P2.6 Phase 3 gate assessment + +*Gate criterion (from the plan): "does diffusion error dominate at target +resolutions? — if `secondOrderLimited` error-vs-N flattens toward +2nd-order-diffusion-limited behavior while convection refinement no longer +helps, the gate opens."* + +- **The flattening signature is present.** sol's peak_T is grid-converged to + ≤0.05% at the coarsest grid in all three cases, and sol's consumption_speed + is within ~0.3–0.7% at the coarsest grid and flat thereafter. Refining the + convection grid beyond N≈100–150 changes the sol scalars negligibly — + convection refinement no longer helps. +- **Inference, with a caveat.** Because convection error is exhausted at + coarsened target resolutions, the residual error there is *not* + convection-limited; the 2nd-order diffusion operator is the leading + remaining term, so diffusion error plausibly dominates. This is **inferred + from convection-error exhaustion plus cross-scheme agreement, not measured** + — the study did not A/B the diffusion scheme, so "diffusion dominates" is a + well-motivated inference, not a direct measurement. The self-referenced + metric also means the *absolute* error floor at target resolution is not + quantified. +- **Independent robustness caveat.** The §5 step-count red flag has triggered + (§P2.3–P2.4). This concerns the *convection scheme's* robustness under + refinement, which is orthogonal to the diffusion-dominance gate criterion — + it neither opens nor closes the gate, but it means Phase 2 is **not a clean + bill of health** for the limited scheme at tight tolerances. + +### P2.7 Recommendation (decision is the project owner's) + +1. **Phase 3 gate: recommend OPEN on the diffusion-dominance criterion.** + Convection error is exhausted at coarsened target resolutions and further + convection refinement no longer helps, so a diffusion-accuracy upgrade is + the next available lever. Proceed to the Phase 3 brainstorming/design pass + (per the plan, a fresh scoped spec — do not improvise Phase 3 from the + one-paragraph sketch). +2. **Condition the gate on resolving the §5 tight-tolerance CVODE robustness + bug (§P2.4).** A convection scheme that *diverges* under grid refinement + (rather than converging) is a latent robustness hazard even though it sits + outside the default coarse-grid operating envelope, and it is exactly the + red flag the spec pre-registered. Recommendation: fix it (option (a) or (b) + above, chosen via a short design pass) **before Phase 3 diffusion work + lands**, and — if the limited scheme ships as the default in the Phase 1 + merge — record it as a known limitation / release note in the meantime. + This is a convection-scheme item, not a reason to keep the Phase 3 gate + closed. +3. **dampConst: no action.** It yields no additional coarsening headroom for + the strained case (§P2.5). + +**Decision (project owner, 2026-07-05): Phase 3 gate OPEN.** The practically +useful accuracy envelope is scalars (flame speed, peak T) to ~1e-4, perhaps +slightly tighter to follow transients longer between regrids; sol reaches that +at N≈100, and a diffusion upgrade that reduces N further is judged worth +pursuing. The tight-tolerance CVODE robustness issue (§P2.4) is to be +addressed via the recommended short design pass — the QSS chemistry integrator +was tested and ruled out as a cause (§P2.4 diagnostic note), so the fix +options remain limiter smoothing / σ-freezing and/or grid-adaptation guards +(possibly revised refinement criteria). Phase 3 planning proceeds per the +plan's process requirement (fresh brainstorming/design pass, then concrete +plan tasks). + +**Design-pass scoping (project owner, 2026-07-05):** the design pass should +evaluate **monitor-function / error-equidistribution grid adaptation** — the +user specifies a dimensional error density rather than guessing `vtol`/`dvtol` +relative-change tolerances — as the primary candidate, weighed against the +narrower hysteresis + per-regrid-growth-cap patch. Rationale: it is more +intuitive for users (an actual error scale, though not a full QoI +specification), and a fixed total-error budget removes the unstable +per-interval relative test at the root of the §P2.4 runaway. Full +adjoint/QoI-driven refinement is deliberately out of scope for Ember (no +steady residual formulation); that idea is earmarked for Cantera, whose 1D +solver is already a steady Newton method with an assembled Jacobian. diff --git a/docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md b/docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md new file mode 100644 index 0000000..ea8eebc --- /dev/null +++ b/docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md @@ -0,0 +1,428 @@ +# Error-based grid adaptation (equidistribution design pass) + +**Date:** 2026-07-05 +**Branch:** `convection-scheme` +**Status:** Design approved by project owner; supersedes the vtol/dvtol +adaptation criteria as the robustness/Phase-3-precondition design pass +called for in the convection spec addendum §P2.7 and the SDD ledger +scoping note. + +**Amended 2026-07-05 (pre-plan):** (1) error-estimate exponent corrected +from `h^p` to `h^(p+1)` — the approved `h^p` form has units of v/length +and cannot be compared to `errTol·range(v)`; the corrected form is the +standard degree-p interpolation-error bound and strengthens the +fixed-point argument. (2) A minimal fix for a pre-existing bug is in +scope: `adapt()`'s damping criterion reads `dampVal` after +`updateValues()` resizes it (Eigen resize does not preserve contents), +i.e. uninitialized values once a point has been inserted. +**RETRACTED 2026-07-06 (final whole-branch review):** this diagnosis +was wrong — `addPoint()`/`removePoint()` already maintained the +`dampVal` member in lockstep with the grid (spline-interpolated insert +/ erase respectively; see `git show 5d4febe:src/grid.cpp`), so +`updateValues()`'s resize was always same-size (a documented Eigen +no-op) and no uninitialized read ever occurred. The shipped +`dampLocal` working copy (§2) is defensive hardening, not a bug fix; +see the retraction note in §2 for what it actually changes. (3) The +regression criterion is restated in accuracy-envelope terms (the ~1e-6 +reproducibility floor only applies to identical configurations, which a +default-tolerance change is not). + +## 1. Problem and goals + +Two problems, one root cause: + +1. **§P2.4 CVODE runaway.** At tight `vtol`/`dvtol`, `secondOrderLimited` + fails deterministically (strained finest rung, cylindrical finest two): + the grid refines monotonically without settling while convection CVODE + step counts diverge. Diagnosed mechanism: the relative-change tests are + *scale-free* — `|v[j+1]-v[j]| > vtol·range(v)` compares adjacent-point + jumps, and `range(dv)` itself grows as the resolved front sharpens — so + refinement can re-trigger indefinitely. `firstOrderUpwind` masks this + with numerical diffusion. +2. **Tolerances don't mean accuracy.** `vtol`/`dvtol` are resolution + heuristics: the same values produce very different solution accuracy + for the two convection schemes, so users comparing schemes (or carrying + old tolerance habits forward) draw wrong conclusions and over-refine. + +**Goals:** + +- A single user tolerance with *accuracy* semantics: same value → similar + QoI accuracy under either convection scheme, with the higher-order + scheme using fewer points. This makes the new scheme's benefit directly + visible and prevents old-tolerance carry-forward. +- Structurally remove the §P2.4 runaway: an error-budget criterion has a + grid fixed point by construction (per-cell error shrinks as h^(p+1) + while the derivative estimate converges to the true profile's finite + value). + +**Owner decisions incorporated:** + +- Tolerance semantics: **range-normalized relative** local error (one + dimensionless knob; no per-species atol; near-zero minor species + handled by the existing `absvtol` floor). +- Migration: **replace with deprecation** — new criterion is the only + documented path; `vtol`/`dvtol` parse with a warning and are ignored. +- Robustness: fixing the §P2.4 failures is a **hard acceptance + criterion**; limiter σ-freeze/smoothing is in scope as a contingency if + grid changes alone don't cure them. +- Full equidistribution remesh and adjoint/QoI refinement rejected / + out of scope (QoI work earmarked for Cantera). + +## 2. Error estimator and adaptation criterion + +For each adapted variable `v_k` and grid interval `j`: + +``` +E[k][j] = C_p · h_j^(p+1) · W[k][j] +``` + +- `p` = convection scheme spatial order: 1 (`firstOrderUpwind`), + 2 (`secondOrderLimited`). +- `W[k][j]` estimates `|d^(p+1) v_k / dx^(p+1)|` near interval `j`, + built by repeated application of the existing nonuniform + first-derivative stencils (`cfp/cf/cfm`, already computed in + `adaptGrid`): `dv` as today, divided differences of `dv` for the + second derivative, once more for the third when `p = 2`. +- **Max-filter over ±1 neighboring intervals** applied to `W` to control + divided-difference noise near sharp fronts; biases conservatively + toward refinement and prevents monitor flicker. At domain ends, the + nearest interior value is used where a stencil application loses a + point. + +**Insertion** (replaces the two tests at `grid.cpp:123` and +`grid.cpp:133`): + +``` +insert if E[k][j] > errTol · range(v_k) +``` + +The `range(v_k) < absvtol` minor-species skip is unchanged. The dvtol +gradient test is *subsumed*, not ported — the (p+1)-th derivative +measures what it stood in for. + +**Removal** (same hysteresis structure as today): remove point `j` only +if the merged interval's error `E_merged[k][j]` (evaluated with +`h = hh[j]+hh[j-1]`) is below `rmTol · errTol · range(v_k)` for all `k`. +Merging ≈doubles `h`, so `E_merged ≈ 2^(p+1) ×` the sub-interval +errors — hysteresis is inherently stronger than the old criterion; +`rmTol` keeps its current role and default. + +**Calibration.** `C_p` start at the classical interpolation-error +bounds — `C_1 = 1/8` (piecewise-linear), `C_2 = 1/15` (≈ piecewise- +quadratic) — and receive one empirical calibration pass on the three +study cases (strained/twin/cylindrical), chosen so matched `errTol` +yields matched measured QoI error (consumption speed, peak T) across +schemes at the practical operating point. Exact parity at *every* +tolerance is not achievable with schemes of different order: with this +monitor, QoI error scales ≈ `errTol^(p/(p+1))`, so the cross-scheme +error ratio drifts slowly (≈ `errTol^(1/6)`) away from the calibration +point. The measured `errTol` → QoI-error table (§4) documents the +actual mapping; the ~2× parity band in §4 covers the drift over the +practical tolerance range. + +**Stated assumption.** For `p = 2` the monitor uses `h³·|v‴|` (the +quadratic-representation error associated with the convection scheme) +as a proxy for total local error; no separate fourth-derivative term is +included for the 2nd-order diffusion operator's error, since +fourth-derivative estimation from grid data is too noisy to be worth it +and `C_2` absorbs the difference. `p` stays scheme-based regardless of +any Phase-3 diffusion-order change. + +**Untouched machinery:** damping (`dampVal`/`dampConst`), uniformity +tests, `gridMin`/`gridMax`, center/boundary special cases, boundary +add/remove logic, and the overall insert-then-remove pass structure. +One exception (pre-existing bug, minimal in-scope fix): `adapt()` must +maintain a working copy of `dampVal` that is kept consistent as points +are inserted/removed, because `updateValues()` resizes `dampVal` +without preserving its contents, leaving the damping criterion reading +uninitialized values mid-pass once the grid has changed. + +**RETRACTED 2026-07-06 (final whole-branch review):** the +"pre-existing bug" diagnosis above is incorrect and is retracted. +Base-revision `addPoint()`/`removePoint()` already kept the `dampVal` +member consistent with the grid (spline-interpolated insert on add, +matching erase on remove — confirmed against `git show +5d4febe:src/grid.cpp`), so `updateValues()`'s resize inside `adapt()` +was always a same-size, contents-preserving no-op; no uninitialized +read ever existed. The shipped `dampLocal` working copy is instead +defensive hardening: it makes the dampVal-grid consistency invariant +explicit and self-contained within the adapt pass, rather than +relying on `addPoint`/`removePoint` to maintain the member correctly +as a side effect, and it is written back to `dampVal` at the end of +the pass. It is behaviorally near-identical to relying on the member +directly — the only difference is that a point inserted mid-pass gets +its `dampLocal` value as the mean of its neighbors, versus the +spline-interpolated value the member array would have received — and +`dampVal` is recomputed from the physics before every `adapt()` call +regardless. + +## 3. Config surface and plumbing + +- **New key `grid.errTol`** — the single range-normalized local-error + tolerance. Default chosen during calibration so `secondOrderLimited` + at defaults lands in the owner's accuracy envelope (scalars to ~1e-4, + N≈100 on the study cases). +- **Deprecation:** `vtol`/`dvtol` still parse; setting either emits a + warning (Python side, `input.py` validation, naming `errTol` as the + replacement) and the values are ignored. Docstrings and examples + updated to `errTol` only. `absvtol` unchanged. +- **Plumbing:** `readConfig` gains `errTol`; the grid error order is + derived from the existing `convectionScheme` option and passed into + `oneDimGrid` alongside the other adaptation parameters (same pathway + as `vtol_in`, `grid.cpp:18`). +- **Input validation:** `errTol > 0`; warn above ~0.5 (criterion + degenerates to "never refine"). + +## 4. Testing and acceptance + +**Unit tests (gtest, alongside the Phase-1 convergence suite; TDD):** + +1. Divided-difference estimator converges at the expected rate on + analytic profiles (tanh) on a *nonuniform* grid; max-filter behaves + at domain ends. +2. `adaptGrid` on a synthetic tanh profile meets the budget: post-adapt + `max_j E/range ≤ errTol`. +3. No-flicker/idempotence: a second adapt pass changes nothing; removed + points are not immediately re-inserted. +4. Order scaling: same profile and `errTol`, p=2 yields materially fewer + points than p=1. + +**Acceptance validation (Task 2.1 harness; strained/twin/cylindrical; +both schemes; `errTol` ladder):** + +- **Hard criterion:** at `errTol` values reaching or exceeding + old-rung-5 accuracy, all runs complete with a *settling* grid + (overshoot-then-plateau, no monotonic growth) — the §P2.4 fix + demonstrated. +- **Parity:** at matched `errTol`, fou and sol QoI errors agree within + ~2×; sol/fou point-count ratio reported. +- **Docs artifact:** measured `errTol` → QoI-error table. +- **Regression:** default-settings example runs reproduce the phase-1 + baseline QoI scalars within the owner's accuracy envelope (consumption + speed and peak T within 0.5%); N same or fewer. (The ~1e-6 + reproducibility floor applies only to identical configurations and is + not the standard here, since the default tolerance necessarily + changes.) + +## 5. Contingencies (pre-scoped, not pre-built) + +- **Per-regrid growth cap** — only if validation shows residual grid + creep despite the fixed-point argument. +- **Limiter σ-freeze / smoothing** — only if a previously failing + configuration still fails *with a settled grid* (pure H1 stiffness); + joins the plan as a scoped item, not a new design pass. + +## A. Validation results (G6) + +*Appended by Task G6. Full errTol ladder (rungs 0–5, 3 cases × +2 schemes = 36 runs) run at commit `dc5e197` (G5, post-calibration +`errCoeff`: `C_1 = 0.125`, `C_2 = 0.0139`; default `Grid.errTol = 1e-4`). +Raw JSONs/plots: `test/convergence/results-errtol-final/` (untracked +scratch, per the G4/G5 convention — `results/` stays reserved for the +Task-2.2 vtol-era history). All 36 runs completed on the first attempt +(no retries).* + +### A.1 Run matrix and the §P2.4 hard criterion + +**Result: 36/36 runs completed. Zero CVODE failures anywhere in the +ladder** — including `secondOrderLimited` (sol) at strained rung 5 and +cylindrical rungs 4–5, the exact (case, rung) combinations that failed +deterministically under the old `vtol`/`dvtol` criterion (spec +§P2.4). No gridMax-vs-criterion disentangling probe was needed (it is +only called for when a run fails; none did). + +**Grid settling.** `analyze_settling.py`'s SETTLED/NOT SETTLED heuristic +(±3 grid points over the last 25% of profile outputs) reports 14/36 runs +as NOT SETTLED, including several `firstOrderUpwind` twin runs that have +never had a stability problem in this study. Manual trajectory inspection +of all 36 `prof*.h5` N-sequences shows **zero cases of monotonic, +unbounded growth** (the actual §P2.4 failure signature) — every +trajectory overshoots then plateaus; the "NOT SETTLED" calls are an +artifact of the tool's fixed absolute-point tolerance not scaling with N, +which has grown well past the Task 2.2-era ladder the tool's default was +tuned against (up to N=631 here). Tail spread on the flagged runs is 1–9 +points on N in the tens-to-hundreds (≤4% relative), with no run's tail +window monotonically increasing. Selected trajectories for the two +previously-failing configurations, at their finest rungs: + +| run | N trajectory (tail) | +|---|---| +| strained sol rung 5 | …229, 222, 221, 221, 224, 219, **218, 217, 217, 217, 217, 218, 218, 218** | +| cylindrical sol rung 4 | …134, 132, 130, 130, 130, 130, **130** (settled, flagged SETTLED) | +| cylindrical sol rung 5 | …184, 184, 185, 185, 184, 183, 183, 183, 184, **183, 183, 183** (settled) | + +**Convection CVODE step counts** (per-global-step `[C: N]`, from the run +logs), compared against the §P2.3 divergence signature (climbing into the +thousands/tens-of-thousands in lockstep with N, e.g. old strained sol +rung 5: 350→3,900; old cylindrical sol rung 4: 10,000–16,000): + +| run | steps/global-step: min / max / last-10 range | +|---|---| +| strained sol rung 5 (N=218) | 53 / 314 / 53–64 | +| strained sol rung 4 (N=130) | 47 / 297 / 47–50 | +| cylindrical sol rung 4 (N=122) | 274 / 646 / 274–285 | +| cylindrical sol rung 5 (N=183) | 282 / 646 / 282–294 | +| twin sol rung 5 (N=302, reference: never failed) | 255 / 545 / 318–327 | + +All bounded to two-to-three digits and **decaying** to a steady low value +by the end of each run — the opposite of the old divergence signature, and +in the same range as `twin` sol (which never failed under the old +criterion either). This is the strongest single piece of evidence that +the error-budget criterion has structurally removed the §P2.4 feedback +loop, per its design intent (§1, §2). + +**Accuracy vs. the "old vtol rung-5" bar.** Because sol under `vtol` +never completed rung 5 for strained or cylindrical (the P2.4 failure +itself), there is no direct "old sol rung-5" number for those two cases; +two reasonable stand-ins were evaluated: + +1. *Continuum reference* (Richardson-extrapolated `cs_inf` from + calibration-notes.md: 0.35916 / 0.1707226 / 0.22766 for + strained/twin/cylindrical), old target = best-*completed* old-vtol sol + rung (strained rung 4, twin rung 5, cylindrical rung 3): target errors + 1.56e-4 / 7.2e-6 / 2.25e-4. Under this reference the new ladder's + finest rung (rung 5, errTol=2e-4) does not quite clear the bar for + strained (1.96e-4) or cylindrical (5.1e-4); twin's target is + unreachable by construction (`cs_inf` for twin is itself anchored + close to twin's own old-vtol rung 5, making that target near-tautological). +2. *Old-vtol `firstOrderUpwind` rung 5* (the one rung-5 baseline that + completed in **every** case under the old ladder) as the target: errors + 1.09e-2 / 2.67e-3 / 5.6e-4 for strained/twin/cylindrical. Under this + (arguably fairer, non-circular) reference, new-ladder sol clears the + bar from **rung 0** (strained), **rung 3** (twin), and **rung 5** + (cylindrical). + +Either way, the two accuracy-qualifying rungs for the higher-strain cases +land at or near the ladder's finest rungs (4–5), matching the task's +prior expectation — and since **every** rung 0–5 completes and settles +cleanly for every case/scheme (§A.1 above), the precise rung threshold +does not change the verdict. + +**Hard criterion: PASSES.** At and beyond the qualifying rungs, strained +and cylindrical sol complete with a settling grid and bounded (decaying) +convection step counts. No contingency (growth cap or σ-freeze, spec §5) +is needed. + +### A.2 Parity (fou vs. sol at matched errTol) + +Ratio `err_fou / err_sol` for `consumption_speed`, own-scheme finest-rung +(rung 5) self-reference (matching the G5 calibration convention), rungs +1–4: + +| case | rung 1 | rung 2 | rung 3 | rung 4 | +|---|---|---|---|---| +| strained | 4.41 | 5.40 | 3.81 | 2.67 | +| twin | 0.71 | 1.55 | 3.03 | 2.21 | +| cylindrical | 0.38 | 0.86 | 0.94 | 1.07 | + +**Parity verdict: PARTIAL.** In *aggregate* the criterion is met: +geometric mean over all 12 (case, rung) points is **R = 1.70**, inside +the ~2× band and much closer to 1 than the pre-calibration R = 2.85 +(calibration-notes.md §2) — the G5 recalibration moved in the intended +direction. twin and cylindrical are also individually within the band +(per-case geomeans 1.65 and 0.76). But **strained exceeds the band at +every rung 1–4** (2.67–5.40×, per-case geomean 3.95), which the spec §2 +"drift toward the extremes" (≈errTol^(1/6)) language does not license — +that model predicts band violation only at the tolerance extremes, not +across the whole practical range. This is not a clean PASS. + +The residual is structural, not a calibration mistake: the +pre-calibration per-case geomeans spanned ~5× (strained 6.13, twin 3.16, +cylindrical 1.19), so **no single global `C_2` can bring all three cases +inside the 2× band simultaneously** — shifting `C_2` to fix strained +would push cylindrical (already at/below parity) out the other side. The +G5 calibration, tuned to the 3-case geometric mean per protocol, +necessarily lands strained high and cylindrical low. **Owner decision +required** — options: (a) accept the aggregate-parity interpretation of +the §4 criterion as satisfied; (b) keep the global `C_2` and add +per-case/per-regime guidance to user docs (e.g. "for highly strained +flames, expect the first-order scheme to need a few× tighter errTol for +matched accuracy"); or (c) revisit the calibration weighting (e.g. +minimax over cases instead of geometric mean, or a strain-dependent +`C_2`). Not a regression from G5 (the spread was disclosed there); +flagged here because the acceptance criterion as written is not met for +strained individually. + +`peak_T` ratios (5–220×) are not meaningful, per the same caveat noted in +calibration-notes.md §2: sol's `peak_T` sits at the noise floor +(~1e-5–1e-4) in every case, so any nonzero fou `peak_T` error inflates the +ratio arbitrarily even though both errors are tiny in absolute terms. + +**N-ratio (fou/sol) at matched errTol**, cross-scheme (finest-sol) +reference, rungs 0–5 (full table: +`test/convergence/results-errtol-final/plots/errtol_error_table.md`): + +| case | rung 0 | rung 1 | rung 2 | rung 3 | rung 4 | rung 5 | +|---|---|---|---|---|---|---| +| strained | 1.96 | 1.95 | 1.72 | 2.15 | 2.05 | 1.93 | +| twin | 1.83 | 2.32 | 1.88 | 1.74 | 2.10 | 2.09 | +| cylindrical | 1.64 | 2.23 | 2.17 | 2.35 | 2.60 | 2.89 | + +sol consistently uses ~1.6–2.9× fewer points than fou at matched errTol, +across the whole ladder — the expected higher-order-scheme benefit, +growing mildly at tighter tolerances for cylindrical. + +### A.3 errTol → measured QoI-error table + +Cross-scheme reference (finest `secondOrderLimited` run per case); +full machine-generated table with all rungs/metrics: +`test/convergence/results-errtol-final/plots/errtol_error_table.md` +(generated by `plot_convergence.py`, not hand-edited). Headline values, +`consumption_speed`, `secondOrderLimited`: + +| errTol | strained N / err | twin N / err | cylindrical N / err | +|---|---|---|---| +| 2e-2 | 28 / 5.76e-3 | 41 / 1.16e-2 | 36 / 8.13e-3 | +| 8e-3 | 41 / 6.16e-3 | 50 / 1.01e-2 | 40 / 4.88e-3 | +| 3.2e-3 | 71 / 3.11e-3 | 92 / 3.05e-3 | 66 / 1.86e-3 | +| 1.3e-3 | 80 / 2.74e-3 | 149 / 8.64e-4 | 97 / 7.72e-4 | +| 5e-4 | 130 / 1.48e-3 | 192 / 4.81e-4 | 122 / 2.23e-4 | +| 2e-4 (rung 5, finest tested) | 218 / (ref) | 302 / (ref) | 183 / (ref) | + +(Rung 5 is the reference run for its own case/scheme in this convention, +hence "(ref)"; see §A.1 for its absolute accuracy against the +independent `cs_inf` continuum estimate.) Plots (error-vs-N, error-vs- +errTol per case/metric): `test/convergence/results-errtol-final/plots/`. + +### A.4 G5 calibration summary (recap) + +`errCoeff` recalibrated `1/15 → 0.0139` for `secondOrderLimited` +(`C_2 = C_2_old · R^(-3/2)`, R = 2.85 measured pre-calibration parity +ratio); default `Grid.errTol` set to `1e-4`. **Sign-off pending:** the +task brief specified `C_2_new = C_2 · R^(+3/2)`; G5 determined this +exponent is inverted (larger `errCoeff` refines the grid *sooner*, so +matching the brief's stated intent — "bring the ratio to ~1" — requires +the negative exponent) and applied `R^(-3/2)` instead, with the derivation +documented in `test/convergence/results/calibration-notes.md` §3 and +independently re-derived by the G5 code reviewer. This sign correction +and the errTol=1e-4 default (which does not jointly attain the owner's +informal envelope of err~1e-4 @ N~100 — measured N=115–192, err=2.2e-4– +1.0e-2 across cases at default `errTol`) are both **pending explicit +owner sign-off**, per the G5 ledger entry. (Envelope-range +reconciliation: the N=115–192 / 2.2e-4–1.0e-2 span quoted here covers +all three cases, both schemes, and both QoIs from this ladder's runs +bracketing the default; the tighter N=115–165 / err_cs=3.1–6.5e-4 span +in calibration-notes.md §4 covers `secondOrderLimited` consumption +speed only, measured directly at errTol=1e-4 with default gridMax. The +two describe the same operating point at different scope, not a +discrepancy.) + +### A.5 Anomalies and open items + +- `analyze_settling.py`'s fixed `tol_pts=3` absolute tolerance produces + false "NOT SETTLED" calls once N grows past a few hundred (§A.1); a + relative tolerance (e.g. tail spread as a fraction of N) would track + actual settling more reliably. Not fixed here (analysis-only task; + no `src/` or harness changes authorized by this task). +- The "old vtol rung-5 accuracy" bar is not uniquely defined for strained + and cylindrical, since old-vtol sol never reached rung 5 there (that + failure is the reason for this whole design pass). §A.1 evaluates both + reasonable stand-ins; both support the same PASS verdict. +- strained's persistent >2× parity gap across all of rungs 1–4 (§A.2) is + a candidate for a case-specific recalibration note if tighter parity is + wanted for high-strain flames specifically, rather than the current + single global `C_2`. +- Default `Grid.errTol=1e-4` sits between this ladder's rung 4 (5e-4) and + rung 5 (2e-4); it was not run as its own rung here (out of scope for + the ladder, already characterized in calibration-notes.md §4 with + default `gridMax`). diff --git a/python/ember/_ember.pxd b/python/ember/_ember.pxd index 5c80548..a18ceb7 100644 --- a/python/ember/_ember.pxd +++ b/python/ember/_ember.pxd @@ -57,6 +57,7 @@ cdef extern from "readConfig.h": double globalTimestep, diffusionTimestepMultiplier string splittingMethod, chemistryIntegrator, rateMultiplierFunctionType + string convectionScheme double integratorRelTol, integratorMomentumAbsTol, integratorEnergyAbsTol double integratorSpeciesAbsTol, integratorMinTimestep @@ -87,7 +88,7 @@ cdef extern from "readConfig.h": double ignition_center, ignition_stddev cbool alwaysUpdateHeatFlux - double vtol, dvtol, rmTol, dampConst, gridMin, gridMax + double errTol, rmTol, dampConst, gridMin, gridMax double uniformityTol, absvtol double boundaryTol, boundaryTolRm, unstrainedDownstreamWidth int addPointCount diff --git a/python/ember/_ember.pyx b/python/ember/_ember.pyx index 070439d..9e19220 100644 --- a/python/ember/_ember.pyx +++ b/python/ember/_ember.pyx @@ -201,6 +201,7 @@ cdef class ConfigOptions: opts.twinFlame = G.twinFlame opts.chemistryIntegrator = stringify(G.chemistryIntegrator) opts.splittingMethod = stringify(G.splittingMethod) + opts.convectionScheme = stringify(G.convectionScheme) opts.setContinuityBC(stringify(G.continuityBC)) opts.errorStopCount = G.errorStopCount opts.stopIfError = G.errorStopCount > 0 @@ -291,8 +292,7 @@ cdef class ConfigOptions: # Grid opts.centerGridMin = self.grid.centerGridMin - opts.vtol = self.grid.vtol - opts.dvtol = self.grid.dvtol + opts.errTol = self.grid.errTol opts.rmTol = self.grid.rmTol opts.dampConst = self.grid.dampConst opts.gridMax = self.grid.gridMax diff --git a/python/ember/examples/example_laminarFlameSpeed.py b/python/ember/examples/example_laminarFlameSpeed.py index d7dd7e3..e3969d7 100644 --- a/python/ember/examples/example_laminarFlameSpeed.py +++ b/python/ember/examples/example_laminarFlameSpeed.py @@ -23,7 +23,10 @@ General(fixedLeftLocation=True, fixedBurnedVal=False, nThreads=4), - Grid(vtol=0.1, dvtol=0.15, gridMin=5e-6, gridMax=0.001), + # errTol=5e-4 is the docstring's "minimal accuracy" tier, chosen to + # preserve this example's historical resolution/runtime (the library + # default errTol=1e-4 is finer). + Grid(errTol=5e-4, gridMin=5e-6, gridMax=0.001), PositionControl(proportionalGain=2000, xInitial=0.005, xFinal=0.005), TerminationCondition(tolerance=1e-5), Times(profileStepInterval=50)) diff --git a/python/ember/input.py b/python/ember/input.py index e121272..75c96e2 100644 --- a/python/ember/input.py +++ b/python/ember/input.py @@ -335,6 +335,13 @@ class General(Options): #: terms. Options are ``strang`` and ``balanced``. splittingMethod = StringOption("balanced", ("strang",), level=2) + #: Discretization scheme to use for the convection term. The default, + #: ``secondOrderLimited``, is 2nd-order accurate in smooth regions and + #: falls back locally to a 1st-order limiter at extrema. ``firstOrderUpwind`` + #: is the legacy scheme used prior to version 1.7. + convectionScheme = StringOption("secondOrderLimited", + ("firstOrderUpwind",), level=2) + #: Number of integration failures to tolerate in the chemistry #: integrator before aborting. errorStopCount = IntegerOption(100, level=2) @@ -387,17 +394,29 @@ class Chemistry(Options): class Grid(Options): """ Parameters controlling the adaptive grid """ - #: Maximum relative scalar variation of each state vector - #: component between consecutive grid points. For high accuracy, - #: ``vtol = 0.08``; For minimal accuracy, ``vtol = 0.20``. - vtol = FloatOption(0.12) - - #: Maximum relative variation of the gradient of each state vector - #: component between consecutive grid points. For high accuracy, - #: ``dvtol = 0.12``; For minimal accuracy, ``dvtol = 0.4``. - dvtol = FloatOption(0.2) - - #: Relative tolerance (compared to vtol and dvtol) for grid point removal. + #: Target relative accuracy of the solution on the adapted grid. The + #: estimated local truncation error of each state-vector component is + #: kept below ``errTol`` times that component's range, using an error + #: estimate that accounts for the order of the selected + #: ``general.convectionScheme``. The same value yields similar solution + #: accuracy under either scheme for the validation cases (highly strained + #: flames may need a few-times tighter ``errTol`` under + #: ``firstOrderUpwind`` for matched accuracy); the higher-order scheme + #: needs fewer grid points. On the calibration study cases the default + #: gives consumption-speed errors of a few parts in 10^4 with grids of + #: roughly 100-170 points. For high accuracy, ``errTol = 2e-5``; for + #: minimal accuracy, ``errTol = 5e-4``. + errTol = FloatOption(1e-4, min=1e-12) + + #: Deprecated and ignored. Grid resolution is controlled by + #: :attr:`errTol`. + vtol = FloatOption(None, level=3) + + #: Deprecated and ignored. Grid resolution is controlled by + #: :attr:`errTol`. + dvtol = FloatOption(None, level=3) + + #: Relative tolerance (compared to errTol) for grid point removal. rmTol = FloatOption(0.6, level=1) #: Parameter to limit numerical diffusion in regions with high @@ -910,9 +929,6 @@ def __init__(self, *args): self.terminationCondition = get(TerminationCondition) self.extinction = get(Extinction) - def evaluate(self): - return ConcreteConfig(self) - def __iter__(self): for item in self.__dict__.values(): if isinstance(item, Options): @@ -927,7 +943,29 @@ def stringify(self): return 'conf = Config(\n' + ',\n'.join(ans) + ')\n' + def _warnDeprecated(self): + if getattr(self, '_deprecationWarned', False): + return + self._deprecationWarned = True + if self.grid.vtol.isSet or self.grid.dvtol.isSet: + print("WARNING: 'grid.vtol' and 'grid.dvtol' are deprecated and have" + " no effect.\n" + " Grid resolution is now controlled by the local-error" + " tolerance 'grid.errTol';\n" + " the same errTol gives similar accuracy for either" + " convection scheme (for strongly strained flames the" + " first-order scheme may need a tighter errTol for matched" + " accuracy).") + if self.grid.errTol.value is not None and self.grid.errTol.value > 0.5: + print("WARNING: 'grid.errTol' > 0.5 effectively disables grid" + " refinement.") + + def evaluate(self): + self._warnDeprecated() + return ConcreteConfig(self) + def validate(self): + self._warnDeprecated() error = False cylindricalFlame = True if self.general.flameGeometry == 'cylindrical' else False discFlame = True if self.general.flameGeometry == 'disc' else False diff --git a/src/convectionDifferencer.cpp b/src/convectionDifferencer.cpp new file mode 100644 index 0000000..e41c872 --- /dev/null +++ b/src/convectionDifferencer.cpp @@ -0,0 +1,81 @@ +#include "convectionDifferencer.h" + +#include + +void ConvectionDifferencer::setScheme(Scheme s) +{ + scheme = s; +} + +void ConvectionDifferencer::resize(size_t nPoints) +{ + sigma.resize(nPoints); +} + +void ConvectionDifferencer::computeDerivatives(const dvec& y, const dvec& v, + const OneDimGrid& grid, dvec& dydx) +{ + const size_t jj = grid.jj; + const dvec& hh = grid.hh; + + if (scheme == Scheme::FirstOrderUpwind) { + // Legacy 1st-order upwind, reproduced bit-identically from the original + // convection loops: forward difference where the advecting velocity is + // negative or at the left boundary node, backward difference otherwise. + for (size_t j = 0; j < jj; j++) { + if (v[j] < 0 || j == 0) { + dydx[j] = (y[j+1] - y[j]) / hh[j]; + } else { + dydx[j] = (y[j] - y[j-1]) / hh[j-1]; + } + } + return; + } + + // *** SecondOrderLimited *** + const size_t nPoints = grid.nPoints; + assert(nPoints >= 3); + if (static_cast(sigma.size()) != nPoints) { + sigma.resize(nPoints); + } + const dvec& dlj = grid.dlj; + + // Pass 1: van Albada limited node slopes. The outermost nodes fall back to + // a zero slope, making the outermost face reconstructions locally 1st-order + // (these are small-gradient far-field regions). + sigma[0] = 0.0; + sigma[jj] = 0.0; + for (size_t j = 1; j < jj; j++) { + double sm = (y[j] - y[j-1]) / hh[j-1]; // one-sided slope from the left + double sp = (y[j+1] - y[j]) / hh[j]; // one-sided slope from the right + if (sm * sp > 0) { + // van Albada limiter. Returns exactly the common slope when + // sm == sp (so linear data yields the exact derivative). The + // sm*sp > 0 guard both clips at extrema and avoids the 0/0 form on + // flat data (sm == sp == 0), without an epsilon that would break + // the linear-exactness property. + sigma[j] = (sm * sp) * (sm + sp) / (sm * sm + sp * sp); + } else { + sigma[j] = 0.0; + } + } + + // Pass 2: upwind-biased face reconstruction. The advective derivative at + // node j is the difference of the reconstructed face values divided by the + // node spacing dlj[j] = (hh[j-1] + hh[j])/2. Each face value is + // reconstructed from the upwind side selected by sign(v[j]). dydx[0] is + // unused by the callers (node 0 uses a boundary closure). + dydx[0] = 0.0; + for (size_t j = 1; j < jj; j++) { + double yFaceR; // reconstruction at the right face x_{j+1/2} + double yFaceL; // reconstruction at the left face x_{j-1/2} + if (v[j] < 0) { + yFaceR = y[j+1] - sigma[j+1] * hh[j] / 2; + yFaceL = y[j] - sigma[j] * hh[j-1] / 2; + } else { + yFaceR = y[j] + sigma[j] * hh[j] / 2; + yFaceL = y[j-1] + sigma[j-1] * hh[j-1] / 2; + } + dydx[j] = (yFaceR - yFaceL) / dlj[j]; + } +} diff --git a/src/convectionDifferencer.h b/src/convectionDifferencer.h new file mode 100644 index 0000000..780fd9b --- /dev/null +++ b/src/convectionDifferencer.h @@ -0,0 +1,59 @@ +#pragma once + +#include "mathUtils.h" +#include "grid.h" + +//! Computes upwind-biased advective derivatives \f$ \partial y / \partial x \f$ +//! on a nonuniform grid for the convection sub-problem. +//! +//! Two schemes are provided: +//! - #Scheme::FirstOrderUpwind reproduces the legacy 1st-order upwind +//! stencil bit-identically (forward difference where the advecting velocity +//! is negative or at the left boundary node, backward difference +//! otherwise). +//! - #Scheme::SecondOrderLimited applies a van Albada limited, upwind-biased +//! face reconstruction that is 2nd-order in smooth regions regardless of +//! grid nonuniformity and falls back to local 1st-order upwind at extrema. +//! +//! The kernel computes derivatives at nodes `0 .. jj-1`. The right-boundary +//! node `jj` uses a boundary-condition-specific closure and is handled by the +//! callers. +class ConvectionDifferencer +{ +public: + //! Selects the discretization used by computeDerivatives(). + enum class Scheme { + FirstOrderUpwind, //!< Legacy 1st-order upwind (bit-identical) + SecondOrderLimited //!< van Albada limited ~2nd-order upwind-biased + }; + + //! Select the active discretization scheme. + void setScheme(Scheme s); + + //! Size the internal limiter scratch vector. This is the intended + //! pre-allocation entry point: call it with the current number of grid + //! points before computeDerivatives() to avoid a reallocation on first + //! use. computeDerivatives() also self-sizes the scratch vector + //! defensively if it is ever found to be the wrong size (e.g. after a + //! regrid where resize() was not called again), so calling it is not + //! strictly required for correctness, only for avoiding that fallback. + void resize(size_t nPoints); + + //! Compute the advective derivative \f$ dy/dx \f$ at nodes `0 .. jj-1`. + //! + //! The upwind branch is chosen per node from the sign of the advecting + //! velocity `v[j]` (forward difference where `v[j] < 0`). The right-boundary + //! node `jj` is not written; callers apply their own boundary closure there. + //! + //! @param y Field values at each grid point. + //! @param v Advecting velocity at each grid point (only its sign is used + //! for branch selection). + //! @param grid Grid providing the spacing arrays `hh` and `dlj`. + //! @param dydx Output derivative, written for indices `0 .. jj-1`. + void computeDerivatives(const dvec& y, const dvec& v, + const OneDimGrid& grid, dvec& dydx); + +private: + Scheme scheme = Scheme::SecondOrderLimited; + dvec sigma; //!< limited node slopes (van Albada), one per grid point +}; diff --git a/src/convectionSystem.cpp b/src/convectionSystem.cpp index 9fd8c61..2d23647 100644 --- a/src/convectionSystem.cpp +++ b/src/convectionSystem.cpp @@ -8,7 +8,15 @@ ConvectionSystemUTW::ConvectionSystemUTW() , continuityBC(ContinuityBoundaryCondition::Left) , jContBC(0) , nVars(3) + , scheme(ConvectionDifferencer::Scheme::SecondOrderLimited) { + differencer.setScheme(scheme); +} + +void ConvectionSystemUTW::setScheme(ConvectionDifferencer::Scheme newScheme) +{ + scheme = newScheme; + differencer.setScheme(newScheme); } int ConvectionSystemUTW::f(const realtype t, const sdVector& y, sdVector& ydot) @@ -18,10 +26,27 @@ int ConvectionSystemUTW::f(const realtype t, const sdVector& y, sdVector& ydot) rho = gas->pressure * Wmx / (Cantera::GasConstant * T); // *** Calculate V *** + // The continuity (rV) march uses the trapezoidal rule (spec 3.3) for the + // SecondOrderLimited scheme and the legacy rectangle rule for + // FirstOrderUpwind (kept bit-identical). trapFwd(j) is the trapezoidal + // mass-flux integral between nodes j and j+1 using node radii; it serves + // both the forward march (rV[j+1] = rV[j] - trapFwd(j)) and the backward + // march (rV[j-1] = rV[j] + trapFwd(j-1)). + const bool trapezoidal = + (scheme == ConvectionDifferencer::Scheme::SecondOrderLimited); + auto trapFwd = [&](size_t j) { + return 0.5 * hh[j] * (r[j] * (drhodt[j] + rho[j] * beta * U[j]) + + r[j+1] * (drhodt[j+1] + rho[j+1] * beta * U[j+1])); + }; + if (continuityBC == ContinuityBoundaryCondition::Left) { rV[0] = rVzero; for (size_t j=0; j0; j--) { - rV[j-1] = rV[j] + hh[j-1] * rphalf[j-1] * (drhodt[j-1] + rho[j-1] * beta * U[j-1]); + if (trapezoidal) { + rV[j-1] = rV[j] + trapFwd(j-1); + } else { + rV[j-1] = rV[j] + hh[j-1] * rphalf[j-1] * (drhodt[j-1] + rho[j-1] * beta * U[j-1]); + } } } } else { if (continuityBC == ContinuityBoundaryCondition::Temp) { size_t j = jContBC; // Find value of rV[jContBC] such that dTdt[jContBC] == 0, per later - // calculation of dTdt + // calculation of dTdt. This inversion is always derived from the + // first-order upwind dTdx relation (rV*dTdx == splitConstT), even + // when `scheme` is SecondOrderLimited, which uses the limited + // 2nd-order dTdx below to actually advance dTdt. That means the + // dT/dt(jContBC) == 0 anchor holds exactly under FirstOrderUpwind + // but only approximately under SecondOrderLimited -- an accepted + // discrepancy (spec Sec 3.2), not a bug. if (j == 0 || splitConstT[j] / (T[j+1] - T[j]) < 0) { rV[j] = rphalf[j] * rho[j] * splitConstT[j] * hh[j] / (T[j+1] - T[j]); } else { @@ -56,27 +95,32 @@ int ConvectionSystemUTW::f(const realtype t, const sdVector& y, sdVector& ydot) } } for (size_t j=jContBC; j0; j--) { - rV[j-1] = rV[j] + hh[j-1] * rphalf[j] * (drhodt[j] + rho[j] * beta * U[j]); + if (trapezoidal) { + rV[j-1] = rV[j] + trapFwd(j-1); + } else { + rV[j-1] = rV[j] + hh[j-1] * rphalf[j] * (drhodt[j] + rho[j] * beta * U[j]); + } } } rV2V(); - // *** Calculate upwinded convective derivatives - for (size_t j=0; ja(t); @@ -184,6 +228,8 @@ void ConvectionSystemUTW::resize(const size_t new_nPoints) Wmx.setZero(nPoints); dWdt.setZero(nPoints); dWdx.setZero(nPoints); + + differencer.resize(nPoints); } void ConvectionSystemUTW::resetSplitConstants() @@ -311,6 +357,23 @@ int ConvectionSystemY::f(const realtype t, const sdVector& y, sdVector& ydot) update_v(t); } + // *** Calculate the upwinded convective derivative dY/dx *** + // The kernel writes dYdx at nodes 0..jj-1 (dYdx[0] is discarded by the j=0 + // boundary row below). The upwind branch is selected per node from the sign + // of the advecting velocity. In the standard case this is the interpolated + // normal velocity v; in the quasi-2d case it is the node-wise radial + // velocity from vrInterp (fixing the legacy uninitialized-v upwind bug, + // spec 3.4). Copy the state into a dvec since the kernel consumes a dvec. + yIn = Eigen::Map(&y[0], nPoints); + if (quasi2d) { + for (size_t j=0; jget(x[j], t); + } + differencer.computeDerivatives(yIn, vAdv, grid, dYdx); + } else { + differencer.computeDerivatives(yIn, v, grid, dYdx); + } + // *** Calculate dY/dt // Left boundary conditions. @@ -327,17 +390,11 @@ int ConvectionSystemY::f(const realtype t, const sdVector& y, sdVector& ydot) } // Intermediate points - double dYdx; for (size_t j=1; jget(x[j], t) * dYdx / vzInterp->get(x[j], t) + splitConst[j]; + ydot[j] = -vrInterp->get(x[j], t) * dYdx[j] / vzInterp->get(x[j], t) + splitConst[j]; } else { - ydot[j] = -v[j] * dYdx + splitConst[j]; + ydot[j] = -v[j] * dYdx[j] + splitConst[j]; } } @@ -362,6 +419,15 @@ void ConvectionSystemY::resize(const size_t new_nPoints) { grid.setSize(new_nPoints); v.resize(nPoints); + dYdx.resize(nPoints); + yIn.resize(nPoints); + vAdv.resize(nPoints); + differencer.resize(nPoints); +} + +void ConvectionSystemY::setScheme(ConvectionDifferencer::Scheme newScheme) +{ + differencer.setScheme(newScheme); } void ConvectionSystemY::resetSplitConstants() @@ -405,6 +471,7 @@ ConvectionSystemSplit::ConvectionSystemSplit() , vInterp(new vecInterpolator()) , nSpec(0) , nVars(3) + , convectionScheme(ConvectionDifferencer::Scheme::SecondOrderLimited) , gas(NULL) , quasi2d(false) { @@ -426,6 +493,20 @@ void ConvectionSystemSplit::setTolerances(const ConfigOptions& options) abstolT = options.integratorEnergyAbsTol; abstolW = options.integratorSpeciesAbsTol * 20; abstolY = options.integratorSpeciesAbsTol; + + // Parse the convection discretization scheme once. The parsed value is + // stored so it can be propagated to each species system as it is + // configured (see configureSolver()); here it is applied to the UTW + // system. + if (options.convectionScheme == "secondOrderLimited") { + convectionScheme = ConvectionDifferencer::Scheme::SecondOrderLimited; + } else if (options.convectionScheme == "firstOrderUpwind") { + convectionScheme = ConvectionDifferencer::Scheme::FirstOrderUpwind; + } else { + throw DebugException("Unknown convectionScheme: '" + + options.convectionScheme + "'"); + } + utwSystem.setScheme(convectionScheme); } void ConvectionSystemSplit::setGas(CanteraGas& gas_) @@ -671,6 +752,7 @@ void ConvectionSystemSplit::configureSolver(SundialsCvode& solver, const size_t solver.linearMultistepMethod = CV_ADAMS; speciesSystems[k].resize(nPoints); + speciesSystems[k].setScheme(convectionScheme); speciesSystems[k].Yleft = Yleft[k]; speciesSystems[k].k = k; } diff --git a/src/convectionSystem.h b/src/convectionSystem.h index 79db0e3..be718e1 100644 --- a/src/convectionSystem.h +++ b/src/convectionSystem.h @@ -6,6 +6,7 @@ #include "perfTimer.h" #include "quasi2d.h" #include "scalarFunction.h" +#include "convectionDifferencer.h" #include @@ -92,11 +93,26 @@ class ConvectionSystemUTW : public sdODE, public GridBased double rhou; //!< density of the unburned gas void setRhou(double _rhou) { rhou = _rhou; } + //! Select the discretization used for the advective derivatives and the + //! continuity (`rV`) march. #ConvectionDifferencer::Scheme::SecondOrderLimited + //! enables the trapezoidal continuity march; + //! #ConvectionDifferencer::Scheme::FirstOrderUpwind keeps the legacy + //! rectangle rule (bit-identical). + void setScheme(ConvectionDifferencer::Scheme newScheme); + private: void V2rV(); //!< compute #rV from #V void rV2V(); //!< compute #V from #rV size_t nVars; //!< Number of state variables at each grid point (`== 3`) + + //! Kernel computing the upwind-biased advective derivatives. Owned per + //! system instance so that parallel species solvers never share scratch. + ConvectionDifferencer differencer; + + //! Active discretization scheme, also used to gate the trapezoidal + //! continuity march. + ConvectionDifferencer::Scheme scheme; }; typedef std::map vecInterpolator; @@ -118,6 +134,9 @@ class ConvectionSystemY : public sdODE, public GridBased //! terms to zero. void resetSplitConstants(); + //! Select the discretization used for the advective derivatives. + void setScheme(ConvectionDifferencer::Scheme newScheme); + //! Mass fraction to the left of the domain. Used only in conjuction with //! BoundaryCondition::ControlVolume. double Yleft; @@ -146,6 +165,23 @@ class ConvectionSystemY : public sdODE, public GridBased //! The velocity normal to the flame [m/s]. dvec v; + + //! Kernel computing the upwind-biased advective derivatives. Owned per + //! system instance so that parallel species solvers (run under TBB) never + //! share scratch. + ConvectionDifferencer differencer; + + //! Advective derivative dY/dx at nodes 0..jj-1, written by #differencer. + dvec dYdx; + + //! Dense copy of the current mass-fraction state, needed because the kernel + //! consumes a #dvec while `f()` receives an #sdVector. + dvec yIn; + + //! Node-wise advecting velocity used for upwind branch selection in the + //! quasi-2d case (built from #vrInterp). Kept separate from #v so the + //! boundary rows are unaffected. + dvec vAdv; }; @@ -269,6 +305,12 @@ class ConvectionSystemSplit : public GridBased size_t nSpec; //!< Number of species size_t nVars; //!< Number of state variables in the UTW system (`==3`) + //! Convection discretization scheme parsed from + //! ConfigOptions::convectionScheme in setTolerances(). Stored so it can be + //! propagated to the UTW system and to each species system (the latter in + //! configureSolver()). + ConvectionDifferencer::Scheme convectionScheme; + CanteraGas* gas; //!< Cantera object used for computing #Wmx //! `true` when solving the quasi-2d problem; `false` otherwise. diff --git a/src/grid.cpp b/src/grid.cpp index 0d642c3..1a784fa 100644 --- a/src/grid.cpp +++ b/src/grid.cpp @@ -2,6 +2,7 @@ #include "debugUtils.h" #include +#include using namespace mathUtils; using std::max; using std::min; @@ -15,8 +16,22 @@ OneDimGrid::OneDimGrid() void OneDimGrid::setOptions(const ConfigOptions& options) { - vtol_in = options.vtol; - dvtol_in = options.dvtol; + errTol = options.errTol; + if (options.convectionScheme == "firstOrderUpwind") { + errorOrder = 1; + errCoeff = 0.125; // 1/8: piecewise-linear representation error + } else { + errorOrder = 2; + // Calibrated in [G5] for QoI-error parity with firstOrderUpwind at + // matched errTol: starting from the analytic estimate 1/15, the + // measured error ratio err_fou/err_sol on the convergence study + // cases was R = 2.85 (geometric mean over 3 cases x rungs 1-3, + // consumption speed). Since err_sol ~ (errTol/errCoeff)^(2/3), + // scaling errCoeff by R^(-3/2) = 1/4.81 multiplies err_sol by R, + // bringing the ratio to ~1: errCoeff = (1/15)/4.81 = 0.0139. + // See test/convergence/results/calibration-notes.md. + errCoeff = 0.0139; + } absvtol = options.absvtol; rmTol = options.rmTol; uniformityTol = options.uniformityTol; @@ -40,6 +55,42 @@ void OneDimGrid::setOptions(const ConfigOptions& options) beta = (options.discFlame) ? 2 : 1; } +void OneDimGrid::computeErrorWeights(const dvector& v, dvector& W) const +{ + W.assign(jj + 1, 0.0); + if (jj < 2) { + return; + } + + // Nodal first and second derivatives from the nonuniform + // centered-difference coefficients; end nodes copy the nearest + // interior estimate. + dvector d1(jj + 1), d2(jj + 1); + for (size_t i = 1; i < jj; i++) { + d1[i] = cfp[i] * v[i+1] + cf[i] * v[i] + cfm[i] * v[i-1]; + } + d1[0] = d1[1]; + d1[jj] = d1[jj-1]; + + for (size_t i = 1; i < jj; i++) { + d2[i] = cfp[i] * d1[i+1] + cf[i] * d1[i] + cfm[i] * d1[i-1]; + } + d2[0] = d2[1]; + d2[jj] = d2[jj-1]; + + if (errorOrder == 1) { + for (size_t i = 0; i <= jj; i++) { + W[i] = std::abs(d2[i]); + } + } else { + for (size_t i = 1; i < jj; i++) { + W[i] = std::abs(cfp[i] * d2[i+1] + cf[i] * d2[i] + cfm[i] * d2[i-1]); + } + W[0] = W[1]; + W[jj] = W[jj-1]; + } +} + void OneDimGrid::updateValues() { // Derived mesh sizes @@ -80,13 +131,16 @@ void OneDimGrid::adapt(vector& y) assert(nAdapt <= nVars); assert((dampVal > 0).all()); setSize(y[0].size()); + assert(dampVal.rows() == (dvec::Index) nPoints); - vtol.resize(nAdapt); - dvtol.resize(nAdapt); - for (size_t k=0; k insertionIndicies; @@ -95,60 +149,48 @@ void OneDimGrid::adapt(vector& y) // *** Grid point insertion algorithm size_t j = 0; - dvector dv(jj+1); // dv/dx + dvector W; while (j < jj) { updateValues(); - dv.resize(jj+1); bool insert = false; - // Consider tolerances for each variable v in the solution y + // Consider the local error estimate for each variable v in y for (size_t k=0; k vtol[k]*vRange) { - insert = true; - if (debugParameters::debugAdapt) { - logFile.write(format("Adapt: v resolution wants grid point" - " j = %i, k = %i; |v(j+1)-v(j)|/vrange = %g > %g") % - j % k % (abs(v[j+1]-v[j])/vRange) % vtol[k]); - } + // Local representation error estimate for interval j, using the + // largest derivative weight within one interval of j + size_t i0 = (j == 0) ? 0 : j - 1; + size_t i1 = std::min(j + 2, jj); + double w = 0; + for (size_t i=i0; i<=i1; i++) { + w = std::max(w, W[i]); } - - // resolution of dv - if (j!=0 && j!=jj-1 && abs(dv[j+1]-dv[j]) > dvtol[k]*dvRange) { + double E = errCoeff * pow(hh[j], errorOrder+1) * w; + if (E > errTol*vRange) { insert = true; if (debugParameters::debugAdapt) { - logFile.write(format( - "Adapt: dv resolution (global) wants grid point" - " j = %i, k = %i; |dv(j+1)-dv(j)|/vrange = %g > % g") % - j % k % (abs(dv[j+1]-dv[j])/dvRange) % dvtol[k]); + logFile.write(format("Adapt: local error wants grid point" + " j = %i, k = %i; E/range = %g > %g") % + j % k % (E/vRange) % errTol); } } } // Damping of high-frequency numerical error - if (hh[j] > dampConst*dampVal[j]) { + if (hh[j] > dampConst*dampLocal[j]) { insert = true; if (debugParameters::debugAdapt) { logFile.write(format( "Adapt: damping criterion wants a grid point" " j = %i; hh[j] = %g > %g") % - j % hh[j] % (dampConst*dampVal[j])); + j % hh[j] % (dampConst*dampLocal[j])); } } @@ -213,6 +255,8 @@ void OneDimGrid::adapt(vector& y) // Insert a new point insertionIndicies.push_back(static_cast(j)); addPoint(static_cast(j), y); + dampLocal.insert(dampLocal.begin() + j + 1, + 0.5*(dampLocal[j] + dampLocal[j+1])); updated = true; setSize(nPoints+1); j+=2; @@ -239,53 +283,41 @@ void OneDimGrid::adapt(vector& y) // Assume removal, then look for a condition which prevents removal bool remove = true; - // Consider tolerances each variable v in the solution y for (size_t k=0; k rmTol*vtol[k]*vRange) { - if (debugParameters::debugAdapt) { - logFile.write(format( - "Adapt: no removal - v res. j = %i, k = %i;" - " |v[j+1]-v[j-1]|/vtrange = %g > %g") % - j % k % (abs(v[j+1]-v[j-1])/vRange) % (vtol[k]*rmTol)); - } - remove = false; + // Error estimate for the interval that would result from + // removing point j (spanning x[j-1] to x[j+1]) + size_t i0 = (j < 2) ? 0 : j - 2; + size_t i1 = std::min(j + 2, jj); + double w = 0; + for (size_t i=i0; i<=i1; i++) { + w = std::max(w, W[i]); } - - // resolution of dv - if (j!=2 && j!=jj-1 && abs(dv[j+1]-dv[j-1]) > rmTol*dvtol[k]*dvRange) { + double E = errCoeff * pow(hh[j]+hh[j-1], errorOrder+1) * w; + if (E > rmTol*errTol*vRange) { if (debugParameters::debugAdapt) { logFile.write(format( - "Adapt: no removal - dv res. j = %i, k = %i;" - " |dv(j+1)-dv(j-1)|/dvrange = %g > %g") % - j % k % (abs(dv[j+1]-dv[j-1])/dvRange) % (dvtol[k]*rmTol)); + "Adapt: no removal - error budget. j = %i, k = %i;" + " E/range = %g > %g") % + j % k % (E/vRange) % (rmTol*errTol)); } remove = false; } } // Damping of high-frequency numerical error - if (hh[j]+hh[j-1] >= rmTol*dampConst*dampVal[j]) { + if (hh[j]+hh[j-1] >= rmTol*dampConst*dampLocal[j]) { if (debugParameters::debugAdapt) { logFile.write(format( "Adapt: no removal - damping criterion. j = %i;" " hh(j)+hh(j-1) = %g > %g") % - j % (hh[j]+hh[j-1]) % (dampConst*dampVal[j])); + j % (hh[j]+hh[j-1]) % (rmTol*dampConst*dampLocal[j])); } remove = false; } @@ -336,6 +368,7 @@ void OneDimGrid::adapt(vector& y) if (remove) { removalIndices.push_back(static_cast(j)); removePoint(static_cast(j), y); + dampLocal.erase(dampLocal.begin() + j); setSize(nPoints-1); updated = true; } else { @@ -351,6 +384,8 @@ void OneDimGrid::adapt(vector& y) logFile.write(removalIndices[removalIndices.size()-1]); } + dampVal = Eigen::Map(dampLocal.data(), dampLocal.size()); + if (updated) { updateValues(); updateBoundaryIndices(); diff --git a/src/grid.h b/src/grid.h index f300e54..afb0c7a 100644 --- a/src/grid.h +++ b/src/grid.h @@ -43,26 +43,28 @@ class OneDimGrid // **** Parameters for controlling internal grid points **** - //! Default relative solution variable tolerance for point insertion. - //! Set from ConfigOptions in setOptions(). - double vtol_in; - - //! Default derivative tolerance for point insertion. - //! Set from ConfigOptions in setOptions(). - double dvtol_in; - - //! Relative solution variable tolerance for point insertion for each - //! solution component. Length #nVars. - dvec vtol; - - //! solution variable derivative tolerance for point insertion for each - //! solution component. Length #nVars. - dvec dvtol; - //! Absolute tolerance for point insertion. Components with ranges smaller //! than this value are not considered during grid adaptation. double absvtol; + //! Local-error tolerance for grid adaptation. The estimated local + //! representation error of each adapted component must be smaller than + //! errTol times the component's range. Set from ConfigOptions in + //! setOptions(). + double errTol; + + //! Spatial order p of the active convection scheme (1: firstOrderUpwind, + //! 2: secondOrderLimited). The adaptation error estimate scales as + //! h^(p+1) * |d^(p+1)v/dx^(p+1)|. Set in setOptions(). + int errorOrder; + + //! Leading coefficient C_p of the local error estimate + //! E = C_p * h^(p+1) * |d^(p+1)v|. Initial values are the classical + //! interpolation-error bounds (1/8 for p=1, 1/15 for p=2); the p=2 + //! value is calibrated so matched errTol gives matched accuracy across + //! convection schemes. Set in setOptions(). + double errCoeff; + //! Relative grid point removal tolerance. Grid points can be removed if //! all criteria are satisfied to this multiplier on the insertion //! tolerances. @@ -149,26 +151,24 @@ class OneDimGrid //! //! *Adaptation algorithm* //! - //! The insertion of the grid points is performed first. For each - //! component of the solution vector: - //! - //! 1. Find its range and the range of its derivative. - //! 2. Apply four criteria and and find where insertions are - //! needed. the criteria for a component f(j) are: - //! - `|f[j+1]-f[j]| < vtol*range(f)` - //! - `|dfdy[j+1]-dfdy[j]| < dvtol*range(dfdy)` - //! - `1/uniformityTol < hh[j]/hh[j-1] < uniformityTol` - //! 3. If any of these criteria is not satisfied, a grid point j - //! is inserted. + //! Insertion is performed first. For each adapted component f with + //! range(f) >= #absvtol, the local representation error of interval j + //! is estimated as + //! E = C_p * hh[j]^(p+1) * max|d^(p+1) f| + //! where p (#errorOrder) is the spatial order of the convection scheme, + //! C_p is #errCoeff, and the derivative magnitude is taken as the + //! maximum of the estimates (computeErrorWeights()) at the nodes within + //! one interval of j. A point is inserted in interval j if + //! E > errTol * range(f) + //! or if the damping, maximum-spacing, or uniformity criteria require + //! one. //! - //! Next, the unnecessary grid points are removed, and the algorithm is - //! applied in reverse. If the criteria: - //! - `|f[j]-f[j-1]| > rmTol*vtol*range(f)` - //! - `|dfdy[j]-dfdy[j-1]| > rmTol*dvtol*range(dfdy)` - //! - `hh[j]+hh[j-1] < uniformityTol*hh[j-2]` - //! - `hh[j]+hh[j-1] < uniformityTol*hh[j+1]` - //! - //! are satisfied for all components at a point, it is removed. + //! Removal is considered next: point j is removed only if, for every + //! component, the estimate E evaluated for the merged interval + //! (hh[j]+hh[j-1], derivative maximum over nodes within two of j) stays + //! below rmTol * errTol * range(f), and the damping, maximum-spacing, + //! and uniformity criteria all permit it. Since merging roughly doubles + //! h and E scales as h^(p+1), removal has strong built-in hysteresis. void adapt(vector& y); //! Add and remove points at the boundaries of the domain to satisfy @@ -184,6 +184,13 @@ class OneDimGrid //! object. void setOptions(const ConfigOptions& options); + //! Estimate the nodal magnitude of the (#errorOrder + 1)-th derivative + //! of v, the weight in the local error estimate used by adapt(). + //! Repeated application of the nonuniform first-derivative stencils; + //! end nodes copy the nearest interior estimate. updateValues() must + //! have been called first. + void computeErrorWeights(const dvector& v, dvector& W) const; + //! Recompute derived mesh parameters after the grid has changed. void updateValues(void); diff --git a/src/readConfig.h b/src/readConfig.h index b31d2e2..6fe126c 100644 --- a/src/readConfig.h +++ b/src/readConfig.h @@ -76,6 +76,7 @@ class ConfigOptions double globalTimestep; //!< [times.globalTimestep] double diffusionTimestepMultiplier; //!< [times.diffusionTimestepMultiplier] std::string splittingMethod; //!< [general.splittingMethod] + std::string convectionScheme; //!< [general.convectionScheme] std::string chemistryIntegrator; //!< [general.chemistryIntegrator] double integratorRelTol; //!< [cvodeTolerances.relativeTolerance] @@ -141,8 +142,7 @@ class ConfigOptions bool alwaysUpdateHeatFlux; //!< [externalHeatFlux.alwaysUpdate] // Tolerances for adaptation and regridding - double vtol; //!< [grid.vtol] - double dvtol; //!< [grid.dvtol] + double errTol; //!< [grid.errTol] double rmTol; //!< [grid.rmTol] double dampConst; //!< [grid.dampConst] double gridMin; //!< [grid.gridMin] diff --git a/test/convergence/README.md b/test/convergence/README.md new file mode 100644 index 0000000..63cefc5 --- /dev/null +++ b/test/convergence/README.md @@ -0,0 +1,723 @@ +# Convergence / regression baselines + +This directory captures reference outputs from a curated subset of Ember's +example configurations, to be diffed against runs of the modified convection +solver later in this project (see the convection-scheme design doc and +implementation plan, Phase 1 onward). + +## Contents + +- `run_baselines.py` — runs the curated cases and writes one JSON file per + case into `baselines/`. +- `compare_baselines.py` — compares two baseline JSON files (scalars and + profile L2/L-infinity norms on a common interpolated grid) against a + pass/fail threshold. +- `baselines/*.json` — the captured baseline outputs (committed to git). +- `smoke_continuity_bc.py` — does-it-execute-sanely smoke check for the + `stagnationPoint`/`fixedTemperature` continuity BCs (see "Continuity-BC + smoke tests" section below). +- `run_convergence.py` / `plot_convergence.py` — the Task 2.2 grid-convergence + study harness (Task 2.1 builds these scripts and smoke-tests them; Task 2.2 + runs the full matrix). See "Grid-convergence study (Task 2.1/2.2)" below. +- `results/` — output directory for `run_convergence.py` JSON files. Empty + (placeholder `.gitkeep` only) as of Task 2.1; the full study's results are + committed here in Task 2.2. + +## Curated cases + +Six cases from spec §6.3, each a faithful transcription of the corresponding +`python/ember/examples/example_*.py` script (only `Paths.outputDir`/`logFile` +are redirected into a scratch directory — no physics changes): + +- `example_single` +- `example_diffusion` +- `example_twin` +- `example_cylindrical_outward` +- `example_cylindrical_inward` +- `example_laminarFlameSpeed` + +No case needed its `tEnd`/tolerance shortened relative to the stock example: +each one's own early-termination criterion (steady heat-release or dT/dt +threshold) kicks in well before its stock `tEnd` cap, so wall-clock time per +case is already small (8-50 s; ~2.3 minutes for all six). Any future +deviation from a stock example configuration must be recorded both in the +case-builder function in `run_baselines.py` and in that case's +`deviations_from_stock` JSON field. + +## Provenance + +Baselines in this repository were captured from commit +`5552b7d203291c1e62f4f95ca9627ae26b95d853` (tip of `convection-scheme` at the +time Task 0.1 ran), which at that point contained only planning docs — no +solver code changes — so it stands in for "unmodified pre-implementation +code." Each JSON's `commit` field records the exact commit this rule applies +to (with a `-dirty` suffix if tracked files differed from that commit; +untracked scratch files are ignored). If Phase 1 has already landed on this +branch by the time you need a fresh Phase-0-equivalent baseline, regenerate +from a clean checkout of that same recorded commit instead of `HEAD`. + +## Regenerating + +``` +pixi run python test/convergence/run_baselines.py \ + --outdir test/convergence/baselines \ + [--cases example_single example_diffusion ...] \ + [--workdir build/test/baselines-work] \ + [--retries 3] +``` + +Run from the repository root. `--workdir` is scratch space for Ember's own +HDF5/log output (gitignored under `build/`); only the summarized JSON in +`--outdir` is meant to be committed. + +Note: with the stock `nThreads` values (2 or 4 depending on case), the +solver occasionally (rarely) aborts mid-run with `CVODE Integrator had too +many errors` — this was observed once in roughly a handful of attempts on +`example_single`, and is apparently a manifestation of the thread-scheduling +nondeterminism referenced in the task brief, not something introduced by +this harness. `run_baselines.py` retries a failed case up to `--retries` +times (default 3) before giving up; each JSON records how many attempts it +took in its `attempts` field. + +## Comparing two baselines + +``` +pixi run python test/convergence/compare_baselines.py \ + test/convergence/baselines/example_single.json \ + /path/to/other/example_single.json \ + --threshold 0.02 +``` + +Prints relative differences for each scalar and normalized L2/L-infinity +norms for each profile (T and each captured major species, linearly +interpolated onto a shared grid spanning the overlap of the two x-domains). +Exits 0 if every relative difference/norm is at or below `--threshold`, 1 +otherwise — usable as a scripted pass/fail gate (e.g. for Task 1.5). + +## Reproducibility floor (thread-scheduling noise) + +Per the task brief, one case (`example_single`, the case that uses the +stock `nThreads=4` and happened to exhibit the CVODE failure above) was run +three times from the same commit/config and compared pairwise with +`compare_baselines.py`: + +| Comparison | worst relative scalar diff | worst profile L2 | worst profile L-inf | +|-------------------------|----------------------------|-------------------|----------------------| +| run1 vs run2 | 5.2e-7 (heat release) | 1.4e-7 (Y_OH) | 6.7e-7 (Y_CO) | +| run1 vs run3 | 2.5e-7 (heat release) | 2.3e-7 (Y_OH) | 1.4e-6 (Y_OH) | +| run2 vs run3 | 7.7e-7 (heat release) | 1.6e-7 (Y_O) | 1.3e-6 (Y_O) | + +All three runs used identical configuration and commit; the ~1e-6-level +differences are consistent with ordinary floating-point summation-order +noise from multi-threaded execution, not a meaningful physical difference. + +**Observed tolerance floor: ~1e-6 relative (scalars and profile norms).** +Any Phase 1 comparison should treat differences at or below roughly 1e-5 as +run-to-run noise, not evidence of a behavior change. The `compare_baselines.py` +default threshold (`0.02`, i.e. 2%) is set well above this floor, with large +margin to also tolerate small, legitimate discretization differences from a +new convection scheme while still catching real regressions. **The other, +more significant reproducibility caveat is qualitative, not quantitative:** +under the stock multi-threaded configuration, a run can occasionally fail +outright (CVODE integrator error) rather than produce a slightly different +answer. Task 1.5 tooling should be prepared to retry a failed run rather +than treat a crash as a silent baseline mismatch. + +## JSON schema + +Each `baselines/.json` contains: + +- `case` — example name +- `commit` — git commit SHA the run was captured from (see Provenance above) +- `generated_at_utc` — capture timestamp +- `config_summary` — `Config.stringify()` text of the full effective configuration +- `deviations_from_stock` — list of human-readable notes on anything that + differs from running the stock example script directly +- `scheme` — convection discretization scheme option; `null` at this commit + because that option does not exist yet (Phase 0). Once Phase 1 adds a + `scheme` option to `General`, this field should be populated. +- `attempts` — number of attempts `run_baselines.py` needed for this case (see above) +- `runtime_seconds` — wall-clock time for the successful attempt +- `final_time` — solver's `tNow` at termination +- `grid_size` — number of grid points at termination +- `scalars` — `peak_T`, `consumption_speed`, `heat_release_rate_integral`, `flame_position` + (any scalar that isn't physically meaningful for that case's geometry is `null`; + see `scalar_notes` for why) +- `scalar_notes` — explanations for any `null`/discarded scalar (e.g. + `consumption_speed` is ill-defined whenever the domain's two boundary + temperatures are nearly equal, which happens for `example_single`, a + premixed flame opposed by a cold inert at the same temperature as the + reactants, and for `example_diffusion`, whose fuel and oxidizer streams + are both preheated to the same temperature) +- `profiles` — final `x`, `T`, and mass-fraction profiles for up to 8 "major" + species (peak mass fraction >= 1e-3 over the profile, most-abundant first) +- `total_convection_steps` — sum, over every global timestep in the run, of + `ConvectionSystemSplit::getNumSteps()` (see Task 1.5 section below for how + this is derived). `null` if `Debug.timesteps` was off or no log file was + found. + +## Phase 1 regression results (Task 1.5) + +This section records the results of running the curated case set with each +of the two `General.convectionScheme` values and comparing against the +Phase 0 baselines above. Raw JSONs live in `baselines-phase1/*.json` +(filenames suffixed `_firstOrderUpwind` / `_secondOrderLimited`; a couple of +extra `_firstOrderUpwind_run2`/`_run3` repeatability-check files for +`example_single` are also included, see the caveat at the end of this +section). + +### Harness extension: `--scheme` + +`run_baselines.py` gained a `--scheme {firstOrderUpwind,secondOrderLimited}` +flag (default: no override, i.e. whatever each case's config defaults to, +currently `secondOrderLimited`). When given, it sets +`conf.general.convectionScheme.value` for every case in the run before +`conf.validate()`/`conf.evaluate()`, and the resulting `deviations_from_stock` +list and `scheme` JSON field record the override. This required no changes to +`compare_baselines.py`. + +`run_baselines.py` also now sums the per-global-timestep convection CVODE +step counts that `FlameSolver::finishStep()` writes to the log file whenever +`Debug.timesteps` is enabled (the default: `Debug.timesteps = True`), e.g. +lines of the form: + +``` +t = 0.000100 (dt = 1.000e-04) [C: 12] +``` + +The trailing integer is `ConvectionSystemSplit::getNumSteps()`, which is +**reset every global timestep** (`FlameSolver::setState()` reinitializes the +split convection CVODE integrators once per step), so it is a per-step count, +not a running total. `total_convection_steps()` in `run_baselines.py` sums +every occurrence across the run's log file to produce a whole-run total, +recorded in the new `total_convection_steps` JSON field (kept outside the +`scalars` dict so it is not swept into `compare_baselines.py`'s pass/fail +scalar check). + +### Commands used + +``` +pixi run python test/convergence/run_baselines.py \ + --outdir test/convergence/baselines-phase1 \ + --workdir build/test/baselines-work-phase1 \ + --scheme firstOrderUpwind --suffix _firstOrderUpwind + +pixi run python test/convergence/run_baselines.py \ + --outdir test/convergence/baselines-phase1 \ + --workdir build/test/baselines-work-phase1-solim \ + --scheme secondOrderLimited --suffix _secondOrderLimited +``` + +All twelve runs (six cases x two schemes) completed on the first attempt +(no `CVODE Integrator had too many errors` retries needed for the main +sweep; one retry was needed for an incidental third repeatability run of +`example_single`, consistent with the previously-documented flake rate). + +### `firstOrderUpwind` parity vs. Phase 0 + +Compared with `compare_baselines.py --threshold 0.02` (the tool's +pass/fail gate) against `test/convergence/baselines/*.json`: + +| Case | Worst relative diff (scalar or profile norm) | Where | Result | +|-------------------------------|-----------------------------------------------|-------------------|--------| +| example_single | 1.50e-4 | Y_O L-inf | PASS | +| example_diffusion | 1.30e-9 | flame_position | PASS | +| example_twin | 1.31e-5 | Y_O2 profile | PASS | +| example_cylindrical_outward | 1.92e-7 | Y_O2 profile | PASS | +| example_cylindrical_inward | 7.84e-8 | Y_OH profile | PASS | +| example_laminarFlameSpeed | 2.06e-7 | Y_OH profile | PASS | + +All six cases pass with wide margin under the 0.02 gate; five of six are at +or below the ~1e-6 "reproducibility floor" recorded in the Phase 0 README. +`example_single` is the exception — see the caveat below. + +**Caveat — `example_single` termination-time sensitivity (not scheme-specific):** +While investigating why `example_single`'s worst diff (1.5e-4) was ~100x the +1e-6 floor (still comfortably inside the 0.02 gate, but conspicuous), two +extra `firstOrderUpwind` repeats of the *identical* config/commit were run +(`example_single_firstOrderUpwind_run2.json`, `_run3.json`). Their +`final_time` at termination differed noticeably from the first run and from +each other (0.0144 / 0.0186 / 0.0166 s), and pairwise profile comparisons +between these same-code repeats showed differences up to ~14% (Y_OH +L-infinity), i.e. *larger* than the scheme-comparison numbers above. This +case's default termination criterion (`TerminationCondition(measurement='Q')`, +a tight RMS-steadiness check on heat release rate) is evidently sensitive +enough to thread-scheduling floating-point noise that it can trigger at +noticeably different simulated times from run to run — consistent with the +occasional `CVODE Integrator had too many errors` abort already documented +for this exact case in the Phase 0 README (one of the three extra runs hit +this on its first attempt and succeeded on retry). This is a pre-existing +property of the case's termination logic, reproduced identically under +`firstOrderUpwind` alone (no scheme comparison involved), so it is not +evidence of a defect introduced by the convection-scheme change — but it does +mean the ~1e-6 floor documented in Phase 0 does not hold reliably for this +specific case on this machine/build, and any single-run comparison of +`example_single` (in either direction) carries substantially more inherent +noise than the other five cases. Flagged here for visibility; not blocking +per the 0.02 pass/fail gate, but worth keeping in mind for Phase 2 +convergence-study work that reuses this case. + +### `secondOrderLimited` deltas vs. Phase 0 (no pass/fail threshold) + +Scalar relative differences: + +| Case | peak_T | consumption_speed | heat_release_integral | flame_position | +|-----------------------------|----------|--------------------|-------------------------|-----------------| +| example_single | 1.08e-3 | n/a (null) | 3.34e-2 | 7.39e-2 | +| example_diffusion | 1.41e-3 | n/a (null) | 4.95e-3 | 2.06e-2 | +| example_twin | 1.72e-3 | 8.00e-3 | 6.15e-3 | 1.76e-2 | +| example_cylindrical_outward | 4.53e-3 | 3.09e-3 | 8.91e-3 | 1.87e-2 | +| example_cylindrical_inward | 2.43e-3 | 1.68e-2 | 1.73e-2 | 1.50e-3 | +| example_laminarFlameSpeed | 1.06e-3 | 2.98e-2 | 3.20e-2 | 1.22e-3 | + +Profile L2 / L-infinity norms (worst species shown; full output in the +`compare_baselines.py` invocations below): + +| Case | T (L2 / Linf) | Worst species (L2 / Linf) | +|-----------------------------|------------------------|----------------------------------| +| example_single | 0.034 / 0.099 | Y_CO2: 0.039 / 0.116 | +| example_diffusion | 0.0036 / 0.0099 | Y_OH: 0.0030 / 0.0159 | +| example_twin | 0.028 / 0.119 | Y_OH: 0.052 / 0.339 | +| example_cylindrical_outward | 0.014 / 0.051 | Y_OH: 0.031 / 0.146 | +| example_cylindrical_inward | 0.0043 / 0.018 | Y_H2: 0.0095 / 0.037 | +| example_laminarFlameSpeed | 0.011 / 0.084 | Y_O: 0.023 / 0.251 | + +All deltas are consistent with a small, physically-reasonable shift from +adding second-order limited reconstruction: peak temperature moves by +<0.5%, heat release rate integral and consumption speed move by 1-3% +(no sign changes — see below), and the largest pointwise (L-infinity) norms +are concentrated in thin radical layers (OH, O), which is expected: a small +absolute shift in flame position/thickness translates into a large +*normalized, pointwise* error for a species whose profile is a sharp, +narrow spike, even when the underlying physical change is modest (the L2 +norms, which average over the whole domain rather than taking a single +worst point, are 3-10x smaller than the L-infinity values in every case). +`example_twin` also has a different major-species set at the 1e-3 peak-Y +cutoff (`O` in Phase 0 vs. `NO` under `secondOrderLimited`), reflecting a +small shift in trace-radical peak levels rather than a missing/spurious +species. + +**Anomaly checks (per task brief):** +- Sign changes in flame-speed trend: none. `consumption_speed` stays + positive and within ~3% of Phase 0 for all four cases where it's + physically meaningful (`example_twin`, `example_cylindrical_outward`, + `example_cylindrical_inward`, `example_laminarFlameSpeed`). +- Unbounded/negative mass fractions: none found (checked `min(Y) >= 0` for + every captured species profile in every `secondOrderLimited` run). +- NaNs / non-finite values: none (`run_baselines.py` raises on any + non-finite `T`/`Y`; no run raised, and `min(T) >= 300 K` / sane `max(T)` + in all six cases). +- CVODE step-count blowup: none. See step-count table below — the largest + increase is 1.35x (`example_single`), well short of a "blowup." + +### CVODE convection step counts + +Whole-run totals (`total_convection_steps`, see harness extension above), +for all six cases (task requires at least `example_single`/`example_twin`, +included here for all six for completeness): + +| Case | firstOrderUpwind | secondOrderLimited | ratio (2nd/1st) | +|-----------------------------|-------------------|----------------------|------------------| +| example_single | 803,865 | 1,082,716 | 1.35 | +| example_diffusion | 162,713 | 164,043 | 1.01 | +| example_twin | 142,045 | 150,427 | 1.06 | +| example_cylindrical_outward | 143,580 | 168,666 | 1.18 | +| example_cylindrical_inward | 227,462 | 283,964 | 1.25 | +| example_laminarFlameSpeed | 431,872 | 559,069 | 1.30 | + +`secondOrderLimited` consistently takes modestly more convection CVODE steps +(1.0-1.35x) than `firstOrderUpwind`, plausibly reflecting the added +stiffness/nonlinearity of the van Albada flux limiter. No case shows an +order-of-magnitude increase. + +### Reproducing these comparisons + +``` +pixi run python test/convergence/compare_baselines.py \ + test/convergence/baselines/example_single.json \ + test/convergence/baselines-phase1/example_single_firstOrderUpwind.json \ + --threshold 0.02 + +pixi run python test/convergence/compare_baselines.py \ + test/convergence/baselines/example_single.json \ + test/convergence/baselines-phase1/example_single_secondOrderLimited.json \ + --threshold 1.0 # no meaningful gate for this comparison; raises the + # threshold purely to suppress "EXCEEDS THRESHOLD" noise +``` + +### Continuity-BC smoke tests (final whole-branch review fix) + +All six curated cases above (and the Task 1.5 sweep) use the default +`General.continuityBC='fixedLeft'`. The `stagnationPoint` and +`fixedTemperature` continuity boundary conditions +(`ContinuityBoundaryCondition::Zero` / `::Temp` in `convectionSystem.cpp`) +take a structurally different path through `ConvectionSystemUTW::f()` — the +`rV` march runs forward *and* backward from an interior `jContBC` rather than +forward from `rV[0]` — and, per the final whole-branch review, had never +actually executed under the new `secondOrderLimited` trapezoidal march before +this check (nor, for that matter, under `firstOrderUpwind`, since no test or +baseline configures anything other than `fixedLeft`). + +This was a does-it-execute-sanely smoke check, not a physics/convergence +study: four short runs (`continuityBC` in `{stagnationPoint, +fixedTemperature}` x `convectionScheme` in `{secondOrderLimited, +firstOrderUpwind}`), each based on `TestPremixedStrained` from +`test/python/test_flame_configs.py` (H2/O2/Ar premixed counterflow flame, +`h2o2.yaml` mechanism, `nThreads=1`) with `TerminationCondition(tEnd=0.006, +measurement=None)` — at the default `globalTimestep=2e-5 s` this is ~300 +global timesteps, enough for the flame to develop a real interior stagnation +point and temperature gradient (both BCs need one to lock onto) while +staying fast. `fixedTemperature` requires `General.splittingMethod +='balanced'`, which is already Ember's default, so no extra config was +needed. Script: `test/convergence/smoke_continuity_bc.py` (`pixi run python +test/convergence/smoke_continuity_bc.py`). + +Pass criteria: run completes without exception, finite T/Y throughout, and +peak T within 250-3000 K. + +| continuityBC | convectionScheme | Completed | final_time | grid_size | peak_T (K) | min_T (K) | finite | +|--------------------|---------------------|-----------|------------|-----------|------------|-----------|--------| +| stagnationPoint | secondOrderLimited | yes | 0.006 | 65 | 1592.5 | 300.0 | yes | +| stagnationPoint | firstOrderUpwind | yes | 0.006 | 60 | 1516.7 | 300.0 | yes | +| fixedTemperature | secondOrderLimited | yes | 0.006 | 68 | 1557.2 | 300.0 | yes | +| fixedTemperature | firstOrderUpwind | yes | 0.006 | 67 | 1538.2 | 300.0 | yes | + +All four runs completed on the first attempt (no CVODE retries needed; the +whole matrix was also re-run once in full as a repeatability check with +identical qualitative results). No NaN/Inf in any T or Y profile; all peak +temperatures are well inside the 250-3000 K physical bound. Qualitative +scheme comparison: `secondOrderLimited` vs. `firstOrderUpwind` peak-T +differs by ~5.0% for `stagnationPoint` and ~1.2% for `fixedTemperature` — +larger than the ~0.1-0.5% seen in the fully-converged Task 1.5 sweep above, +but expected here: these are short, still-transient runs (fixed `tEnd` +rather than a steady-state termination criterion), so a modest shift in +front position/speed from the different convection discretization is +amplified relative to a converged profile. Neither BC nor either scheme +shows a wild divergence, a sign flip, or any instability symptom (grid size, +`min_T`, and `finite` are all consistent across the matrix), so both +previously-unexercised branches are confirmed to execute sanely under both +convection schemes. No numerics bug found; this closes the residual test-gap +item from the final whole-branch review. + +## Grid-convergence study (Task 2.1/2.2) + +This section documents `run_convergence.py` and `plot_convergence.py`, the +harness for the grid-convergence study required by spec §6.4. **Task 2.1 +(this task) writes and smoke-tests these scripts; it does not run the full +study matrix.** Task 2.2 runs the complete (case x scheme x rung) sweep and +commits the results. + +### Cases + +Three cases, chosen to cover both convection-BC families named in spec §6.4 +(`ConvectionSystemUTW::f()`'s two branches over `grid.leftBC`) with a fixed +strain rate and composition per case (only the grid tolerances vary across +rungs): + +| Case | `--case` | Composition / strain | Left BC | Right BC | Geometry | +|---|---|---|---|---|---| +| A | `strained` | H2:1.0 / O2:1.0,AR:4.0, phi=0.3, a=800/s | `ZeroGradient` | `FixedValue` | planar, alpha=0 | +| B1 | `twin` | CH4:1.0/air, phi=0.70, a=100/s | `ControlVolume` | `FixedValue` | planar/twin, alpha=0 | +| B2 | `cylindrical` | CH4:0.5,H2:0.5/air, phi=0.60, a=500/s | `ControlVolume` | `FixedValue` | cylindrical, alpha=1 | + +- **`strained`** (Case A, "unbounded"): `General(unburnedLeft=False, + fixedBurnedVal=False)` on the default planar geometry. Tracing + `FlameSolver::updateBC()` (src/flameSolver.cpp:619-638) and + `OneDimGrid::updateBoundaryIndices()` (src/grid.cpp:839-846): with + `unburnedLeft=False`, `jb=0` (burned/product index) and `ju=jj` + (unburned/reactant index); with `fixedBurnedVal=False` and this being + neither a twin nor a cylindrical flame, the left-boundary branch falls + through every special case (not `WallFlux`, not `ju==0`, not `jb==0 && + fixedBurnedVal`, not twin/cylindrical centering) to the `else`: + `BoundaryCondition::ZeroGradient` — an open, unclamped product-side + boundary that the adaptive grid can extend outward as needed ("unbounded"). + The right boundary (`ju==jj`, the physical reactant inlet) stays + `BoundaryCondition::FixedValue`. This is the literal `FixedValue`/ + `ZeroGradient` pairing spec §6.4 names for Case A, and it is structurally + distinct from Case B's `ControlVolume` inflow-balance path. Composition and + strain rate follow `TestPremixedStrained` + (test/python/test_flame_configs.py) and `smoke_continuity_bc.py`. +- **`twin`** (Case B1): `General(twinFlame=True, unburnedLeft=False)`, which + resolves to `BoundaryCondition::ControlVolume` at the symmetry/stagnation + plane (x=0). Physical setup follows `example_twin.py` / + `case_twin` in `run_baselines.py`. +- **`cylindrical`** (Case B2): `General(flameGeometry='cylindrical', + unburnedLeft=False, fixedLeftLocation=True)`, i.e. curvature parameter + `alpha=1` in `OneDimGrid` (vs. `alpha=0` for the planar cases above). Also + resolves to `ControlVolume`, exercising the curved-geometry (`rphalf` + weighting) path instead of the planar-twin path. Physical setup follows + `example_cylindrical_outward.py` / `case_cylindrical_outward` in + `run_baselines.py`. + +All three use `General(nThreads=1)` for run-to-run determinism (the +baseline harness's thread-scheduling noise, documented above, is an +unwanted confound for a convergence-order study). `strained` uses the small +`h2o2.yaml` mechanism (fast); `twin`/`cylindrical` use the stock `gri30.yaml` +mechanism matching their source examples. Termination is measurement-based +in all three cases (steady state, not a fixed `tEnd`): `strained` and +`cylindrical` use `TerminationCondition(measurement='dTdt')` explicitly; +`twin` relies on the default `measurement='Q'` (as in `example_twin.py`, +which only overrides `tEnd` as a hard cap). `tEnd` is set generously in each +case as a safety cap, not the expected termination trigger. + +### Resolution ladder + +Six rungs (`RUNGS` in `run_convergence.py`), index 0 (coarsest) to 5 +(finest), sweeping `Grid(vtol, dvtol, gridMax)` together (each rung also +scales `gridMax` down so the max-spacing cap doesn't become the binding +constraint before `vtol`/`dvtol` do): + +| rung | vtol | dvtol | gridMax | +|---|---|---|---| +| 0 | 0.24 | 0.40 | 4.0e-4 | +| 1 | 0.16 | 0.27 | 2.5e-4 | +| 2 | 0.11 | 0.18 | 1.6e-4 | +| 3 | 0.075 | 0.12 | 1.0e-4 | +| 4 | 0.050 | 0.080 | 6.3e-5 | +| 5 | 0.033 | 0.055 | 4.0e-5 | + +`vtol`/`dvtol` shrink by a factor of ~1.5x per rung (~7.3x coarsest to +finest). This is a **nominal** ladder: run_convergence.py defines >= 5 rungs +intended to span roughly a 4x range in N per spec §6.4, but the actual N +achieved by each rung is configuration-dependent (a thin, highly-strained +flame needs more points per unit `vtol` than a slow one) and was not +verified end-to-end for all rungs under Task 2.1 (only rung 0 was +smoke-tested per case, see below). **Task 2.2 should confirm the achieved N +values actually span roughly 4x-8x and retune the `RUNGS` table (values +only, keep 6 rungs) if a case's ladder is off**, e.g. if two adjacent rungs +happen to produce the same N (redundant) or the span comes out much +narrower/wider than intended. + +`--damp-const X` overrides `Grid.dampConst` (default 7) for a single run, +independent of the rung ladder — this is spec §6.4's "trial with relaxed +`dampConst` to quantify the achievable grid coarsening", run as a one-off +comparison against the matching (case, scheme, rung) run without the +override, not swept across all rungs. + +### Usage + +``` +# List the rung ladder +pixi run python test/convergence/run_convergence.py --list-rungs + +# Run every rung for one (case, scheme) pair (Task 2.2 usage) +pixi run python test/convergence/run_convergence.py \ + --case strained --scheme secondOrderLimited + +# Run a single rung (e.g. for a smoke test) +pixi run python test/convergence/run_convergence.py \ + --case strained --scheme secondOrderLimited --rung 0 + +# Run an explicit subset of rungs +pixi run python test/convergence/run_convergence.py \ + --case twin --scheme firstOrderUpwind --rungs 0 2 4 + +# One-off relaxed-dampConst trial +pixi run python test/convergence/run_convergence.py \ + --case cylindrical --scheme secondOrderLimited --rung 3 --damp-const 15 +``` + +Full option list: `--case {strained,twin,cylindrical}` and `--scheme +{firstOrderUpwind,secondOrderLimited}` (both required unless `--list-rungs` +is given), `--damp-const X`, `--rung N` / `--rungs N [N ...]` (default: all +6 rungs), `--outdir` (default `test/convergence/results`), `--workdir` +(default `build/test/convergence-work`), `--retries` (default 3, same +retry-on-exception behavior as `run_baselines.py` — see the known-flake note +below). + +Output: one JSON file per run, +`/__rung[_damp].json`. + +### JSON schema (`run_convergence.py` output) + +- `case`, `scheme`, `rung`, `damp_const` (`null` unless `--damp-const` given) +- `commit`, `generated_at_utc`, `config_summary` — provenance, same + convention as `run_baselines.py` +- `grid_tolerances` — `vtol`, `dvtol`, `gridMax`, `gridMin`, `dampConst`, read + back from the concrete (post-`evaluate()`) config, i.e. the tolerances + actually used, not just the rung table's nominal values +- `N` — final grid size (`len(solver.x)`) +- `scalars.consumption_speed`, `scalars.peak_T` — the two convergence + metrics required by spec §6.4; `consumption_speed` is `null` (with a note + in `scalar_notes`) if the domain's two boundary temperatures are nearly + equal, mirroring `run_baselines.py`'s guard (not expected for any of these + three cases' physical setups, but checked defensively) +- `total_convection_steps` — whole-run sum of the per-global-timestep + `ConvectionSystemSplit::getNumSteps()` log values, via the same + `total_convection_steps()`/regex helper `run_convergence.py` imports from + `run_baselines.py` +- `runtime_seconds` — wall-clock time for the run +- `final_time` — solver's `tNow` at termination +- `attempts` — number of attempts needed (see retry note below) + +### Plotting + +``` +pixi run python test/convergence/plot_convergence.py \ + [--cases strained twin cylindrical] \ + [--resultsdir test/convergence/results] \ + [--outdir test/convergence/results/plots] +``` + +For each case and metric (`consumption_speed`, `peak_T`), loads every +non-`--damp-const` run, takes the **largest-N `secondOrderLimited` run as +the reference**, and plots log-log relative error vs. N for both schemes on +one figure (`_.png`). Skips (with a message, not an error) any +case/metric that doesn't have at least a reference run plus 2 comparable +points for a scheme, so it can be run against a partial results directory +mid-sweep. + +### Known flake (inherited from run_baselines.py) + +Same as documented above for the baseline harness: the solver occasionally +aborts with `CVODE Integrator had too many errors` under stiff/multi-step +runs. `run_convergence.py` retries a failed run up to `--retries` times +(default 3, matching `run_baselines.py`) before giving up; each JSON records +`attempts`. + +### Task 2.1 smoke test + +One rung (rung 0, the coarsest) per case, default scheme +(`secondOrderLimited`), run via: + +``` +pixi run python test/convergence/run_convergence.py \ + --case strained --scheme secondOrderLimited --rung 0 \ + --outdir build/test/convergence-smoke --workdir build/test/convergence-work-smoke +pixi run python test/convergence/run_convergence.py \ + --case twin --scheme secondOrderLimited --rung 0 \ + --outdir build/test/convergence-smoke --workdir build/test/convergence-work-smoke +pixi run python test/convergence/run_convergence.py \ + --case cylindrical --scheme secondOrderLimited --rung 0 \ + --outdir build/test/convergence-smoke --workdir build/test/convergence-work-smoke +``` + +(Output redirected to `build/` — already gitignored — rather than +`test/convergence/results/`, since a single coarsest-rung run per case isn't +a representative "result" of the study; `results/` stays an empty +placeholder for Task 2.2's full sweep.) + +| case | scheme | rung | completed | N | final_time | peak_T (K) | consumption_speed (m/s) | convection_steps | wall time (s) | +|---|---|---|---|---|---|---|---|---|---| +| strained | secondOrderLimited | 0 | yes | 55 | 0.0046 | 1558.8 | 0.3569 | 16,245 | 0.9 | +| twin | secondOrderLimited | 0 | yes | 76 | 0.0074 | 1842.6 | 0.1702 | 130,626 | 13.2 | +| cylindrical | secondOrderLimited | 0 | yes | 64 | 0.0082 | 1790.9 | 0.2260 | 144,926 | 13.7 | + +All three runs completed on the first attempt (no retries needed). Every +JSON has all required fields populated (`N`, `grid_tolerances`, both +scalars, `total_convection_steps`, `runtime_seconds`); no NaN/Inf values +anywhere in any of the three JSON files (checked recursively over every +float field, not just the headline scalars); `peak_T` is physically +sane (1550-1850 K, consistent with the lean/moderate-equivalence-ratio +mixtures used); `consumption_speed` is positive and O(0.1-0.4 m/s), as +expected for these mixtures/strain rates. This confirms the harness +produces valid output for all three cases and both BC families +(`ZeroGradient`/`FixedValue` for `strained`, `ControlVolume`/`FixedValue` +for `twin` and `cylindrical`) at the coarsest rung; the full multi-rung, +multi-scheme sweep (needed to actually assess convergence order) is Task +2.2's job. + +## errTol-based grid adaptation (Tasks G1-G7) + +Tasks G1-G6 replaced the `vtol`/`dvtol` grid-refinement criterion with a +dimensional, scheme-aware local-error budget (`Grid.errTol`, default +`1e-4`; `vtol`/`dvtol` are now deprecated/ignored, see +`python/ember/input.py`). Design and full evidence chain: +`docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md` +(addendum §A covers the G6 errTol-ladder acceptance run in detail). +Calibration of the `secondOrderLimited` error coefficient +(`errCoeff`, `1/15 -> 0.0139`) and the chosen default `errTol`: +`test/convergence/results/calibration-notes.md`. Raw ladder JSONs/plots +(untracked, regenerate via `run_convergence.py`/`plot_convergence.py`): +`test/convergence/results-errtol-final/`. The tol -> measured-QoI-error +table referenced throughout the design doc is +`test/convergence/results-errtol-final/plots/errtol_error_table.md` +(machine-generated by `plot_convergence.py`). + +### Grid-settling analyzer (`analyze_settling.py`) + +`analyze_settling.py [ ...]` inspects the numbered +`profNNNNNN.h5` outputs in a `run_convergence.py`/`run_baselines.py` +work directory and classifies the grid-size trajectory as `SETTLED`, +`NOT SETTLED`, or `TOO FEW OUTPUTS` (fewer than 4 profile snapshots, +not judgeable). Used to distinguish a healthy overshoot-then-plateau +grid history from the pre-errTol P2.4 failure signature (monotonic, +never-settling grid growth). + +`grid_settled(traj, tail_frac=0.25, tol_pts=None)` calls a trajectory +settled if the grid size varies by at most `tol_pts` over the last +`tail_frac` of outputs. `tol_pts=None` (the default) uses a *relative* +tolerance, `max(3, ceil(0.05 * median(tail)))`, rather than a fixed +point count: an earlier fixed `tol_pts=3` produced false `NOT SETTLED` +verdicts on 14/36 runs of the G6 errTol ladder once N grew into the +hundreds (an absolute point tolerance doesn't scale with N). Verified +against the ladder data: `strained`/`secondOrderLimited` rung 5 +(`build/test/convergence-work-errtol-final/strained_secondOrderLimited_rung5`, +tail spread 7 pts at tail-median N=218) now reports `SETTLED`, while the +old pre-errTol P2.4 failure case +(`build/test/convergence-work/strained_secondOrderLimited_rung5`, tail +spread 94 pts, monotonic growth to N=369) still correctly reports +`NOT SETTLED`. (A first attempt at a 1%-of-median coefficient, floated +as an example in the design addendum §A.5, was checked against this +same data and found to still round down to the old absolute floor of 3 +for the settled case — 5% was adopted instead, with margin above the +~3.2% the verified case needs and well below the ~32% relative spread +of the genuine failure case.) Pass an explicit numeric `tol_pts` to +restore the old fixed-tolerance behavior. + +### Task G7: baseline regression at errTol defaults + +With `errTol=1e-4` now the library default (previously the six curated +cases below all ran under `vtol=0.12`/`dvtol=0.2`), Task G7 reran the +Phase-1 curated case set at library defaults (no `--scheme` override, +i.e. whatever each stock example config already specifies — five of six +cases default to `secondOrderLimited`) and compared against the +Phase-1 `_secondOrderLimited` baselines. Outputs: +`test/convergence/results/baselines-errtol/` (this run's JSONs). + +``` +pixi run -- python test/convergence/run_baselines.py \ + --outdir test/convergence/results/baselines-errtol \ + --workdir build/test/baselines-work-errtol + +pixi run -- python test/convergence/compare_baselines.py \ + test/convergence/baselines-phase1/_secondOrderLimited.json \ + test/convergence/results/baselines-errtol/.json \ + --threshold 1.0 # compare_baselines' pass/fail gate isn't + # calibrated for this cross-default comparison; + # read the printed deltas directly instead +``` + +**Result: 5/6 cases regress cleanly; `example_single` fails to complete +at the new default.** + +| Case | peak_T rel. diff | consumption_speed rel. diff | N (phase-1 -> errTol default) | +|---|---|---|---| +| example_cylindrical_inward | 6.07e-5 | 1.24e-3 | 146 -> 170 | +| example_cylindrical_outward | 1.91e-5 | 7.50e-4 | 125 -> 154 | +| example_diffusion | 2.50e-5 | n/a (null, near-equal boundary temperatures) | 185 -> 212 | +| example_laminarFlameSpeed | 5.68e-4 | 5.56e-4 | 158 -> 183 | +| example_twin | 5.00e-6 | 5.62e-5 | 154 -> 169 | +| example_single | **did not complete** (`CVODE Integrator had too many errors`, deterministic, see below) | | 194 -> (n/a) | + +All five completing cases pass the amended spec §4 scalar criterion with +wide margin (worst delta 5.68e-4, i.e. 0.057%, well under the 0.5% +threshold). **However, `N` grew for every one of the five** (+10% to ++23%), which the spec §4 "same or fewer" clause does not license — see +the ledger close-out entry for the open question this raises about the +`errTol=1e-4` default (already pending owner sign-off from G5/G6 for +other reasons). + +**`example_single` regression:** the stock config (`nThreads=4`, +`disc` geometry, cold-inert counterflow) raised +`CVODE Integrator had too many errors` on all 6 attempts (`--retries 6`), +including with `nThreads=1` (rules out the previously-documented +thread-scheduling flake — this is deterministic). Bisecting `errTol` +directly on this case (`nThreads=1`, otherwise stock config): `errTol=5e-4` +and `errTol=2e-4` both complete cleanly (N=152, N=197); `errTol=1e-4` +(the library default) fails every time. This case was not part of the +G1-G6 three-case (`strained`/`twin`/`cylindrical`) ladder study, so this +robustness gap at the exact default value was not previously exercised. +Per instruction, the default was **not** retuned to paper over this — it +is recorded here as a finding for owner review alongside the other +`errTol=1e-4` default questions. diff --git a/test/convergence/analyze_settling.py b/test/convergence/analyze_settling.py new file mode 100644 index 0000000..4f2e560 --- /dev/null +++ b/test/convergence/analyze_settling.py @@ -0,0 +1,77 @@ +""" +Grid-settling analysis for errTol-ladder runs: extracts the grid-size +trajectory from the numbered profNNNNNN.h5 outputs of a case work directory +(profNow.h5, a continuously-rewritten current-state file, is excluded) and +tests whether the grid reached a plateau (the P2.4 failure signature is a +monotonically growing, never-settling grid). + +Usage: python analyze_settling.py [ ...] +""" +import sys +import os +import glob +import math +from statistics import median +import h5py + + +def n_trajectory(case_dir): + """Grid point count for each numbered profile output, in time order.""" + files = sorted(glob.glob(os.path.join(case_dir, 'prof[0-9]*.h5'))) + traj = [] + for f in files: + with h5py.File(f, 'r') as h: + traj.append(int(h['x'].shape[0])) + return traj + + +def grid_settled(traj, tail_frac=0.25, tol_pts=None): + """True if the trajectory ends in a plateau: N varies by <= tol_pts over + the tail window (the last tail_frac of outputs, at least 3 samples). + Fewer than 4 samples is not judgeable and returns False; callers should + treat that case as "inspect the run log", not as a settling failure + (main() reports it as TOO FEW OUTPUTS). + + ``tol_pts=None`` (the default) uses a tolerance relative to the tail's + median grid size, ``max(3, ceil(REL_TOL * median(tail)))``, rather than a + fixed absolute point count: an absolute tol_pts=3 falsely flags runs + with N in the hundreds as "not settled" even when they've plateaued + (observed on 14/36 runs of the errTol ladder at N > ~300; see spec + addendum §A.5). Pass an explicit numeric tol_pts to restore the old + fixed-tolerance behavior. + + REL_TOL=0.05 (5%), not the 1% first floated in §A.5's "e.g." aside: + verifying against the actual errTol-ladder data + (build/test/convergence-work-errtol-final/strained_secondOrderLimited_rung5, + tail spread 7 pts at tail-median N=218, i.e. ~3.2%) showed 1% still + under-tolerates (tol_pts would round to 3, same as the old absolute + floor). 5% clears that case with margin while staying far below the + ~32% relative spread of the genuine P2.4 monotonic-growth failure + (build/test/convergence-work/strained_secondOrderLimited_rung5, spread + 94 pts at tail-median N=291), so it still correctly reports that one as + NOT SETTLED. + """ + if len(traj) < 4: + return False + ntail = max(3, int(math.ceil(len(traj) * tail_frac))) + tail = traj[-ntail:] + if tol_pts is None: + REL_TOL = 0.05 + tol_pts = max(3, math.ceil(REL_TOL * median(tail))) + return max(tail) - min(tail) <= tol_pts + + +def main(): + for case_dir in sys.argv[1:]: + traj = n_trajectory(case_dir) + if len(traj) < 4: + status = 'TOO FEW OUTPUTS (%d)' % len(traj) + else: + status = 'SETTLED' if grid_settled(traj) else 'NOT SETTLED' + print('%-60s N: %s -> %s (%d outputs) %s' % + (case_dir, traj[0] if traj else '-', + traj[-1] if traj else '-', len(traj), status)) + + +if __name__ == '__main__': + main() diff --git a/test/convergence/baselines-phase1/example_cylindrical_inward_firstOrderUpwind.json b/test/convergence/baselines-phase1/example_cylindrical_inward_firstOrderUpwind.json new file mode 100644 index 0000000..e59312d --- /dev/null +++ b/test/convergence/baselines-phase1/example_cylindrical_inward_firstOrderUpwind.json @@ -0,0 +1,1517 @@ +{ + "case": "example_cylindrical_inward", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:19:25.725676+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1/ex_cylindrical_inward.log',\n outputDir='build/test/baselines-work-phase1/ex_cylindrical_inward'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.006),\n StrainParameters(final=200,\n initial=200),\n PositionControl(xFinal=0.002,\n xInitial=0.002),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 17.148789644241333, + "final_time": 0.013999999999999766, + "grid_size": 147, + "total_convection_steps": 227462, + "scalars": { + "peak_T": 1711.3573865972342, + "consumption_speed": 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"2026-07-04T21:21:42.984974+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1-solim/ex_cylindrical_inward.log',\n outputDir='build/test/baselines-work-phase1-solim/ex_cylindrical_inward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.006),\n StrainParameters(final=200,\n initial=200),\n PositionControl(xFinal=0.002,\n xInitial=0.002),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 17.290268898010254, + "final_time": 0.014199999999999758, + 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Paths(logFile='build/test/baselines-work-phase1/ex_cylindrical_outward.log',\n outputDir='build/test/baselines-work-phase1/ex_cylindrical_outward'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 8.210557699203491, + "final_time": 0.008599999999999986, + "grid_size": 126, + "total_convection_steps": 143580, + "scalars": { + "peak_T": 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Paths(logFile='build/test/baselines-work-phase1-solim/ex_cylindrical_outward.log',\n outputDir='build/test/baselines-work-phase1-solim/ex_cylindrical_outward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 8.140771865844727, + "final_time": 0.008200000000000002, + "grid_size": 125, + "total_convection_steps": 168666, + "scalars": { + "peak_T": 1791.6202275050618, + 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flameType='diffusion',\n fuel='CH4:1.0, N2:2.0',\n slopeWidth=0.001,\n xLeft=-0.004,\n xRight=0.004),\n StrainParameters(final=100,\n initial=100),\n Times(globalTimestep=1e-05,\n profileStepInterval=20),\n TerminationCondition(tEnd=0.01))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 21.672823667526245, + "final_time": 0.01000999999999976, + "grid_size": 188, + "total_convection_steps": 162713, + "scalars": { + "peak_T": 1983.347932594222, + "consumption_speed": null, + "heat_release_rate_integral": 183690.09986287996, + "flame_position": 0.0002948893596044752 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=600.00 K, T[-1]=600.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (inf) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.008138597379913997, + -0.007948207039898349, + -0.00782779361610968, + -0.007707380192321011, + -0.007555067920308493, + -0.0074027556482959755, + -0.007210094170234106, + -0.007088244352624092, + -0.006966394535014077, + -0.006812265352564581, + -0.0066581361701150855, + -0.006463176461939063, + -0.006339873115979467, + -0.00621656977001987, + -0.006060602003479052, + -0.005904634236938234, + -0.0057073488834028805, + -0.0055825746701702265, + -0.0054578004569375725, + -0.0052999721741092895, + -0.0051421438912810065, + -0.00494250515010876, + -0.004742866408936513, + -0.004616603782673886, + -0.00449034115641126, + -0.0043306301634734624, + -0.004170919170535666, + -0.004011208177597869, + -0.0038514971846600717, + -0.0037504870836499705, + -0.0036494769826398692, + -0.0035484668816297684, + -0.003447456780619667, + -0.00331968798626943, + -0.003191919191919192, + -0.0030303030303030303, + 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"example_diffusion", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:22:12.810354+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1-solim/ex_diffusion.log',\n outputDir='build/test/baselines-work-phase1-solim/ex_diffusion'),\n General(nThreads=2),\n InitialCondition(Tfuel=600,\n Toxidizer=600,\n centerWidth=0.002,\n flameType='diffusion',\n fuel='CH4:1.0, N2:2.0',\n slopeWidth=0.001,\n xLeft=-0.004,\n xRight=0.004),\n StrainParameters(final=100,\n initial=100),\n Times(globalTimestep=1e-05,\n profileStepInterval=20),\n TerminationCondition(tEnd=0.01))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 21.61871600151062, + "final_time": 0.01000999999999976, + "grid_size": 185, + "total_convection_steps": 164043, + "scalars": { + "peak_T": 1986.1407686328093, + "consumption_speed": null, + "heat_release_rate_integral": 184604.38101698188, + "flame_position": 0.0002888173351867966 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=600.00 K, T[-1]=600.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (inf) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.007707380192321011, + -0.007555067920308493, + -0.0074027556482959755, + -0.007210094170234106, + -0.007088244352624092, + -0.006966394535014077, + -0.006812265352564581, + -0.0066581361701150855, + -0.006463176461939063, + -0.006339873115979467, + -0.00621656977001987, + -0.006060602003479052, + -0.005904634236938234, + -0.0057073488834028805, + -0.0055825746701702265, + -0.0054578004569375725, + -0.0052999721741092895, + -0.0051421438912810065, + -0.00494250515010876, + -0.004742866408936513, + -0.004616603782673886, + -0.00449034115641126, + -0.0043306301634734624, + -0.004170919170535666, + -0.004011208177597869, + -0.0038514971846600717, + -0.0037504870836499705, + -0.0036494769826398692, + -0.0035484668816297684, + -0.003447456780619667, + -0.00331968798626943, + -0.003191919191919192, + -0.0030303030303030303, + -0.0028686868686868686, + -0.0027070707070707073, + -0.002545454545454545, + 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--git a/test/convergence/baselines-phase1/example_laminarFlameSpeed_firstOrderUpwind.json b/test/convergence/baselines-phase1/example_laminarFlameSpeed_firstOrderUpwind.json new file mode 100644 index 0000000..79280af --- /dev/null +++ b/test/convergence/baselines-phase1/example_laminarFlameSpeed_firstOrderUpwind.json @@ -0,0 +1,1528 @@ +{ + "case": "example_laminarFlameSpeed", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:20:26.968871+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1/ex_lfs.log',\n outputDir='build/test/baselines-work-phase1/ex_lfs'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n fixedLeftLocation=True,\n nThreads=4),\n Grid(dvtol=0.15,\n gridMax=0.001,\n gridMin=5e-06,\n vtol=0.1),\n InitialCondition(equivalenceRatio=0.9,\n oxidizer='O2:1, N2:3.76',\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=0,\n initial=0),\n PositionControl(proportionalGain=2000,\n xFinal=0.005,\n xInitial=0.005),\n Times(profileStepInterval=50),\n TerminationCondition(tolerance=1e-05))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "Note (inherited from stock example, not introduced here): conf.validate() prints \"PositionControl can only be used when either 'twinFlame' or 'cylindricalFlame' is set to True. Validation failed.\" This example configures PositionControl on a planar, non-twin flame; the stock example script has this same validation warning and still runs it. Non-fatal; run proceeds.", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 31.26935601234436, + "final_time": 0.014999999999999725, + "grid_size": 148, + "total_convection_steps": 431872, + "scalars": { + "peak_T": 2136.2753242893523, + "consumption_speed": 0.3194129839348879, + "heat_release_rate_integral": 942559.1607883447, + "flame_position": 0.004999748988179382 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 0.0008080808080808081, + 0.0016161616161616162, + 0.0024242424242424242, + 0.0028282828282828283, + 0.0032323232323232323, + 0.0034343434343434343, + 0.0036363636363636364, + 0.003737373737373737, + 0.0038383838383838384, + 0.0038888888888888888, + 0.00393939393939394, + 0.00398989898989899, + 0.00404040404040404, + 0.004065656565656566, + 0.004090909090909091, + 0.004116161616161617, + 0.004141414141414141, + 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b/test/convergence/baselines-phase1/example_laminarFlameSpeed_secondOrderLimited.json new file mode 100644 index 0000000..75f6017 --- /dev/null +++ b/test/convergence/baselines-phase1/example_laminarFlameSpeed_secondOrderLimited.json @@ -0,0 +1,1628 @@ +{ + "case": "example_laminarFlameSpeed", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:22:29.282069+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1-solim/ex_lfs.log',\n outputDir='build/test/baselines-work-phase1-solim/ex_lfs'),\n General(fixedBurnedVal=False,\n fixedLeftLocation=True,\n nThreads=4),\n Grid(dvtol=0.15,\n gridMax=0.001,\n gridMin=5e-06,\n vtol=0.1),\n InitialCondition(equivalenceRatio=0.9,\n oxidizer='O2:1, N2:3.76',\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=0,\n initial=0),\n PositionControl(proportionalGain=2000,\n xFinal=0.005,\n xInitial=0.005),\n Times(profileStepInterval=50),\n TerminationCondition(tolerance=1e-05))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "Note (inherited from stock example, not introduced here): conf.validate() prints \"PositionControl can only be used when either 'twinFlame' or 'cylindricalFlame' is set to True. Validation failed.\" This example configures PositionControl on a planar, non-twin flame; the stock example script has this same validation warning and still runs it. Non-fatal; run proceeds.", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 16.443341493606567, + "final_time": 0.0062000000000000145, + "grid_size": 158, + "total_convection_steps": 559069, + "scalars": { + "peak_T": 2134.019176028605, + "consumption_speed": 0.30988831612956513, + "heat_release_rate_integral": 912357.4861650246, + "flame_position": 0.004993647684393874 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 0.0008080808080808081, + 0.0016161616161616162, + 0.0024242424242424242, + 0.0032323232323232323, + 0.0036363636363636364, + 0.0038383838383838384, + 0.00393939393939394, + 0.00398989898989899, + 0.00404040404040404, + 0.004090909090909091, + 0.004116161616161617, + 0.004141414141414141, + 0.004166666666666666, + 0.004191919191919191, + 0.004204545454545454, + 0.004217171717171717, + 0.004229797979797979, + 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centerWidth=0.005,\n counterflow='N2:1.0',\n equivalenceRatio=1.0,\n slopeWidth=0.001,\n xLeft=-0.01,\n xRight=0.01),\n StrainParameters(final=300.0,\n initial=300.0))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 49.295774698257446, + "final_time": 0.01439999999999975, + "grid_size": 195, + "total_convection_steps": 803865, + "scalars": { + "peak_T": 2112.000031166383, + "consumption_speed": null, + "heat_release_rate_integral": 1002911.8220639388, + "flame_position": 0.0003906637145296103 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=300.00 K, T[-1]=300.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (178276871978377.62) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.002121212121212121, + -0.00202020202020202, + -0.0019065656565656567, + -0.0017929292929292934, + -0.0016982323232323238, + -0.0015782828282828293, + -0.0014772727272727281, + -0.0013257575757575756, + -0.0012499999999999998, + -0.0010858585858585861, + -0.0009406565656565663, + -0.0008333333333333335, + -0.0007260101010101005, + -0.0006249999999999995, + -0.0005176767676767674, + -0.00046717171717171704, + -0.00041666666666666664, + -0.00036616161616161624, + -0.00034090909090909104, + -0.00031565656565656585, + -0.00030303030303030325, + -0.00029040404040404065, + -0.00027777777777777805, + -0.00026515151515151545, + -0.00025252525252525285, + -0.00024621212121212155, + -0.00023989898989899025, + -0.00023358585858585895, + -0.00022727272727272765, + -0.00022095959595959635, + -0.00021464646464646505, + -0.00020833333333333375, + -0.00020202020202020245, + 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newline at end of file diff --git a/test/convergence/baselines-phase1/example_single_firstOrderUpwind_run2.json b/test/convergence/baselines-phase1/example_single_firstOrderUpwind_run2.json new file mode 100644 index 0000000..f37330d --- /dev/null +++ b/test/convergence/baselines-phase1/example_single_firstOrderUpwind_run2.json @@ -0,0 +1,2049 @@ +{ + "case": "example_single", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:24:42.696196+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1/ex_single.log',\n outputDir='build/test/baselines-work-phase1/ex_single'),\n General(convectionScheme='firstOrderUpwind',\n flameGeometry='disc',\n nThreads=4),\n InitialCondition(Tcounterflow=300.0,\n centerWidth=0.005,\n counterflow='N2:1.0',\n equivalenceRatio=1.0,\n slopeWidth=0.001,\n xLeft=-0.01,\n xRight=0.01),\n StrainParameters(final=300.0,\n initial=300.0))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 41.95239877700806, + "final_time": 0.01859999999999958, + "grid_size": 200, + "total_convection_steps": 1361624, + "scalars": { + "peak_T": 2111.763924559478, + "consumption_speed": null, + "heat_release_rate_integral": 1001295.2671991467, + "flame_position": 0.0004139095591955389 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=300.00 K, T[-1]=300.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (-1.0862160745123938e+16) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.002121212121212121, + -0.00202020202020202, + -0.0019065656565656567, + -0.0017929292929292934, + -0.0016982323232323238, + -0.0015782828282828293, + -0.0014772727272727281, + -0.0013257575757575756, + -0.0012499999999999998, + -0.0010858585858585861, + -0.0009406565656565663, + -0.0008333333333333335, + -0.0007260101010101005, + -0.0006249999999999995, + -0.0005176767676767674, + -0.00046717171717171704, + -0.00041666666666666664, + -0.00039141414141414144, + -0.00037878787878787884, + -0.00036616161616161624, + -0.00035353535353535364, + -0.00034722222222222234, + -0.0003440656565656567, + -0.00034090909090909104, + -0.0003393308080808082, + -0.00033617424242424253, + -0.00033301767676767696, + -0.0003267045454545456, + -0.00031565656565656585, + -0.00029671717171717195, + -0.00028409090909090935, + -0.00027146464646464675, + -0.00025883838383838415, + 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counterflow='N2:1.0',\n equivalenceRatio=1.0,\n slopeWidth=0.001,\n xLeft=-0.01,\n xRight=0.01),\n StrainParameters(final=300.0,\n initial=300.0))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 37.15681457519531, + "final_time": 0.01659999999999966, + "grid_size": 192, + "total_convection_steps": 1250783, + "scalars": { + "peak_T": 2110.8001895473426, + "consumption_speed": null, + "heat_release_rate_integral": 1002188.4961785311, + "flame_position": 0.0004140449676937102 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=300.00 K, T[-1]=300.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (-1.0869261621416822e+16) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.002121212121212121, + -0.00202020202020202, + -0.0019065656565656567, + -0.0017929292929292934, + -0.0016982323232323238, + -0.0015782828282828293, + -0.0014772727272727281, + -0.0013257575757575756, + -0.0012499999999999998, + -0.0010858585858585861, + -0.0009659090909090915, + -0.00077020202020202, + -0.0006423611111111107, + -0.0005555555555555552, + -0.00045454545454545444, + -0.00040404040404040404, + -0.00035353535353535364, + -0.00032828282828282845, + -0.00030303030303030325, + -0.00027777777777777805, + -0.00026515151515151545, + -0.00025252525252525285, + -0.00023989898989899025, + -0.00022727272727272765, + -0.00021464646464646505, + -0.00020833333333333375, + -0.00020202020202020245, + -0.00019570707070707115, + -0.00018939393939393985, + -0.00018308080808080855, + -0.00017676767676767726, + -0.00017045454545454596, + -0.00016414141414141466, + 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nThreads=4),\n InitialCondition(Tcounterflow=300.0,\n centerWidth=0.005,\n counterflow='N2:1.0',\n equivalenceRatio=1.0,\n slopeWidth=0.001,\n xLeft=-0.01,\n xRight=0.01),\n StrainParameters(final=300.0,\n initial=300.0))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 45.04566526412964, + "final_time": 0.012399999999999831, + "grid_size": 194, + "total_convection_steps": 1082716, + "scalars": { + "peak_T": 2109.7096510982274, + "consumption_speed": null, + "heat_release_rate_integral": 969366.339210366, + "flame_position": 0.00036183505715029277 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=300.00 K, T[-1]=300.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. 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a/test/convergence/baselines-phase1/example_twin_firstOrderUpwind.json b/test/convergence/baselines-phase1/example_twin_firstOrderUpwind.json new file mode 100644 index 0000000..4678ebf --- /dev/null +++ b/test/convergence/baselines-phase1/example_twin_firstOrderUpwind.json @@ -0,0 +1,1587 @@ +{ + "case": "example_twin", + "commit": "53d5cf601d18251a8257c59f025621bb73d6c68e-dirty", + "generated_at_utc": "2026-07-04T21:21:31.509380+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-phase1/ex_twin.log',\n outputDir='build/test/baselines-work-phase1/ex_twin'),\n General(convectionScheme='firstOrderUpwind',\n nThreads=4,\n twinFlame=True,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n TerminationCondition(tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'firstOrderUpwind' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "firstOrderUpwind", + "runtime_seconds": 15.190206527709961, + "final_time": 0.008799999999999978, + "grid_size": 154, + "total_convection_steps": 142045, + "scalars": { + "peak_T": 1839.5719302117861, + "consumption_speed": 0.1720206416536532, + "heat_release_rate_integral": 410270.8850962721, + "flame_position": 0.004993287813454701 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 9.757718128336723e-05, + 0.0002972159224556134, + 0.0003970352930417365, + 0.0004968546636278596, + 0.0006231172898904858, + 0.0007493799161531121, + 0.0009090909090909091, + 0.00101010101010101, + 0.0011111111111111111, + 0.0012121212121212121, + 0.0013131313131313131, + 0.0014141414141414141, + 0.0015151515151515152, + 0.0016161616161616162, + 0.0017171717171717172, + 0.0018181818181818182, + 0.0019191919191919192, + 0.00202020202020202, + 0.002121212121212121, + 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Paths(logFile='build/test/baselines-work-phase1-solim/ex_twin.log',\n outputDir='build/test/baselines-work-phase1-solim/ex_twin'),\n General(nThreads=4,\n twinFlame=True,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n TerminationCondition(tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "General.convectionScheme overridden to 'secondOrderLimited' via --scheme (harness extension for Task 1.5; no other physics changes)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 13.470969676971436, + "final_time": 0.007800000000000019, + "grid_size": 154, + "total_convection_steps": 150427, + "scalars": { + "peak_T": 1842.7387145621387, + "consumption_speed": 0.17064656478466056, + "heat_release_rate_integral": 407751.4119000777, + "flame_position": 0.0049055163692836076 + }, + "scalar_notes": {}, + "profiles": { + 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a/test/convergence/baselines/example_cylindrical_inward.json b/test/convergence/baselines/example_cylindrical_inward.json new file mode 100644 index 0000000..337423a --- /dev/null +++ b/test/convergence/baselines/example_cylindrical_inward.json @@ -0,0 +1,1515 @@ +{ + "case": "example_cylindrical_inward", + "commit": "5552b7d203291c1e62f4f95ca9627ae26b95d853", + "generated_at_utc": "2026-07-04T15:58:53.634979+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work/ex_cylindrical_inward.log',\n outputDir='build/test/baselines-work/ex_cylindrical_inward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.006),\n StrainParameters(final=200,\n initial=200),\n PositionControl(xFinal=0.002,\n xInitial=0.002),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + 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b/test/convergence/baselines/example_cylindrical_outward.json @@ -0,0 +1,1305 @@ +{ + "case": "example_cylindrical_outward", + "commit": "5552b7d203291c1e62f4f95ca9627ae26b95d853", + "generated_at_utc": "2026-07-04T15:59:01.908955+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work/ex_cylindrical_outward.log',\n outputDir='build/test/baselines-work/ex_cylindrical_outward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": null, + "runtime_seconds": 8.238712787628174, + "final_time": 0.008599999999999986, + 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outputDir='build/test/baselines-work/ex_diffusion'),\n General(nThreads=2),\n InitialCondition(Tfuel=600,\n Toxidizer=600,\n centerWidth=0.002,\n flameType='diffusion',\n fuel='CH4:1.0, N2:2.0',\n slopeWidth=0.001,\n xLeft=-0.004,\n xRight=0.004),\n StrainParameters(final=100,\n initial=100),\n Times(globalTimestep=1e-05,\n profileStepInterval=20),\n TerminationCondition(tEnd=0.01))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": null, + "runtime_seconds": 21.06638193130493, + "final_time": 0.01000999999999976, + "grid_size": 188, + "scalars": { + "peak_T": 1983.3479325922094, + "consumption_speed": null, + "heat_release_rate_integral": 183690.0998617048, + "flame_position": 0.00029488935922012885 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=600.00 K, T[-1]=600.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (inf) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.008138597379913997, + -0.007948207039898349, + -0.00782779361610968, + -0.007707380192321011, + -0.007555067920308493, + -0.0074027556482959755, + -0.007210094170234106, + -0.007088244352624092, + -0.006966394535014077, + -0.006812265352564581, + -0.0066581361701150855, + -0.006463176461939063, + -0.006339873115979467, + -0.00621656977001987, + -0.006060602003479052, + -0.005904634236938234, + -0.0057073488834028805, + -0.0055825746701702265, + -0.0054578004569375725, + -0.0052999721741092895, + -0.0051421438912810065, + -0.00494250515010876, + -0.004742866408936513, + -0.004616603782673886, + -0.00449034115641126, + -0.0043306301634734624, + -0.004170919170535666, + -0.004011208177597869, + -0.0038514971846600717, + -0.0037504870836499705, + -0.0036494769826398692, + -0.0035484668816297684, + -0.003447456780619667, + -0.00331968798626943, + -0.003191919191919192, + -0.0030303030303030303, + 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"5552b7d203291c1e62f4f95ca9627ae26b95d853", + "generated_at_utc": "2026-07-04T15:59:53.541184+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work/ex_lfs.log',\n outputDir='build/test/baselines-work/ex_lfs'),\n General(fixedBurnedVal=False,\n fixedLeftLocation=True,\n nThreads=4),\n Grid(dvtol=0.15,\n gridMax=0.001,\n gridMin=5e-06,\n vtol=0.1),\n InitialCondition(equivalenceRatio=0.9,\n oxidizer='O2:1, N2:3.76',\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=0,\n initial=0),\n PositionControl(proportionalGain=2000,\n xFinal=0.005,\n xInitial=0.005),\n Times(profileStepInterval=50),\n TerminationCondition(tolerance=1e-05))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "Note (inherited from stock example, not introduced here): conf.validate() prints \"PositionControl can only be used when either 'twinFlame' or 'cylindricalFlame' is set to True. Validation failed.\" This example configures PositionControl on a planar, non-twin flame; the stock example script has this same validation warning and still runs it. Non-fatal; run proceeds." + ], + "scheme": null, + "runtime_seconds": 30.51374578475952, + "final_time": 0.014999999999999725, + "grid_size": 148, + "scalars": { + "peak_T": 2136.2751942034624, + "consumption_speed": 0.3194129954542201, + "heat_release_rate_integral": 942559.1259877904, + "flame_position": 0.004999748994300841 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 0.0008080808080808081, + 0.0016161616161616162, + 0.0024242424242424242, + 0.0028282828282828283, + 0.0032323232323232323, + 0.0034343434343434343, + 0.0036363636363636364, + 0.003737373737373737, + 0.0038383838383838384, + 0.0038888888888888888, + 0.00393939393939394, + 0.00398989898989899, + 0.00404040404040404, + 0.004065656565656566, + 0.004090909090909091, + 0.004116161616161617, + 0.004141414141414141, + 0.004154040404040403, + 0.004166666666666666, + 0.0041792929292929284, + 0.004191919191919191, + 0.004204545454545454, + 0.004217171717171717, + 0.004229797979797979, + 0.004242424242424242, + 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Paths(logFile='build/test/baselines-work/ex_single.log',\n outputDir='build/test/baselines-work/ex_single'),\n General(flameGeometry='disc',\n nThreads=4),\n InitialCondition(Tcounterflow=300.0,\n centerWidth=0.005,\n counterflow='N2:1.0',\n equivalenceRatio=1.0,\n slopeWidth=0.001,\n xLeft=-0.01,\n xRight=0.01),\n StrainParameters(final=300.0,\n initial=300.0))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": null, + "runtime_seconds": 48.56007790565491, + "final_time": 0.01439999999999975, + "grid_size": 195, + "scalars": { + "peak_T": 2111.996608670567, + "consumption_speed": null, + "heat_release_rate_integral": 1002911.4012131758, + "flame_position": 0.00039069286729683775 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=300.00 K, T[-1]=300.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (271872315412356.44) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.002121212121212121, + -0.00202020202020202, + -0.0019065656565656567, + -0.0017929292929292934, + -0.0016982323232323238, + -0.0015782828282828293, + -0.0014772727272727281, + -0.0013257575757575756, + -0.0012499999999999998, + -0.0010858585858585861, + -0.0009406565656565663, + -0.0008333333333333335, + -0.0007260101010101005, + -0.0006249999999999995, + -0.0005176767676767674, + -0.00046717171717171704, + -0.00041666666666666664, + -0.00036616161616161624, + -0.00034090909090909104, + -0.00031565656565656585, + -0.00030303030303030325, + -0.00029040404040404065, + -0.00027777777777777805, + -0.00026515151515151545, + -0.00025252525252525285, + -0.00024621212121212155, + -0.00023989898989899025, + -0.00023358585858585895, + -0.00022727272727272765, + -0.00022095959595959635, + -0.00021464646464646505, + -0.00020833333333333375, + -0.00020202020202020245, + 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}, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/baselines/example_twin.json b/test/convergence/baselines/example_twin.json new file mode 100644 index 0000000..afe36e0 --- /dev/null +++ b/test/convergence/baselines/example_twin.json @@ -0,0 +1,1585 @@ +{ + "case": "example_twin", + "commit": "5552b7d203291c1e62f4f95ca9627ae26b95d853", + "generated_at_utc": "2026-07-04T16:00:56.916569+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work/ex_twin.log',\n outputDir='build/test/baselines-work/ex_twin'),\n General(nThreads=4,\n twinFlame=True,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n TerminationCondition(tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": null, + "runtime_seconds": 14.76136326789856, + "final_time": 0.008799999999999978, + 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8.320799311193512e-16, + 2.632660412029161e-16, + 4.38254012787825e-17, + 1.6197144014723865e-43 + ] + } + }, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/compare_baselines.py b/test/convergence/compare_baselines.py new file mode 100644 index 0000000..b814260 --- /dev/null +++ b/test/convergence/compare_baselines.py @@ -0,0 +1,146 @@ +#!/usr/bin/env python +""" +Compare two baseline JSON files produced by run_baselines.py, reporting +relative differences in the captured scalars and L2/L-infinity norms of the +profile differences (T and major species, interpolated to a common grid). + +Usage: + pixi run python test/convergence/compare_baselines.py \\ + test/convergence/baselines/example_single.json \\ + test/convergence/baselines/example_single_run2.json \\ + [--threshold 0.02] + +Exits with status 0 if every relative difference is within --threshold, +and status 1 otherwise (so this can be used as a pass/fail gate in later +tasks, e.g. Task 1.5 comparing the new convection scheme against these +Phase-0 baselines). +""" + +import argparse +import json +import sys + +import numpy as np + + +def load(path): + with open(path) as f: + return json.load(f) + + +def relative_diff(a, b): + """Relative difference of two scalars, robust to values near zero.""" + if a is None or b is None: + return None + scale = max(abs(a), abs(b), 1e-300) + return abs(a - b) / scale + + +def compare_scalars(a, b): + rows = [] + keys = sorted(set(a['scalars']) | set(b['scalars'])) + for key in keys: + va = a['scalars'].get(key) + vb = b['scalars'].get(key) + rows.append((key, va, vb, relative_diff(va, vb))) + return rows + + +def interpolate_to_common_grid(xa, ya, xb, yb, n=1000): + """Interpolate two profiles (xa,ya) and (xb,yb) onto a shared uniform + grid spanning the overlap of their domains.""" + xa = np.asarray(xa) + ya = np.asarray(ya) + xb = np.asarray(xb) + yb = np.asarray(yb) + + lo = max(xa.min(), xb.min()) + hi = min(xa.max(), xb.max()) + if hi <= lo: + raise ValueError('Profiles do not overlap in x') + + grid = np.linspace(lo, hi, n) + ia = np.interp(grid, xa, ya) + ib = np.interp(grid, xb, yb) + return ia, ib + + +def profile_norms(xa, ya, xb, yb): + ia, ib = interpolate_to_common_grid(xa, ya, xb, yb) + diff = ia - ib + scale = max(np.max(np.abs(ia)), np.max(np.abs(ib)), 1e-300) + l2 = np.sqrt(np.mean(diff**2)) / scale + linf = np.max(np.abs(diff)) / scale + return l2, linf + + +def compare_profiles(a, b): + rows = [] + xa, xb = a['profiles']['x'], b['profiles']['x'] + + l2, linf = profile_norms(xa, a['profiles']['T'], xb, b['profiles']['T']) + rows.append(('T', l2, linf)) + + species = sorted(set(a['profiles']['species']) & set(b['profiles']['species'])) + for sp in species: + l2, linf = profile_norms(xa, a['profiles']['species'][sp], + xb, b['profiles']['species'][sp]) + rows.append(('Y_' + sp, l2, linf)) + + only_a = sorted(set(a['profiles']['species']) - set(b['profiles']['species'])) + only_b = sorted(set(b['profiles']['species']) - set(a['profiles']['species'])) + return rows, only_a, only_b + + +def main(): + parser = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + parser.add_argument('baselineA') + parser.add_argument('baselineB') + parser.add_argument('--threshold', type=float, default=0.02, + help='Relative-difference pass/fail threshold, applied to ' + 'both scalars and normalized profile norms (default: 0.02)') + args = parser.parse_args() + + a = load(args.baselineA) + b = load(args.baselineB) + + print('Comparing:') + print(' A: %s (case=%s, commit=%s)' % (args.baselineA, a.get('case'), a.get('commit'))) + print(' B: %s (case=%s, commit=%s)' % (args.baselineB, b.get('case'), b.get('commit'))) + if a.get('case') != b.get('case'): + print('WARNING: comparing different cases (%r vs %r)' % (a.get('case'), b.get('case'))) + print() + + worst = 0.0 + + print('Scalars (name: A, B, relative diff):') + for key, va, vb, rel in compare_scalars(a, b): + if rel is None: + print(' %-28s %r vs %r (skipped: null value)' % (key, va, vb)) + continue + worst = max(worst, rel) + flag = '' if rel <= args.threshold else ' <-- EXCEEDS THRESHOLD' + print(' %-28s %.6g vs %.6g rel_diff=%.4g%s' % (key, va, vb, rel, flag)) + print() + + print('Profiles (normalized L2 / Linf norms of the difference, common grid):') + rows, only_a, only_b = compare_profiles(a, b) + for name, l2, linf in rows: + worst = max(worst, l2, linf) + flag = '' if max(l2, linf) <= args.threshold else ' <-- EXCEEDS THRESHOLD' + print(' %-28s L2=%.4g Linf=%.4g%s' % (name, l2, linf, flag)) + if only_a: + print(' Species only in A (not compared): %s' % ', '.join(only_a)) + if only_b: + print(' Species only in B (not compared): %s' % ', '.join(only_b)) + print() + + passed = worst <= args.threshold + print('Result: %s (worst relative difference/norm = %.4g, threshold = %.4g)' + % ('PASS' if passed else 'FAIL', worst, args.threshold)) + sys.exit(0 if passed else 1) + + +if __name__ == '__main__': + main() diff --git a/test/convergence/plot_convergence.py b/test/convergence/plot_convergence.py new file mode 100644 index 0000000..0cdfa64 --- /dev/null +++ b/test/convergence/plot_convergence.py @@ -0,0 +1,304 @@ +#!/usr/bin/env python +""" +Plot grid-convergence curves from the JSON files produced by +run_convergence.py (the errTol-ladder study; see spec §6.4 and +docs/superpowers/specs/2026-07-05-error-based-grid-adaptation-design.md §4). + +For each requested case, loads every ``results/__rung*.json`` +file (excluding any ``--damp-const`` trials, which are a separate one-off +comparison, not part of the main convergence ladder), takes the finest +(largest-N) ``secondOrderLimited`` run as the reference solution, and +produces, per (case, metric): + +- error vs. N (log-log) -- the original Task 2.2 view. +- error vs. errTol (log-log) -- the parity view (Task G6): same-errTol + points from both schemes should track within a bounded band. + +It also writes, per case, an sol/fou N-ratio table at matched errTol (rung +index), and a combined errTol -> measured-QoI-error markdown table across +all cases/schemes for use in user docs. + +Note: this script has always kept its metadata in scheme-and-tolerance- +agnostic terms (``grid_tolerances`` is a free-form dict; runs are grouped +purely by case/scheme/rung) -- there is no ``vtol``/``dvtol`` naming to +migrate here. Task G6 only adds the errTol-specific views above. + +Usage: + pixi run python test/convergence/plot_convergence.py \\ + [--cases strained twin cylindrical] \\ + [--resultsdir test/convergence/results] \\ + [--outdir test/convergence/results/plots] + +Requires at least one secondOrderLimited run per requested case to serve as +the reference; requires at least two runs total (any scheme) to plot a +curve. Cases/metrics without enough data are skipped with a warning, not a +hard failure, since this script may be run against a partial results +directory. +""" + +import argparse +import glob +import json +import os + +import matplotlib +matplotlib.use('Agg') +import matplotlib.pyplot as plt + +CASES = ('strained', 'twin', 'cylindrical') +SCHEMES = ('firstOrderUpwind', 'secondOrderLimited') +METRICS = ('consumption_speed', 'peak_T') + +# Categorical slots 1 (blue) and 2 (aqua) from the project's validated +# palette, assigned in fixed order (new default scheme first). +COLORS = { + 'secondOrderLimited': '#2a78d6', + 'firstOrderUpwind': '#1baf7a', +} +MARKERS = { + 'secondOrderLimited': 'o', + 'firstOrderUpwind': 's', +} + + +def load_runs(resultsdir, case): + """Load all non-damp-const runs for a case, grouped by scheme.""" + runs = {scheme: [] for scheme in SCHEMES} + for path in sorted(glob.glob(os.path.join(resultsdir, '%s_*_rung*.json' % case))): + with open(path) as f: + data = json.load(f) + if data.get('case') != case: + continue + if data.get('damp_const') is not None: + continue # separate trial, not part of the main ladder + scheme = data.get('scheme') + if scheme not in runs: + continue + runs[scheme].append(data) + for scheme in runs: + runs[scheme].sort(key=lambda d: d['N']) + return runs + + +def reference_run_and_value(case, metric, runs): + """Pick the finest (largest-N) secondOrderLimited run as the reference + solution and return (reference_run, ref_value), or (None, None) if + unavailable. Shared by all plot/table functions below so every view + uses the same reference convention (matches the Task 2.2 precedent in + the spec addendum §P2.2 / calibration-notes.md).""" + ref_candidates = runs.get('secondOrderLimited', []) + if not ref_candidates: + print(' [skip] %s / %s: no secondOrderLimited runs found for reference' % + (case, metric)) + return None, None + reference_run = ref_candidates[-1] # largest N + ref_value = reference_run['scalars'].get(metric) + if ref_value is None: + print(' [skip] %s / %s: reference run has null %s' % (case, metric, metric)) + return None, None + return reference_run, ref_value + + +def scheme_errors(metric, runs, reference_run, ref_value): + """Per scheme, list of (N, errTol, rung, err) tuples vs. (reference_run, + ref_value), excluding the reference run itself and non-positive/None + errors (zero error breaks the log scale; a real duplicate is not + informative on a log-log plot either).""" + out = {} + for scheme in SCHEMES: + points = [] + for run in runs.get(scheme, []): + value = run['scalars'].get(metric) + if value is None or run is reference_run: + continue + err = abs(value - ref_value) / abs(ref_value) + if err <= 0: + continue + errtol = run.get('grid_tolerances', {}).get('errTol') + points.append((run['N'], errtol, run.get('rung'), err)) + out[scheme] = points + return out + + +def plot_case_metric(case, metric, runs, outdir): + reference_run, ref_value = reference_run_and_value(case, metric, runs) + if reference_run is None: + return + errors = scheme_errors(metric, runs, reference_run, ref_value) + + fig, ax = plt.subplots(figsize=(6, 4.5)) + any_plotted = False + for scheme in SCHEMES: + points = [(N, err) for N, errtol, rung, err in errors[scheme]] + if len(points) < 2: + continue + any_plotted = True + Ns, errs = zip(*points) + ax.loglog(Ns, errs, marker=MARKERS[scheme], markersize=8, linewidth=2, + color=COLORS[scheme], label=scheme) + + if not any_plotted: + print(' [skip] %s / %s: fewer than 2 comparable points for any scheme' % + (case, metric)) + plt.close(fig) + return + + ax.set_xlabel('N (grid points)') + ax.set_ylabel('relative error vs. finest secondOrderLimited run') + ax.set_title('%s: %s convergence' % (case, metric)) + ax.grid(True, which='both', linewidth=0.5, color='#c3c2b7', alpha=0.5) + ax.legend(frameon=False) + fig.tight_layout() + + os.makedirs(outdir, exist_ok=True) + out_path = os.path.join(outdir, '%s_%s.png' % (case, metric)) + fig.savefig(out_path, dpi=150) + plt.close(fig) + print(' wrote %s' % out_path) + + +def plot_case_metric_vs_errtol(case, metric, runs, outdir): + """The parity view (Task G6, spec §4): error vs. errTol (log-log), one + line per scheme. At matched errTol the two schemes' errors should track + within a bounded band (the ~2x parity acceptance / errTol^(1/6) drift + documented in spec §2).""" + reference_run, ref_value = reference_run_and_value(case, metric, runs) + if reference_run is None: + return + errors = scheme_errors(metric, runs, reference_run, ref_value) + + fig, ax = plt.subplots(figsize=(6, 4.5)) + any_plotted = False + for scheme in SCHEMES: + points = [(errtol, err) for N, errtol, rung, err in errors[scheme] + if errtol is not None] + if len(points) < 2: + continue + any_plotted = True + points.sort() + errtols, errs = zip(*points) + ax.loglog(errtols, errs, marker=MARKERS[scheme], markersize=8, linewidth=2, + color=COLORS[scheme], label=scheme) + + if not any_plotted: + print(' [skip] %s / %s (vs errTol): fewer than 2 comparable points for any scheme' % + (case, metric)) + plt.close(fig) + return + + ax.invert_xaxis() # tighter tolerance (smaller errTol) to the right + ax.set_xlabel('errTol') + ax.set_ylabel('relative error vs. finest secondOrderLimited run') + ax.set_title('%s: %s vs. errTol (parity view)' % (case, metric)) + ax.grid(True, which='both', linewidth=0.5, color='#c3c2b7', alpha=0.5) + ax.legend(frameon=False) + fig.tight_layout() + + os.makedirs(outdir, exist_ok=True) + out_path = os.path.join(outdir, '%s_%s_vs_errtol.png' % (case, metric)) + fig.savefig(out_path, dpi=150) + plt.close(fig) + print(' wrote %s' % out_path) + + +def n_ratio_table(case, runs): + """sol/fou N-ratio at matched errTol (matched by rung index, since both + schemes share the same nominal errTol per rung -- see RUNGS in + run_convergence.py). Returns a list of + (rung, errTol_fou, errTol_sol, N_fou, N_sol, ratio) sorted by rung.""" + by_rung = {'firstOrderUpwind': {}, 'secondOrderLimited': {}} + for scheme in SCHEMES: + for run in runs.get(scheme, []): + rung = run.get('rung') + if rung is not None: + by_rung[scheme][rung] = run + rows = [] + for rung in sorted(set(by_rung['firstOrderUpwind']) & set(by_rung['secondOrderLimited'])): + fou_run = by_rung['firstOrderUpwind'][rung] + sol_run = by_rung['secondOrderLimited'][rung] + n_fou = fou_run['N'] + n_sol = sol_run['N'] + rows.append((rung, + fou_run.get('grid_tolerances', {}).get('errTol'), + sol_run.get('grid_tolerances', {}).get('errTol'), + n_fou, n_sol, + n_fou / n_sol if n_sol else float('nan'))) + return rows + + +def write_errtol_error_table(cases, resultsdir, outdir): + """Combined errTol -> measured-QoI-error markdown table across all + cases/schemes/metrics (deliverable: docs artifact per spec §4), plus the + sol/fou N-ratio at matched errTol per case.""" + os.makedirs(outdir, exist_ok=True) + out_path = os.path.join(outdir, 'errtol_error_table.md') + lines = ['# errTol -> measured QoI error', + '', + 'Reference (per case/metric): finest (largest-N) ' + '`secondOrderLimited` run loaded from `%s`. Generated by ' + '`plot_convergence.py`; do not hand-edit.' % resultsdir, + ''] + for case in cases: + runs = load_runs(resultsdir, case) + n_found = sum(len(v) for v in runs.values()) + if n_found == 0: + continue + lines.append('## %s' % case) + lines.append('') + for metric in METRICS: + reference_run, ref_value = reference_run_and_value(case, metric, runs) + if reference_run is None: + continue + errors = scheme_errors(metric, runs, reference_run, ref_value) + lines.append('### %s (ref N=%d, value=%.6g)' % + (metric, reference_run['N'], ref_value)) + lines.append('') + lines.append('| scheme | rung | errTol | N | rel. error |') + lines.append('|---|---|---|---|---|') + for scheme in SCHEMES: + for N, errtol, rung, err in sorted( + errors[scheme], key=lambda p: (p[2] if p[2] is not None else -1)): + lines.append('| %s | %s | %s | %d | %.3e |' % + (scheme, rung, errtol, N, err)) + lines.append('') + ratio_rows = n_ratio_table(case, runs) + if ratio_rows: + lines.append('### N-ratio (fou/sol) at matched errTol') + lines.append('') + lines.append('| rung | errTol (fou) | errTol (sol) | N (fou) | N (sol) | N ratio |') + lines.append('|---|---|---|---|---|---|') + for rung, et_fou, et_sol, n_fou, n_sol, ratio in ratio_rows: + lines.append('| %d | %s | %s | %d | %d | %.2f |' % + (rung, et_fou, et_sol, n_fou, n_sol, ratio)) + lines.append('') + with open(out_path, 'w') as f: + f.write('\n'.join(lines) + '\n') + print(' wrote %s' % out_path) + + +def main(): + parser = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + parser.add_argument('--cases', nargs='+', choices=CASES, default=list(CASES)) + parser.add_argument('--resultsdir', default='test/convergence/results') + parser.add_argument('--outdir', default=None, + help='Default: /plots') + args = parser.parse_args() + outdir = args.outdir or os.path.join(args.resultsdir, 'plots') + + for case in args.cases: + print('=== %s ===' % case) + runs = load_runs(args.resultsdir, case) + n_found = sum(len(v) for v in runs.values()) + if n_found == 0: + print(' no result JSON files found for case %r in %s' % (case, args.resultsdir)) + continue + for metric in METRICS: + plot_case_metric(case, metric, runs, outdir) + plot_case_metric_vs_errtol(case, metric, runs, outdir) + + write_errtol_error_table(args.cases, args.resultsdir, outdir) + + +if __name__ == '__main__': + main() diff --git a/test/convergence/results/.gitkeep b/test/convergence/results/.gitkeep new file mode 100644 index 0000000..e69de29 diff --git a/test/convergence/results/baselines-errtol/example_cylindrical_inward.json b/test/convergence/results/baselines-errtol/example_cylindrical_inward.json new file mode 100644 index 0000000..00d6186 --- /dev/null +++ b/test/convergence/results/baselines-errtol/example_cylindrical_inward.json @@ -0,0 +1,1746 @@ +{ + "case": "example_cylindrical_inward", + "commit": "e3a1b8873f4a7ee56e6182c73e0026a7bd19df76-dirty", + "generated_at_utc": "2026-07-06T11:54:14.095381+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-errtol/ex_cylindrical_inward.log',\n outputDir='build/test/baselines-work-errtol/ex_cylindrical_inward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.006),\n StrainParameters(final=200,\n initial=200),\n PositionControl(xFinal=0.002,\n xInitial=0.002),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 20.889394283294678, + "final_time": 0.014199999999999758, + "grid_size": 170, + "total_convection_steps": 291392, + "scalars": { + "peak_T": 1715.6371241117959, + "consumption_speed": 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a/test/convergence/results/baselines-errtol/example_cylindrical_outward.json b/test/convergence/results/baselines-errtol/example_cylindrical_outward.json new file mode 100644 index 0000000..ff108b6 --- /dev/null +++ b/test/convergence/results/baselines-errtol/example_cylindrical_outward.json @@ -0,0 +1,1586 @@ +{ + "case": "example_cylindrical_outward", + "commit": "e3a1b8873f4a7ee56e6182c73e0026a7bd19df76-dirty", + "generated_at_utc": "2026-07-06T11:54:23.597128+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-errtol/ex_cylindrical_outward.log',\n outputDir='build/test/baselines-work-errtol/ex_cylindrical_outward'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n nThreads=4,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 9.464895963668823, + "final_time": 0.00800000000000001, + "grid_size": 154, + "total_convection_steps": 184692, + "scalars": { + "peak_T": 1791.654474871441, + "consumption_speed": 0.22758866453259308, + "heat_release_rate_integral": 505293.33365456806, + "flame_position": 0.002058364365887226 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 5.0505050505050505e-05, + 0.00015151515151515152, + 0.0002525252525252525, + 0.00035353535353535354, + 0.00045454545454545455, + 0.0005555555555555556, + 0.0006565656565656566, + 0.0007575757575757576, + 0.0008585858585858586, + 0.0009595959595959596, + 0.0010606060606060605, + 0.0011616161616161617, + 0.0012626262626262625, + 0.0013636363636363637, + 0.0014646464646464645, + 0.0015151515151515152, + 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"2026-07-06T11:54:49.065184+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-errtol/ex_diffusion.log',\n outputDir='build/test/baselines-work-errtol/ex_diffusion'),\n General(nThreads=2),\n InitialCondition(Tfuel=600,\n Toxidizer=600,\n centerWidth=0.002,\n flameType='diffusion',\n fuel='CH4:1.0, N2:2.0',\n slopeWidth=0.001,\n xLeft=-0.004,\n xRight=0.004),\n StrainParameters(final=100,\n initial=100),\n Times(globalTimestep=1e-05,\n profileStepInterval=20),\n TerminationCondition(tEnd=0.01))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 25.43674325942993, + "final_time": 0.01000999999999976, + "grid_size": 212, + "total_convection_steps": 163615, + "scalars": { + "peak_T": 1986.190501172628, + "consumption_speed": null, + "heat_release_rate_integral": 184609.78282403864, + "flame_position": 0.0002888772627145088 + }, + "scalar_notes": { + "consumption_speed": "Not physically meaningful for this configuration: the domain boundary temperatures are nearly equal (T[0]=600.00 K, T[-1]=600.00 K), so the premixed consumption-speed formula Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. Raw solver value (inf) discarded and replaced with null." + }, + "profiles": { + "x": [ + -0.007707380192321011, + -0.007555067920308493, + -0.0074027556482959755, + -0.007210094170234106, + -0.007088244352624092, + -0.006966394535014077, + -0.006812265352564581, + -0.0066581361701150855, + -0.006463176461939063, + -0.006339873115979467, + -0.00621656977001987, + -0.006060602003479052, + -0.005904634236938234, + -0.0057073488834028805, + -0.0055825746701702265, + -0.0054578004569375725, + -0.0052999721741092895, + -0.0051421438912810065, + -0.00494250515010876, + -0.004742866408936513, + -0.004616603782673886, + -0.00449034115641126, + -0.0043306301634734624, + -0.004170919170535666, + -0.004011208177597869, + -0.0038514971846600717, + -0.0037504870836499705, + -0.0036494769826398692, + -0.0035484668816297684, + -0.003447456780619667, + -0.00331968798626943, + -0.003191919191919192, + -0.0031111111111111114, + -0.0030303030303030303, + -0.0029494949494949492, + -0.0028686868686868686, 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fixedLeftLocation=True,\n nThreads=4),\n Grid(dvtol=0.15,\n gridMax=0.001,\n gridMin=5e-06,\n vtol=0.1),\n InitialCondition(equivalenceRatio=0.9,\n oxidizer='O2:1, N2:3.76',\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=0,\n initial=0),\n PositionControl(proportionalGain=2000,\n xFinal=0.005,\n xInitial=0.005),\n Times(profileStepInterval=50),\n TerminationCondition(tolerance=1e-05))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)", + "Note (inherited from stock example, not introduced here): conf.validate() prints \"PositionControl can only be used when either 'twinFlame' or 'cylindricalFlame' is set to True. Validation failed.\" This example configures PositionControl on a planar, non-twin flame; the stock example script has this same validation warning and still runs it. Non-fatal; run proceeds." + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 20.11384129524231, + "final_time": 0.0058000000000000135, + "grid_size": 183, + "total_convection_steps": 673967, + "scalars": { + "peak_T": 2135.231922740201, + "consumption_speed": 0.310060574660411, + "heat_release_rate_integral": 913505.9772236925, + "flame_position": 0.004991782313354438 + }, + "scalar_notes": {}, + "profiles": { + "x": [ + 0.0, + 0.0008080808080808081, + 0.0016161616161616162, + 0.00202020202020202, + 0.0024242424242424242, + 0.0026262626262626263, + 0.0028282828282828283, + 0.0030303030303030303, + 0.0031313131313131315, + 0.0032323232323232323, + 0.003333333333333333, + 0.0034343434343434343, + 0.0035353535353535356, + 0.0036363636363636364, + 0.0036868686868686868, + 0.003737373737373737, + 0.003787878787878788, + 0.0038383838383838384, + 0.0038888888888888888, + 0.003914141414141414, + 0.00393939393939394, + 0.003964646464646464, + 0.00398989898989899, + 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newline at end of file diff --git a/test/convergence/results/baselines-errtol/example_twin.json b/test/convergence/results/baselines-errtol/example_twin.json new file mode 100644 index 0000000..796c74a --- /dev/null +++ b/test/convergence/results/baselines-errtol/example_twin.json @@ -0,0 +1,1736 @@ +{ + "case": "example_twin", + "commit": "e3a1b8873f4a7ee56e6182c73e0026a7bd19df76-dirty", + "generated_at_utc": "2026-07-06T12:09:47.982915+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/baselines-work-errtol/ex_twin.log',\n outputDir='build/test/baselines-work-errtol/ex_twin'),\n General(nThreads=4,\n twinFlame=True,\n unburnedLeft=False),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n TerminationCondition(tEnd=10))\n", + "deviations_from_stock": [ + "Paths.outputDir/logFile redirected into scratch --outdir (no effect on physics)" + ], + "scheme": "secondOrderLimited", + "runtime_seconds": 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b/test/convergence/results/calibration-notes.md new file mode 100644 index 0000000..51227c1 --- /dev/null +++ b/test/convergence/results/calibration-notes.md @@ -0,0 +1,187 @@ +# Task G5: Calibration of C_2 (secondOrderLimited errCoeff) and the default errTol + +Working notes for the calibration pass. Raw JSONs for the runs referenced here +live in `test/convergence/results-errtol/` (pre-calibration, C_2 = 1/15, +rungs 1-4 of the errTol ladder, all 3 cases x both schemes) and +`test/convergence/results-errtol-recal/` (post-calibration runs, C_2 = 0.0139). +These directories are untracked scratch outputs; this file records the numbers +that matter. All runs completed on the first attempt (no retries) unless noted. + +Code state: errTol-ladder harness from G4; error-budget criterion from G2 +(`E = errCoeff * h^(p+1) * max|d^(p+1)v| <= errTol * range(v)`), with +firstOrderUpwind (fou): p=1, C_1 = 0.125 and secondOrderLimited (sol): p=2, +C_2 = 1/15 before this calibration. + +## 1. Pre-calibration convergence tables (C_2 = 1/15) + +Reference for the error columns = rung 4 of the same (case, scheme), per the +Phase-2 protocol. `err_cs` / `err_pT` are relative errors of +`consumption_speed` / `peak_T`. + +### strained / firstOrderUpwind + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 80 | 0.3469285 | 1543.80 | 2.33e-02 | 6.48e-03 | +| 2 | 3.2e-3 | 122 | 0.3506173 | 1548.81 | 1.29e-02 | 3.26e-03 | +| 3 | 1.3e-3 | 172 | 0.3528842 | 1550.86 | 6.51e-03 | 1.94e-03 | +| 4 | 5e-4 | 266 | 0.3551978 | 1553.87 | (ref) | (ref) | + +### strained / secondOrderLimited + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 58 | 0.3577523 | 1559.53 | 3.73e-03 | 2.65e-04 | +| 2 | 3.2e-3 | 87 | 0.3580337 | 1559.20 | 2.94e-03 | 5.20e-05 | +| 3 | 1.3e-3 | 106 | 0.3588126 | 1559.19 | 7.74e-04 | 4.39e-05 | +| 4 | 5e-4 | 156 | 0.3590904 | 1559.12 | (ref) | (ref) | + +### twin / firstOrderUpwind + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 116 | 0.1723225 | 1839.22 | 6.07e-03 | 9.72e-04 | +| 2 | 3.2e-3 | 173 | 0.1719088 | 1840.32 | 3.66e-03 | 3.75e-04 | +| 3 | 1.3e-3 | 259 | 0.1715493 | 1840.79 | 1.56e-03 | 1.16e-04 | +| 4 | 5e-4 | 403 | 0.1712826 | 1841.01 | (ref) | (ref) | + +### twin / secondOrderLimited + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 83 | 0.1702724 | 1842.79 | 2.47e-03 | 1.90e-06 | +| 2 | 3.2e-3 | 116 | 0.1704729 | 1842.65 | 1.30e-03 | 7.29e-05 | +| 3 | 1.3e-3 | 183 | 0.1706369 | 1842.78 | 3.38e-04 | 5.12e-06 | +| 4 | 5e-4 | 234 | 0.1706947 | 1842.79 | (ref) | (ref) | + +### cylindrical / firstOrderUpwind + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 89 | 0.2271144 | 1781.83 | 1.61e-03 | 4.01e-03 | +| 2 | 3.2e-3 | 143 | 0.2271694 | 1785.27 | 1.36e-03 | 2.09e-03 | +| 3 | 1.3e-3 | 228 | 0.2273687 | 1787.73 | 4.89e-04 | 7.13e-04 | +| 4 | 5e-4 | 317 | 0.2274799 | 1789.00 | (ref) | (ref) | + +### cylindrical / secondOrderLimited + +| rung | errTol | N | consumption_speed | peak_T | err_cs | err_pT | +|------|--------|---|-------------------|--------|--------|--------| +| 1 | 8e-3 | 61 | 0.2271762 | 1791.19 | 1.91e-03 | 3.64e-04 | +| 2 | 3.2e-3 | 93 | 0.2274087 | 1791.61 | 8.90e-04 | 1.30e-04 | +| 3 | 1.3e-3 | 126 | 0.2275270 | 1791.80 | 3.71e-04 | 2.04e-05 | +| 4 | 5e-4 | 175 | 0.2276114 | 1791.84 | (ref) | (ref) | + +## 2. Parity ratios and R + +`ratio(rung) = err_fou / err_sol` at matched errTol, QoI = consumption speed +(rung-4 same-scheme references; rung 4 is excluded since its self-error is 0): + +| case | rung 1 | rung 2 | rung 3 | +|------|--------|--------|--------| +| strained | 6.25 | 4.38 | 8.42 | +| twin | 2.45 | 2.81 | 4.60 | +| cylindrical | 0.84 | 1.53 | 1.32 | + +**R = geometric mean over 9 (case, rung) pairs = 2.85** — outside the +[0.5, 2] keep-band, so C_2 was adjusted (section 3). + +Sanity checks: + +- peak_T: R_pT = 30.8, same direction (fou worse everywhere) but the + magnitude is not meaningful — sol peak_T errors run down to ~2e-6, i.e. + at reference-noise level, which inflates the ratio arbitrarily. +- Reference contamination: the rung-4 same-scheme reference biases the + slow-converging fou errors low much more than the sol errors. Recomputing + the ratios against scheme-independent continuum limits (Richardson + extrapolation of the prior vtol-study sol ladders: cs_inf = 0.35916 / + 0.1707226 / 0.22766 for strained / twin / cylindrical) gives R = 4.61. + The calibration below follows the specified protocol value R = 2.85, so it + is conservative: after recalibration sol remains somewhat *more* accurate + than fou at matched errTol on average (and cylindrical, which was already + at parity, is not pushed far below it). + +## 3. C_2 decision + +Applied: **C_2 = 1/15 -> 0.0139** in `OneDimGrid::setOptions` +(src/grid.cpp), i.e. C_2_new = (1/15) * R^(-3/2) = (1/15)/4.81. + +Note on the decision rule as written in the task brief: the brief stated +`err_sol ~ C_2^(2/3)` and `C_2_new = C_2 * R^(3/2)`. The proportionality has +an inverted sign: in the adaptation criterion a *larger* errCoeff produces a +*finer* grid (E exceeds the budget sooner), so `err_sol ~ (errTol/C_2)^(2/3)`. +Multiplying the sol error by R (the brief's stated intent, "bringing the +ratio to ~1") therefore requires scaling C_2 by R^(-3/2), not R^(+3/2). +Applying the +3/2 exponent literally would have refined sol grids ~1.7x +further and pushed the measured ratio from 2.85 up to ~8, away from parity. +The confirmation runs below verify the applied direction moves the ratio as +intended. + +GridAdaptation gtests after the change: all 7 pass +(`./bin/unittest --gtest_filter='GridAdaptation.*'`). + +### Confirmation runs (strained, rungs 2-3, both schemes, C_2 = 0.0139) + +fou control: bit-identical to pre-calibration (C_1 untouched) — confirmed +for rungs 2 and 3 (same N, same consumption speed to all digits). + +sol, errors vs the continuum limit cs_inf = 0.35916 (the post-cal rung-4 run +is too coarse, N = 130, to serve as a reference for its own ladder): + +| rung | N pre -> post | err_cs pre -> post | factor (predicted x2.85) | +|------|---------------|--------------------|--------------------------| +| 2 | 87 -> 71 | 3.14e-3 -> 2.92e-3 | x0.93 | +| 3 | 106 -> 80 | 9.67e-4 -> 2.54e-3 | x2.63 | +| 4 | 156 -> 130 | 1.94e-4 -> 1.28e-3 | x6.62 | + +Grids coarsen at every rung as expected. The error moves are noisy per rung +(the strained pre-cal curve is lumpy: rung 2 was barely better than rung 1, +rung 4 anomalously good), but the geometric-mean move over rungs 2-4 is +x2.5, matching the predicted x2.85 within the scatter, and the matched-errTol +ratio at rung 3 drops from 18.1 to 6.9 (continuum refs). Direction and +magnitude confirmed. + +## 4. Default errTol + +Decision runs: sol scheme, post-calibration C_2 = 0.0139, **default +gridMax = 2e-4** (unlike the ladder, which co-scales gridMax — this is what +a default-config user actually gets). Errors vs the continuum limits given +above (their own uncertainty is ~1.7e-4 relative for strained, ~1.2e-5 for +twin, ~1.8e-4 for cylindrical). + +| errTol | strained N / err_cs | twin N / err_cs | cylindrical N / err_cs | geo-mean err | +|--------|--------------------|-----------------|------------------------|--------------| +| 2e-4 | 98 / 1.12e-3 | 141 / 7.30e-4 | 106 / 6.14e-4 | 7.9e-4 | +| **1e-4** | **115 / 6.5e-4** | **165 / 4.2e-4** | **154 / 3.1e-4** | **4.4e-4** | +| 5e-5 | 146 / 4.11e-4 | 205 / 3.29e-4 | 172 / 1.51e-4 | 2.7e-4 | +| 2e-5 | 184 / 1.51e-4 | (not run) | (not run) | — | + +**Chosen default: errTol = 1e-4** (`Grid.errTol` in python/ember/input.py; +docstring examples: high accuracy 2e-5, minimal accuracy 5e-4, i.e. 5x +tighter / 5x looser). + +Rationale and honest accounting against the owner envelope +(err_cs ~ 1e-4 at N ~ 100): + +- The envelope is not jointly attainable on these cases with this scheme: + reaching err_cs ~ 1e-4 measurably requires errTol ~ 2e-5 and N ~ 180-250, + while N ~ 100 (errTol = 2e-4) delivers err_cs ~ 8e-4. +- errTol = 1e-4 is the balanced one-significant-figure point: N stays within + 1.2-1.7x of 100 while errors land at 3-6.5e-4 (part of which is reference + uncertainty for strained/cylindrical). Tightening to 5e-5 buys only ~1.6x + in error for ~25% more points, with visible flattening on twin + (4.2e-4 -> 3.3e-4), consistent with a far-field error floor from the + default gridMax. +- Robustness: with the ladder's co-scaled gridMax = 4e-5, strained fails + deterministically (CVODE "too many errors", 3/3 attempts) at + errTol = 2.5e-5 and 5e-5 — the known stability boundary in that regime. + With the *default* gridMax = 2e-4 the same case runs cleanly down to at + least errTol = 2e-5 (N = 184, 2.5 s). The default 1e-4 sits well inside + the stable region; the docstring's high-accuracy example 2e-5 was verified + to run on the strained case with default gridMax. + +## 5. Files changed + +- `src/grid.cpp`: sol-branch `errCoeff` 1/15 -> 0.0139 (+ comment). +- `python/ember/input.py`: `Grid.errTol` default 2e-3 -> 1e-4; docstring + updated (measured accuracy statement; example values 2e-5 / 5e-4). diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung0.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung0.json new file mode 100644 index 0000000..997589b --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:16:36.822534+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung0.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung0'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 65, + "scalars": { + "consumption_speed": 0.22607144460274667, + "peak_T": 1775.3910720579054 + }, + "scalar_notes": {}, + "total_convection_steps": 137353, + "runtime_seconds": 14.420450925827026, + "final_time": 0.008599999999999986, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung1.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung1.json new file mode 100644 index 0000000..411aad7 --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:16:55.225215+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung1.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung1'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 83, + "scalars": { + "consumption_speed": 0.22696104144929458, + "peak_T": 1778.380703589902 + }, + "scalar_notes": {}, + "total_convection_steps": 138992, + "runtime_seconds": 18.378063917160034, + "final_time": 0.008799999999999978, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung2.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung2.json new file mode 100644 index 0000000..f9357d0 --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:17:23.284028+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung2.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung2'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 140, + "scalars": { + "consumption_speed": 0.22687516486909107, + "peak_T": 1783.6699001443637 + }, + "scalar_notes": {}, + "total_convection_steps": 142087, + "runtime_seconds": 28.033611059188843, + "final_time": 0.008399999999999994, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung3.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung3.json new file mode 100644 index 0000000..758ab14 --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:18:03.393786+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung3.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung3'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 188, + "scalars": { + "consumption_speed": 0.22708840351220203, + "peak_T": 1786.722597902593 + }, + "scalar_notes": {}, + "total_convection_steps": 144657, + "runtime_seconds": 37.400917053222656, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung4.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung4.json new file mode 100644 index 0000000..dfb3090 --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung4.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 4, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:19:04.074429+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung4.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung4'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 291, + "scalars": { + "consumption_speed": 0.22752136132028875, + "peak_T": 1788.304961697671 + }, + "scalar_notes": {}, + "total_convection_steps": 202980, + "runtime_seconds": 60.65641188621521, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_firstOrderUpwind_rung5.json b/test/convergence/results/cylindrical_firstOrderUpwind_rung5.json new file mode 100644 index 0000000..23b6608 --- /dev/null +++ b/test/convergence/results/cylindrical_firstOrderUpwind_rung5.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "firstOrderUpwind", + "rung": 5, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:20:59.989491+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_firstOrderUpwind_rung5.log',\n outputDir='build/test/convergence-work/cylindrical_firstOrderUpwind_rung5'),\n General(convectionScheme='firstOrderUpwind',\n fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.055,\n gridMax=4e-05,\n vtol=0.033),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.033, + "dvtol": 0.055, + "gridMax": 4e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 449, + "scalars": { + "consumption_speed": 0.22753257151712847, + "peak_T": 1789.6854696887508 + }, + "scalar_notes": {}, + "total_convection_steps": 347290, + "runtime_seconds": 112.35797691345215, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_secondOrderLimited_rung0.json b/test/convergence/results/cylindrical_secondOrderLimited_rung0.json new file mode 100644 index 0000000..0e632c1 --- /dev/null +++ b/test/convergence/results/cylindrical_secondOrderLimited_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "secondOrderLimited", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:08:16.737857+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_secondOrderLimited_rung0.log',\n outputDir='build/test/convergence-work/cylindrical_secondOrderLimited_rung0'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 64, + "scalars": { + "consumption_speed": 0.22603898200234307, + "peak_T": 1790.9063454375967 + }, + "scalar_notes": {}, + "total_convection_steps": 144926, + "runtime_seconds": 13.71016526222229, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_secondOrderLimited_rung1.json b/test/convergence/results/cylindrical_secondOrderLimited_rung1.json new file mode 100644 index 0000000..3ccd359 --- /dev/null +++ b/test/convergence/results/cylindrical_secondOrderLimited_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "secondOrderLimited", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:08:34.350325+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_secondOrderLimited_rung1.log',\n outputDir='build/test/convergence-work/cylindrical_secondOrderLimited_rung1'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 84, + "scalars": { + "consumption_speed": 0.2270122545196172, + "peak_T": 1791.100998742515 + }, + "scalar_notes": {}, + "total_convection_steps": 155183, + "runtime_seconds": 17.588144540786743, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_secondOrderLimited_rung2.json b/test/convergence/results/cylindrical_secondOrderLimited_rung2.json new file mode 100644 index 0000000..7497f86 --- /dev/null +++ b/test/convergence/results/cylindrical_secondOrderLimited_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "secondOrderLimited", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:09:02.058624+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_secondOrderLimited_rung2.log',\n outputDir='build/test/convergence-work/cylindrical_secondOrderLimited_rung2'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 139, + "scalars": { + "consumption_speed": 0.2274779668018174, + "peak_T": 1791.6255426126154 + }, + "scalar_notes": {}, + "total_convection_steps": 182046, + "runtime_seconds": 27.684049129486084, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/cylindrical_secondOrderLimited_rung3.json b/test/convergence/results/cylindrical_secondOrderLimited_rung3.json new file mode 100644 index 0000000..8df59ba --- /dev/null +++ b/test/convergence/results/cylindrical_secondOrderLimited_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "cylindrical", + "scheme": "secondOrderLimited", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:09:42.282666+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/cylindrical_secondOrderLimited_rung3.log',\n outputDir='build/test/convergence-work/cylindrical_secondOrderLimited_rung3'),\n General(fixedLeftLocation=True,\n flameGeometry='cylindrical',\n unburnedLeft=False),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.6,\n fuel='CH4:0.5, H2:0.5',\n xLeft=0.0,\n xRight=0.005),\n StrainParameters(final=500,\n initial=500),\n Times(profileStepInterval=10,\n regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 187, + "scalars": { + "consumption_speed": 0.22760865320731188, + "peak_T": 1791.8480152706663 + }, + "scalar_notes": {}, + "total_convection_steps": 186985, + "runtime_seconds": 36.94314789772034, + "final_time": 0.00800000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/diagnostics/README.md b/test/convergence/results/diagnostics/README.md new file mode 100644 index 0000000..d081e87 --- /dev/null +++ b/test/convergence/results/diagnostics/README.md @@ -0,0 +1,22 @@ +# Task 2.2 anomaly diagnostics (analysis stage) + +These JSONs are **not** part of the convergence ladder. They are short, +throwaway probes run during the Task 2.2 analysis stage to characterize the +deterministic `secondOrderLimited` CVODE failure at the finest tolerance +rungs (see the spec's "Phase 2 findings" addendum, §P2.4). No `src/` changes +were made to produce them. + +| file | what it probes | result | +|---|---|---| +| `diag_strained_sol_rung5_noregrid.json` | rung-5 tolerances with `Debug(regridding=False)` | FAILED, byte-identical grid trajectory to the production failure — the `regridding` flag is only a verbose-print toggle (`src/debugUtils.h`), so this is a **determinism reproduction**, not a frozen-grid test | +| `diag_strained_sol_rung5_frozengrid.json` | rung-5 tolerances with `regridStepInterval=1e9`, `regridTimeInterval=1e30` (grid frozen after initial adaptation) | **COMPLETED**, N=100, bounded convection cost (~42 CVODE steps/global step). Under-resolved answer (peak_T/consumption_speed are off) — expected, since the point is to test integrator robustness on a non-refining grid, not accuracy | +| `diag_strained_sol_rung4p5.json` | intermediate "rung 4.5": `vtol=0.040, dvtol=0.065, gridMax=5.0e-5`, adaptation on | **COMPLETED**, N=269, converged scalars (consumption_speed 0.35915, peak_T 1558.92) — a stable grid fixed point exists just below rung 5 | + +A fourth probe (post-review, 2026-07-05, no JSON — outcome recorded in the +spec addendum §P2.4): strained/sol/rung 5 with `chemistryIntegrator='cvode'` +instead of the default `'qss'`, all else identical. **FAILED with the +identical signature** (grid 496→537 without settling, convection CVODE counts +~2600–2900/global step, `err_convectionIntegration.h5`), ruling out the QSS +chemistry integrator as the failure source. + +Work dir for these runs: `build/test/convergence-work-diag/` (not committed). diff --git a/test/convergence/results/diagnostics/diag_strained_sol_rung4p5.json b/test/convergence/results/diagnostics/diag_strained_sol_rung4p5.json new file mode 100644 index 0000000..5531646 --- /dev/null +++ b/test/convergence/results/diagnostics/diag_strained_sol_rung4p5.json @@ -0,0 +1,19 @@ +{ + "tag": "diag_strained_sol_rung4p5", + "grid_kwargs": { + "vtol": 0.04, + "dvtol": 0.065, + "gridMax": 5e-05 + }, + "regridding": true, + "status": "ok", + "error": null, + "commit": "e8dcdcda9abb1a8525fca49c869f0628474537ee", + "generated_at_utc": "2026-07-05T03:29:58.387750+00:00", + "N": 269, + "peak_T": 1558.9217265643144, + "consumption_speed": 0.3591531841649894, + "final_time": 0.0062000000000000145, + "total_convection_steps": 44641, + "runtime_seconds": 4.986449718475342 +} \ No newline at end of file diff --git a/test/convergence/results/diagnostics/diag_strained_sol_rung5_frozengrid.json b/test/convergence/results/diagnostics/diag_strained_sol_rung5_frozengrid.json new file mode 100644 index 0000000..bee330f --- /dev/null +++ b/test/convergence/results/diagnostics/diag_strained_sol_rung5_frozengrid.json @@ -0,0 +1,14 @@ +{ + "tag": "diag_strained_sol_rung5_frozengrid", + "status": "ok", + "error": null, + "N": 100, + "peak_T": 1901.6639539426367, + "consumption_speed": 0.8163280572478853, + "final_time": 0.0018000000000000034, + "total_convection_steps": 7826, + "runtime_seconds": 0.5329959392547607, + "commit": "e8dcdcda9abb1a8525fca49c869f0628474537ee", + "generated_at_utc": "2026-07-05T03:31:32.115829+00:00", + "note": "regridStepInterval=1e9, regridTimeInterval=1e30 -> grid frozen after initial adaptation" +} \ No newline at end of file diff --git a/test/convergence/results/diagnostics/diag_strained_sol_rung5_noregrid.json b/test/convergence/results/diagnostics/diag_strained_sol_rung5_noregrid.json new file mode 100644 index 0000000..5af8950 --- /dev/null +++ b/test/convergence/results/diagnostics/diag_strained_sol_rung5_noregrid.json @@ -0,0 +1,19 @@ +{ + "tag": "diag_strained_sol_rung5_noregrid", + "grid_kwargs": { + "vtol": 0.033, + "dvtol": 0.055, + "gridMax": 4e-05 + }, + "regridding": false, + "status": "FAILED", + "error": "Exception('CVODE Integrator had too many errors')", + "commit": "e8dcdcda9abb1a8525fca49c869f0628474537ee", + "generated_at_utc": "2026-07-05T03:29:53.392209+00:00", + "N": null, + "peak_T": null, + "consumption_speed": null, + "final_time": null, + "total_convection_steps": 117701, + "runtime_seconds": 7.486156463623047 +} \ No newline at end of file diff --git a/test/convergence/results/plots/cylindrical_consumption_speed.png b/test/convergence/results/plots/cylindrical_consumption_speed.png new file mode 100644 index 0000000..0f3aea5 Binary files /dev/null and b/test/convergence/results/plots/cylindrical_consumption_speed.png differ diff --git a/test/convergence/results/plots/cylindrical_peak_T.png b/test/convergence/results/plots/cylindrical_peak_T.png new file mode 100644 index 0000000..cd48df5 Binary files /dev/null and b/test/convergence/results/plots/cylindrical_peak_T.png differ diff --git a/test/convergence/results/plots/strained_consumption_speed.png b/test/convergence/results/plots/strained_consumption_speed.png new file mode 100644 index 0000000..ef2024f Binary files /dev/null and b/test/convergence/results/plots/strained_consumption_speed.png differ diff --git a/test/convergence/results/plots/strained_peak_T.png b/test/convergence/results/plots/strained_peak_T.png new file mode 100644 index 0000000..8acd0d8 Binary files /dev/null and b/test/convergence/results/plots/strained_peak_T.png differ diff --git a/test/convergence/results/plots/twin_consumption_speed.png b/test/convergence/results/plots/twin_consumption_speed.png new file mode 100644 index 0000000..7b36eb6 Binary files /dev/null and b/test/convergence/results/plots/twin_consumption_speed.png differ diff --git a/test/convergence/results/plots/twin_peak_T.png b/test/convergence/results/plots/twin_peak_T.png new file mode 100644 index 0000000..9753db3 Binary files /dev/null and b/test/convergence/results/plots/twin_peak_T.png differ diff --git a/test/convergence/results/strained_firstOrderUpwind_rung0.json b/test/convergence/results/strained_firstOrderUpwind_rung0.json new file mode 100644 index 0000000..b83a631 --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:17.378965+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung0.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung0'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 52, + "scalars": { + "consumption_speed": 0.32537963844187584, + "peak_T": 1530.0700347058876 + }, + "scalar_notes": {}, + "total_convection_steps": 14647, + "runtime_seconds": 0.8995974063873291, + "final_time": 0.004800000000000011, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_firstOrderUpwind_rung1.json b/test/convergence/results/strained_firstOrderUpwind_rung1.json new file mode 100644 index 0000000..9af26b2 --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:18.512454+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung1.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung1'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 79, + "scalars": { + "consumption_speed": 0.33937934809222564, + "peak_T": 1540.1477595690635 + }, + "scalar_notes": {}, + "total_convection_steps": 14149, + "runtime_seconds": 1.124171257019043, + "final_time": 0.00460000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_firstOrderUpwind_rung2.json b/test/convergence/results/strained_firstOrderUpwind_rung2.json new file mode 100644 index 0000000..8d6b9c3 --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:19.986733+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung2.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung2'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 116, + "scalars": { + "consumption_speed": 0.34260720117023286, + "peak_T": 1543.317356290068 + }, + "scalar_notes": {}, + "total_convection_steps": 13955, + "runtime_seconds": 1.4650945663452148, + "final_time": 0.00440000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_firstOrderUpwind_rung3.json b/test/convergence/results/strained_firstOrderUpwind_rung3.json new file mode 100644 index 0000000..88e4899 --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:22.383916+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung3.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung3'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 152, + "scalars": { + "consumption_speed": 0.3495098109638265, + "peak_T": 1548.6299005405187 + }, + "scalar_notes": {}, + "total_convection_steps": 19599, + "runtime_seconds": 2.3849496841430664, + "final_time": 0.005400000000000012, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_firstOrderUpwind_rung4.json b/test/convergence/results/strained_firstOrderUpwind_rung4.json new file mode 100644 index 0000000..16607cd --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung4.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 4, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:25.868025+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung4.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung4'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 234, + "scalars": { + "consumption_speed": 0.3531209042659638, + "peak_T": 1552.0945498144044 + }, + "scalar_notes": {}, + "total_convection_steps": 19787, + "runtime_seconds": 3.4734721183776855, + "final_time": 0.005000000000000011, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_firstOrderUpwind_rung5.json b/test/convergence/results/strained_firstOrderUpwind_rung5.json new file mode 100644 index 0000000..e711cfb --- /dev/null +++ b/test/convergence/results/strained_firstOrderUpwind_rung5.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "firstOrderUpwind", + "rung": 5, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:58:37.996617+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_firstOrderUpwind_rung5.log',\n outputDir='build/test/convergence-work/strained_firstOrderUpwind_rung5'),\n General(convectionScheme='firstOrderUpwind',\n fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.055,\n gridMax=4e-05,\n vtol=0.033),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.033, + "dvtol": 0.055, + "gridMax": 4e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 360, + "scalars": { + "consumption_speed": 0.35525762725328497, + "peak_T": 1554.0054152198957 + }, + "scalar_notes": {}, + "total_convection_steps": 53602, + "runtime_seconds": 8.90856385231018, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung0.json b/test/convergence/results/strained_secondOrderLimited_rung0.json new file mode 100644 index 0000000..3627db2 --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:56:52.231949+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_secondOrderLimited_rung0.log',\n outputDir='build/test/convergence-work/strained_secondOrderLimited_rung0'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 55, + "scalars": { + "consumption_speed": 0.35688074998590097, + "peak_T": 1558.766266682478 + }, + "scalar_notes": {}, + "total_convection_steps": 16245, + "runtime_seconds": 0.9123826026916504, + "final_time": 0.00460000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung0_damp15.json b/test/convergence/results/strained_secondOrderLimited_rung0_damp15.json new file mode 100644 index 0000000..4f6d2bc --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung0_damp15.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 0, + "damp_const": 15.0, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:21:35.086541+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work-damp/strained_secondOrderLimited_rung0.log',\n outputDir='build/test/convergence-work-damp/strained_secondOrderLimited_rung0'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dampConst=15.0,\n dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 15.0 + }, + "N": 55, + "scalars": { + "consumption_speed": 0.35688074998590097, + "peak_T": 1558.766266682478 + }, + "scalar_notes": {}, + "total_convection_steps": 16245, + "runtime_seconds": 0.8877990245819092, + "final_time": 0.00460000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung1.json b/test/convergence/results/strained_secondOrderLimited_rung1.json new file mode 100644 index 0000000..9b3f18e --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:56:53.378375+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_secondOrderLimited_rung1.log',\n outputDir='build/test/convergence-work/strained_secondOrderLimited_rung1'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 75, + "scalars": { + "consumption_speed": 0.35827138925077856, + "peak_T": 1558.9929932903265 + }, + "scalar_notes": {}, + "total_convection_steps": 16625, + "runtime_seconds": 1.1372408866882324, + "final_time": 0.00460000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung1_damp15.json b/test/convergence/results/strained_secondOrderLimited_rung1_damp15.json new file mode 100644 index 0000000..f91c90b --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung1_damp15.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 1, + "damp_const": 15.0, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:21:36.207519+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work-damp/strained_secondOrderLimited_rung1.log',\n outputDir='build/test/convergence-work-damp/strained_secondOrderLimited_rung1'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dampConst=15.0,\n dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 15.0 + }, + "N": 75, + "scalars": { + "consumption_speed": 0.35827138925077856, + "peak_T": 1558.9929932903265 + }, + "scalar_notes": {}, + "total_convection_steps": 16625, + "runtime_seconds": 1.1117136478424072, + "final_time": 0.00460000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung2.json b/test/convergence/results/strained_secondOrderLimited_rung2.json new file mode 100644 index 0000000..b029eaf --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:56:54.842230+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_secondOrderLimited_rung2.log',\n outputDir='build/test/convergence-work/strained_secondOrderLimited_rung2'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 115, + "scalars": { + "consumption_speed": 0.35854355944684996, + "peak_T": 1558.8078540892182 + }, + "scalar_notes": {}, + "total_convection_steps": 17120, + "runtime_seconds": 1.4547944068908691, + "final_time": 0.00440000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung2_damp15.json b/test/convergence/results/strained_secondOrderLimited_rung2_damp15.json new file mode 100644 index 0000000..68a858c --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung2_damp15.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 2, + "damp_const": 15.0, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:21:37.643161+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work-damp/strained_secondOrderLimited_rung2.log',\n outputDir='build/test/convergence-work-damp/strained_secondOrderLimited_rung2'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dampConst=15.0,\n dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 15.0 + }, + "N": 115, + "scalars": { + "consumption_speed": 0.35854355944684996, + "peak_T": 1558.8078540892182 + }, + "scalar_notes": {}, + "total_convection_steps": 17120, + "runtime_seconds": 1.4265258312225342, + "final_time": 0.00440000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung3.json b/test/convergence/results/strained_secondOrderLimited_rung3.json new file mode 100644 index 0000000..81a1393 --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:56:57.626434+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_secondOrderLimited_rung3.log',\n outputDir='build/test/convergence-work/strained_secondOrderLimited_rung3'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 145, + "scalars": { + "consumption_speed": 0.35897335301514627, + "peak_T": 1558.9617557197782 + }, + "scalar_notes": {}, + "total_convection_steps": 32500, + "runtime_seconds": 2.772515058517456, + "final_time": 0.0062000000000000145, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung3_damp15.json b/test/convergence/results/strained_secondOrderLimited_rung3_damp15.json new file mode 100644 index 0000000..c62d944 --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung3_damp15.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 3, + "damp_const": 15.0, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:21:40.368446+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work-damp/strained_secondOrderLimited_rung3.log',\n outputDir='build/test/convergence-work-damp/strained_secondOrderLimited_rung3'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dampConst=15.0,\n dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 15.0 + }, + "N": 145, + "scalars": { + "consumption_speed": 0.35897335301514627, + "peak_T": 1558.9617557197782 + }, + "scalar_notes": {}, + "total_convection_steps": 32500, + "runtime_seconds": 2.7137176990509033, + "final_time": 0.0062000000000000145, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung4.json b/test/convergence/results/strained_secondOrderLimited_rung4.json new file mode 100644 index 0000000..95e3ea3 --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung4.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 4, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:57:01.835137+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/strained_secondOrderLimited_rung4.log',\n outputDir='build/test/convergence-work/strained_secondOrderLimited_rung4'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 223, + "scalars": { + "consumption_speed": 0.3591038858135617, + "peak_T": 1558.7399807547688 + }, + "scalar_notes": {}, + "total_convection_steps": 37285, + "runtime_seconds": 4.199510335922241, + "final_time": 0.0062000000000000145, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/strained_secondOrderLimited_rung4_damp15.json b/test/convergence/results/strained_secondOrderLimited_rung4_damp15.json new file mode 100644 index 0000000..53f48ed --- /dev/null +++ b/test/convergence/results/strained_secondOrderLimited_rung4_damp15.json @@ -0,0 +1,26 @@ +{ + "case": "strained", + "scheme": "secondOrderLimited", + "rung": 4, + "damp_const": 15.0, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:21:44.399817+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work-damp/strained_secondOrderLimited_rung4.log',\n outputDir='build/test/convergence-work-damp/strained_secondOrderLimited_rung4'),\n General(fixedBurnedVal=False,\n unburnedLeft=False),\n Chemistry(mechanismFile='h2o2.yaml'),\n Grid(dampConst=15.0,\n dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.3,\n fuel='H2:1.0',\n oxidizer='O2:1.0, AR:4.0'),\n StrainParameters(final=800,\n initial=800),\n Times(regridStepInterval=10),\n TerminationCondition(measurement='dTdt',\n tEnd=2.0))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 15.0 + }, + "N": 223, + "scalars": { + "consumption_speed": 0.3591038858135617, + "peak_T": 1558.7399807547688 + }, + "scalar_notes": {}, + "total_convection_steps": 37285, + "runtime_seconds": 4.022280931472778, + "final_time": 0.0062000000000000145, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung0.json b/test/convergence/results/twin_firstOrderUpwind_rung0.json new file mode 100644 index 0000000..22b56de --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:03:41.540934+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung0.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung0'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 77, + "scalars": { + "consumption_speed": 0.17337908294006907, + "peak_T": 1838.414668427457 + }, + "scalar_notes": {}, + "total_convection_steps": 147654, + "runtime_seconds": 16.03717279434204, + "final_time": 0.009399999999999954, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung1.json b/test/convergence/results/twin_firstOrderUpwind_rung1.json new file mode 100644 index 0000000..f5ffdc8 --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:04:01.498530+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung1.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung1'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 105, + "scalars": { + "consumption_speed": 0.17269182742788833, + "peak_T": 1838.9368854718039 + }, + "scalar_notes": {}, + "total_convection_steps": 133720, + "runtime_seconds": 19.932862758636475, + "final_time": 0.008399999999999994, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung2.json b/test/convergence/results/twin_firstOrderUpwind_rung2.json new file mode 100644 index 0000000..ebfee05 --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:04:31.885459+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung2.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung2'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 165, + "scalars": { + "consumption_speed": 0.1718764269879931, + "peak_T": 1840.1592517732836 + }, + "scalar_notes": {}, + "total_convection_steps": 140924, + "runtime_seconds": 30.361504793167114, + "final_time": 0.008399999999999994, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung3.json b/test/convergence/results/twin_firstOrderUpwind_rung3.json new file mode 100644 index 0000000..234f68d --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:05:15.391710+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung3.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung3'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 245, + "scalars": { + "consumption_speed": 0.17168124774213805, + "peak_T": 1840.6897413438137 + }, + "scalar_notes": {}, + "total_convection_steps": 134547, + "runtime_seconds": 43.464348793029785, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung4.json b/test/convergence/results/twin_firstOrderUpwind_rung4.json new file mode 100644 index 0000000..8aa44c6 --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung4.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 4, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:06:22.083520+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung4.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung4'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 351, + "scalars": { + "consumption_speed": 0.17123999189645087, + "peak_T": 1840.790175820078 + }, + "scalar_notes": {}, + "total_convection_steps": 162231, + "runtime_seconds": 63.83034110069275, + "final_time": 0.00800000000000001, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_firstOrderUpwind_rung5.json b/test/convergence/results/twin_firstOrderUpwind_rung5.json new file mode 100644 index 0000000..141e16f --- /dev/null +++ b/test/convergence/results/twin_firstOrderUpwind_rung5.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "firstOrderUpwind", + "rung": 5, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:07:58.898266+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_firstOrderUpwind_rung5.log',\n outputDir='build/test/convergence-work/twin_firstOrderUpwind_rung5'),\n General(convectionScheme='firstOrderUpwind',\n twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.055,\n gridMax=4e-05,\n vtol=0.033),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.033, + "dvtol": 0.055, + "gridMax": 4e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 531, + "scalars": { + "consumption_speed": 0.17117890486638568, + "peak_T": 1841.2555563126348 + }, + "scalar_notes": {}, + "total_convection_steps": 167217, + "runtime_seconds": 96.79051327705383, + "final_time": 0.008200000000000002, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung0.json b/test/convergence/results/twin_secondOrderLimited_rung0.json new file mode 100644 index 0000000..1ac8ab7 --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung0.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 0, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:59:03.894575+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung0.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung0'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.4,\n gridMax=0.0004,\n vtol=0.24),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.24, + "dvtol": 0.4, + "gridMax": 0.0004, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 76, + "scalars": { + "consumption_speed": 0.17020903712654717, + "peak_T": 1842.6024106700731 + }, + "scalar_notes": {}, + "total_convection_steps": 130626, + "runtime_seconds": 13.431646585464478, + "final_time": 0.007400000000000018, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung1.json b/test/convergence/results/twin_secondOrderLimited_rung1.json new file mode 100644 index 0000000..1743c12 --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung1.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 1, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:59:23.101144+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung1.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung1'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.27,\n gridMax=0.00025,\n vtol=0.16),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.16, + "dvtol": 0.27, + "gridMax": 0.00025, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 100, + "scalars": { + "consumption_speed": 0.17036668674822913, + "peak_T": 1842.7984804600653 + }, + "scalar_notes": {}, + "total_convection_steps": 141771, + "runtime_seconds": 19.179869174957275, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung2.json b/test/convergence/results/twin_secondOrderLimited_rung2.json new file mode 100644 index 0000000..5479336 --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung2.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 2, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T02:59:51.963576+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung2.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung2'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.18,\n gridMax=0.00016,\n vtol=0.11),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.11, + "dvtol": 0.18, + "gridMax": 0.00016, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 162, + "scalars": { + "consumption_speed": 0.17067442725607182, + "peak_T": 1842.7709002348474 + }, + "scalar_notes": {}, + "total_convection_steps": 161318, + "runtime_seconds": 28.832168579101562, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung3.json b/test/convergence/results/twin_secondOrderLimited_rung3.json new file mode 100644 index 0000000..aafefdd --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung3.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 3, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:00:36.979577+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung3.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung3'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.12,\n gridMax=0.0001,\n vtol=0.075),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.075, + "dvtol": 0.12, + "gridMax": 0.0001, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 247, + "scalars": { + "consumption_speed": 0.17069587307420303, + "peak_T": 1842.7922154572616 + }, + "scalar_notes": {}, + "total_convection_steps": 167419, + "runtime_seconds": 41.96117067337036, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung4.json b/test/convergence/results/twin_secondOrderLimited_rung4.json new file mode 100644 index 0000000..37ffefd --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung4.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 4, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:01:43.352952+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung4.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung4'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.08,\n gridMax=6.3e-05,\n vtol=0.05),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.05, + "dvtol": 0.08, + "gridMax": 6.3e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 348, + "scalars": { + "consumption_speed": 0.17071679461021091, + "peak_T": 1842.791649253537 + }, + "scalar_notes": {}, + "total_convection_steps": 383226, + "runtime_seconds": 66.34935331344604, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/results/twin_secondOrderLimited_rung5.json b/test/convergence/results/twin_secondOrderLimited_rung5.json new file mode 100644 index 0000000..2ca7c85 --- /dev/null +++ b/test/convergence/results/twin_secondOrderLimited_rung5.json @@ -0,0 +1,26 @@ +{ + "case": "twin", + "scheme": "secondOrderLimited", + "rung": 5, + "damp_const": null, + "commit": "f38cfc31cef9a036d2fed8bbe28f47ce6be7e9e8", + "generated_at_utc": "2026-07-05T03:03:21.980027+00:00", + "config_summary": "conf = Config(\n Paths(logFile='build/test/convergence-work/twin_secondOrderLimited_rung5.log',\n outputDir='build/test/convergence-work/twin_secondOrderLimited_rung5'),\n General(twinFlame=True,\n unburnedLeft=False),\n Grid(dvtol=0.055,\n gridMax=4e-05,\n vtol=0.033),\n InitialCondition(equivalenceRatio=0.7,\n xLeft=0.0,\n xRight=0.01),\n StrainParameters(final=100,\n initial=100),\n Times(regridStepInterval=10),\n TerminationCondition(tEnd=10))\n", + "grid_tolerances": { + "vtol": 0.033, + "dvtol": 0.055, + "gridMax": 4e-05, + "gridMin": 5e-07, + "dampConst": 7 + }, + "N": 525, + "scalars": { + "consumption_speed": 0.17072136868729768, + "peak_T": 1842.7960362243891 + }, + "scalar_notes": {}, + "total_convection_steps": 461546, + "runtime_seconds": 98.6031699180603, + "final_time": 0.007800000000000019, + "attempts": 1 +} \ No newline at end of file diff --git a/test/convergence/run_baselines.py b/test/convergence/run_baselines.py new file mode 100644 index 0000000..cb06051 --- /dev/null +++ b/test/convergence/run_baselines.py @@ -0,0 +1,408 @@ +#!/usr/bin/env python +""" +Capture baseline outputs from a curated subset of Ember's example +configurations, for later regression comparison against the modified +convection solver (see the convection-scheme design doc / implementation +plan, Phase 0-1). + +Each case below is a faithful transcription of the corresponding +``python/ember/examples/example_*.py`` script, with only the output +paths redirected into a scratch directory (``--outdir``). Any other +deviation from the stock example configuration is recorded per-case in +the ``deviations_from_stock`` list and written into the output JSON. + +Usage: + pixi run python test/convergence/run_baselines.py \\ + --outdir test/convergence/baselines \\ + [--cases example_single example_diffusion ...] + +See test/convergence/README.md for details on regenerating baselines +and on the run-to-run reproducibility tolerance floor. +""" + +import argparse +import datetime +import json +import os +import re +import subprocess +import sys +import time + +import numpy as np + +REPO_ROOT = os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..')) +sys.path.insert(0, os.path.join(REPO_ROOT, 'python')) + +from ember import (Config, Paths, General, Chemistry, Grid, InitialCondition, + StrainParameters, PositionControl, Times, + TerminationCondition) + +# Minimum peak mass fraction for a species to be considered "major" and +# included in the captured profiles. +MAJOR_SPECIES_MIN_Y = 1e-3 +# Upper bound on the number of major species profiles captured, so JSON +# files stay a reasonable size regardless of mechanism size. +MAJOR_SPECIES_MAX_COUNT = 8 + + +def git_commit(): + """Return 'sha' or 'sha-dirty' for the current checkout, or None. + + "Dirty" only reflects changes to tracked files (--untracked-files=no): + untracked scratch/lock files in the working tree don't affect what code + actually ran, so they shouldn't taint the recorded commit identity. + """ + try: + sha = subprocess.check_output( + ['git', 'rev-parse', 'HEAD'], cwd=REPO_ROOT).decode().strip() + status = subprocess.check_output( + ['git', 'status', '--porcelain', '--untracked-files=no'], + cwd=REPO_ROOT).decode().strip() + return sha + ('-dirty' if status else '') + except Exception: + return None + + +# --------------------------------------------------------------------------- +# Case definitions. Each function builds a Config object equivalent to the +# stock example (see the docstring/comment for the source file) and returns +# (conf, deviations) where deviations is a list of human-readable strings +# describing any difference from the stock example configuration (other than +# the output path redirection, which is common to all cases and noted once). +# --------------------------------------------------------------------------- + +def case_single(work_dir): + # Source: python/ember/examples/example_single.py + output = os.path.join(work_dir, 'ex_single') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + General(twinFlame=False, flameGeometry='disc', nThreads=4), + InitialCondition(fuel='CH4:1.0', + oxidizer='N2:3.76, O2:1.0', + equivalenceRatio=1.0, + counterflow='N2:1.0', + Tcounterflow=300.0, + xLeft=-0.01, + xRight=0.01, + centerWidth=0.005, + slopeWidth=0.001), + StrainParameters(initial=300.0, final=300.0), + ) + return conf, [] + + +def case_diffusion(work_dir): + # Source: python/ember/examples/example_diffusion.py + output = os.path.join(work_dir, 'ex_diffusion') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + InitialCondition(flameType='diffusion', + fuel='CH4:1.0, N2:2.0', + oxidizer='N2:3.76, O2:1.0', + Tfuel=600, + Toxidizer=600, + xLeft=-0.004, + xRight=0.004, + centerWidth=0.002, + slopeWidth=0.001), + StrainParameters(initial=100, final=100), + General(nThreads=2), + Times(globalTimestep=1e-5, profileStepInterval=20), + TerminationCondition(tEnd=0.010)) + return conf, [] + + +def case_twin(work_dir): + # Source: python/ember/examples/example_twin.py + output = os.path.join(work_dir, 'ex_twin') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + General(twinFlame=True, unburnedLeft=False, nThreads=4), + InitialCondition(fuel='CH4:1.0', + equivalenceRatio=0.70, + xLeft=0.0, + xRight=0.01), + StrainParameters(initial=100, final=100), + TerminationCondition(tEnd=10)) + return conf, [] + + +def case_cylindrical_outward(work_dir): + # Source: python/ember/examples/example_cylindrical_outward.py + output = os.path.join(work_dir, 'ex_cylindrical_outward') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + Chemistry(mechanismFile='gri30.yaml'), + General(flameGeometry='cylindrical', + unburnedLeft=False, + fixedLeftLocation=True, + nThreads=4), + InitialCondition(fuel='CH4:0.5, H2:0.5', + equivalenceRatio=0.60, + xLeft=0.0, + xRight=0.005), + StrainParameters(initial=500, final=500), + TerminationCondition(tEnd=10, measurement='dTdt'), + Times(profileStepInterval=10, regridStepInterval=10), + ) + return conf, [] + + +def case_cylindrical_inward(work_dir): + # Source: python/ember/examples/example_cylindrical_inward.py + output = os.path.join(work_dir, 'ex_cylindrical_inward') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + Chemistry(mechanismFile='gri30.yaml'), + General(flameGeometry='cylindrical', + unburnedLeft=True, + fixedLeftLocation=True, + nThreads=4), + InitialCondition(fuel='CH4:0.5, H2:0.5', + equivalenceRatio=0.60, + xLeft=0.0, + xRight=0.006), + StrainParameters(initial=200, final=200), + PositionControl(xInitial=0.002, xFinal=0.002), + TerminationCondition(tEnd=10, measurement='dTdt'), + Times(profileStepInterval=10, regridStepInterval=10), + ) + return conf, [] + + +def case_laminar_flame_speed(work_dir): + # Source: python/ember/examples/example_laminarFlameSpeed.py + output = os.path.join(work_dir, 'ex_lfs') + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + InitialCondition(fuel='CH4:1.0', + oxidizer='O2:1, N2:3.76', + equivalenceRatio=0.9, + xLeft=0.0, + xRight=0.01), + StrainParameters(initial=0, final=0), + General(fixedLeftLocation=True, fixedBurnedVal=False, nThreads=4), + # vtol/dvtol removed (inert/deprecated); baselines intentionally run + # at the library-default errTol=1e-4 (the stock example itself sets + # errTol=5e-4). + Grid(gridMin=5e-6, gridMax=0.001), + PositionControl(proportionalGain=2000, xInitial=0.005, xFinal=0.005), + TerminationCondition(tolerance=1e-5), + Times(profileStepInterval=50)) + deviations = [ + 'Note (inherited from stock example, not introduced here): ' + 'conf.validate() prints "PositionControl can only be used when ' + 'either \'twinFlame\' or \'cylindricalFlame\' is set to True. ' + 'Validation failed." This example configures PositionControl on a ' + 'planar, non-twin flame; the stock example script has this same ' + 'validation warning and still runs it. Non-fatal; run proceeds.', + ] + return conf, deviations + + +CASES = { + 'example_single': case_single, + 'example_diffusion': case_diffusion, + 'example_twin': case_twin, + 'example_cylindrical_outward': case_cylindrical_outward, + 'example_cylindrical_inward': case_cylindrical_inward, + 'example_laminarFlameSpeed': case_laminar_flame_speed, +} + + +def select_major_species(species_names, Y): + """Return the names of up to MAJOR_SPECIES_MAX_COUNT species whose peak + mass fraction (over the final profile) is at least MAJOR_SPECIES_MIN_Y, + ordered from most to least abundant.""" + peak = Y.max(axis=1) + order = np.argsort(peak)[::-1] + selected = [i for i in order if peak[i] >= MAJOR_SPECIES_MIN_Y] + selected = selected[:MAJOR_SPECIES_MAX_COUNT] + return [species_names[i] for i in selected] + + + +# Matches the per-global-timestep debug log line written by FlameSolver when +# Debug.timesteps is enabled (the default), e.g.: +# t = 0.000100 (dt = 1.000e-04) [C: 12] +# The trailing integer is ConvectionSystemSplit::getNumSteps(), i.e. the +# number of CVODE steps taken by the split convection sub-integrators +# *since the last reinitialization* (which happens once per global +# timestep in FlameSolver::setState). It is therefore a per-step count, not +# a running total; to get a whole-run total we sum every occurrence in the +# log file. +CONVECTION_STEPS_RE = re.compile(r'\[C:\s*(\d+)\]') + + +def total_convection_steps(log_path): + """Sum the per-timestep convection CVODE step counts logged when + Debug.timesteps is enabled, across an entire run's log file. Returns + None if the log file is missing or contains no matching lines (e.g. + Debug.timesteps was disabled).""" + if not log_path or not os.path.isfile(log_path): + return None + total = 0 + found = False + with open(log_path) as f: + for line in f: + m = CONVECTION_STEPS_RE.search(line) + if m: + found = True + total += int(m.group(1)) + return total if found else None + + +def run_case(name, work_dir, scheme=None): + build_fn = CASES[name] + conf, deviations = build_fn(work_dir) + deviations = (['Paths.outputDir/logFile redirected into scratch --outdir ' + '(no effect on physics)'] + deviations) + + if scheme is not None: + conf.general.convectionScheme.value = scheme + conf.general.convectionScheme.isSet = True + deviations.append( + 'General.convectionScheme overridden to %r via --scheme ' + '(harness extension for Task 1.5; no other physics changes)' + % scheme) + + log_path = conf.paths.logFile.value + + conf.validate() + concrete = conf.evaluate() + + t0 = time.time() + solver = concrete.run() + runtime = time.time() - t0 + + species_names = list(concrete.gas.species_names) + T = np.asarray(solver.T) + x = np.asarray(solver.x) + Y = np.asarray(solver.Y) + + major = select_major_species(species_names, Y) + species_profiles = {sp: Y[species_names.index(sp)].tolist() for sp in major} + + peak_T = float(np.max(T)) + if not np.all(np.isfinite(T)) or not np.all(np.isfinite(Y)): + raise RuntimeError('Non-finite values encountered in T or Y for case %r' % name) + + def scalar_or_none(value): + value = float(value) + return value if np.isfinite(value) else None + + # The consumption-speed formula (Q/cp integral, normalized by + # rhou*(Tb - Tu)) is ill-conditioned when the two domain-boundary + # temperatures are nearly equal (e.g. a flame sandwiched between two + # comparably-cold/comparably-warm streams, as in a counterflow + # diffusion flame or a premixed flame opposed by a cold inert of the + # same temperature as the reactants). That near-zero denominator can + # produce NaN/inf (caught by scalar_or_none) or, due to floating-point + # error, a huge-but-finite garbage value (not caught by isfinite). + scalar_notes = {} + raw_consumption_speed = float(solver.consumptionSpeed) + boundary_dT = abs(float(T[0]) - float(T[-1])) + if not np.isfinite(raw_consumption_speed) or boundary_dT < 5.0: + consumption_speed = None + scalar_notes['consumption_speed'] = ( + 'Not physically meaningful for this configuration: the domain ' + 'boundary temperatures are nearly equal (T[0]=%.2f K, ' + 'T[-1]=%.2f K), so the premixed consumption-speed formula ' + 'Q/cp integral / (rho_u*(Tb-Tu)) has a near-zero denominator. ' + 'Raw solver value (%r) discarded and replaced with null.' + % (T[0], T[-1], raw_consumption_speed)) + else: + consumption_speed = raw_consumption_speed + + result = { + 'case': name, + 'commit': git_commit(), + 'generated_at_utc': datetime.datetime.now(datetime.timezone.utc).isoformat(), + 'config_summary': conf.stringify(), + 'deviations_from_stock': deviations, + # Convection discretization scheme actually used for this run + # (General.convectionScheme, post any --scheme override). + 'scheme': scheme if scheme is not None else concrete.general.convectionScheme, + 'runtime_seconds': runtime, + 'final_time': float(solver.tNow), + 'grid_size': int(len(x)), + # Sum of the per-global-timestep convection CVODE step counts (see + # total_convection_steps() above); None if Debug.timesteps was off + # or the log file wasn't found. Not included under 'scalars' so it + # is not swept into compare_baselines.py's scalar pass/fail check. + 'total_convection_steps': total_convection_steps(log_path), + 'scalars': { + 'peak_T': peak_T, + 'consumption_speed': consumption_speed, + 'heat_release_rate_integral': scalar_or_none(solver.heatReleaseRate), + 'flame_position': scalar_or_none(solver.flamePosition), + }, + 'scalar_notes': scalar_notes, + 'profiles': { + 'x': x.tolist(), + 'T': T.tolist(), + 'species': species_profiles, + }, + } + return result + + +def main(): + parser = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + parser.add_argument('--outdir', default='test/convergence/baselines', + help='Directory to write baseline JSON files into') + parser.add_argument('--workdir', default='build/test/baselines-work', + help='Scratch directory for Ember run outputs (HDF5 profiles, logs)') + parser.add_argument('--cases', nargs='+', choices=sorted(CASES), default=sorted(CASES), + help='Subset of cases to run (default: all curated cases)') + parser.add_argument('--suffix', default='', + help='Optional suffix appended to output JSON filenames, ' + 'e.g. "_run2" for a repeatability check') + parser.add_argument('--retries', type=int, default=3, + help='Max attempts per case. Some cases occasionally fail ' + 'with a CVODE/integrator error under multi-threaded ' + 'execution (observed thread-scheduling nondeterminism, ' + 'see README.md); retrying is usually sufficient. ' + '(default: 3)') + parser.add_argument('--scheme', choices=['firstOrderUpwind', 'secondOrderLimited'], + default=None, + help='Override General.convectionScheme for every case in this ' + 'run (harness extension added for Task 1.5). Default: no ' + 'override, i.e. use each case\'s configured default ' + '(currently secondOrderLimited).') + args = parser.parse_args() + + os.makedirs(args.outdir, exist_ok=True) + os.makedirs(args.workdir, exist_ok=True) + + total_t0 = time.time() + for name in args.cases: + print('=== Running %s ===' % name) + attempt = 0 + while True: + attempt += 1 + try: + result = run_case(name, args.workdir, scheme=args.scheme) + break + except Exception as exc: + print(' attempt %d/%d failed: %r' % (attempt, args.retries, exc)) + if attempt >= args.retries: + raise + result['attempts'] = attempt + print(' finished in %.1f s (attempts=%d, final_time=%.5g, grid_size=%d, ' + 'peak_T=%.1f, scheme=%s, convection_steps=%s)' + % (result['runtime_seconds'], attempt, result['final_time'], + result['grid_size'], result['scalars']['peak_T'], + result['scheme'], result['total_convection_steps'])) + out_path = os.path.join(args.outdir, name + args.suffix + '.json') + with open(out_path, 'w') as f: + json.dump(result, f, indent=2) + print(' wrote %s' % out_path) + + print('=== Total wall time: %.1f s ===' % (time.time() - total_t0)) + + +if __name__ == '__main__': + main() diff --git a/test/convergence/run_convergence.py b/test/convergence/run_convergence.py new file mode 100644 index 0000000..36baf8b --- /dev/null +++ b/test/convergence/run_convergence.py @@ -0,0 +1,348 @@ +#!/usr/bin/env python +""" +Grid-convergence study harness for the convection-scheme comparison (spec +§6.4, Task 2.2). This script (Task 2.1) defines the resolution ladder and +the three case configurations and can run any single (case, scheme, rung) +combination, writing one JSON file per run into ``--outdir``. + +This script only *defines* the study; it does not execute the full matrix +(that is Task 2.2). Task 2.1 only smoke-tests the coarsest rung of each +case. + +Cases (fixed strain rate and composition per case; see spec §6.4 and the +convection-scheme design doc): + +- ``strained``: an "unbounded" strained premixed H2/O2/Ar counterflow flame. + Built with ``General(unburnedLeft=False, fixedBurnedVal=False)`` on the + default planar geometry. Tracing ``FlameSolver::updateBC()`` + (src/flameSolver.cpp): with ``unburnedLeft=False`` the burned/product + index is ``jb=0`` and the unburned/reactant index is ``ju=jj``; with + ``fixedBurnedVal=False`` and this being neither a twin nor a cylindrical + flame, the left boundary falls through to + ``BoundaryCondition::ZeroGradient`` (an open, "unbounded" product-side + boundary that can extend outward as the grid adapts) while the right + boundary (the physical reactant inlet) is ``BoundaryCondition::FixedValue``. + This is the literal ``FixedValue``/``ZeroGradient`` pairing named in spec + §6.4 for Case A, and is distinct from Case B's ``ControlVolume`` path. + Composition/strain follow ``TestPremixedStrained`` + (test/python/test_flame_configs.py) and smoke_continuity_bc.py. + +- ``twin``: planar twin flame (``General(twinFlame=True, + unburnedLeft=False)``), which resolves to the ``ControlVolume`` left BC + (symmetry/stagnation plane at x=0). Config follows + ``example_twin`` / ``case_twin`` in run_baselines.py. + +- ``cylindrical``: outwardly-propagating cylindrical flame + (``General(flameGeometry='cylindrical', unburnedLeft=False, + fixedLeftLocation=True)``, i.e. curvature parameter alpha=1 in + ``OneDimGrid``), which also resolves to the ``ControlVolume`` left BC but + exercises the curved-geometry (``rphalf`` weighting) path instead of the + planar-twin path. Config follows ``example_cylindrical_outward`` / + ``case_cylindrical_outward`` in run_baselines.py. + +Resolution ladder: a 6-rung sequence of ``(errTol, gridMax)`` pairs (see +RUNGS below), index 0 = coarsest, index 5 = finest, geometrically spaced by +roughly a factor of 2.5x in errTol per rung (~100x from coarsest to +finest). ``gridMax`` co-scales alongside ``errTol`` (as it did for the +Task 2.1 vtol ladder) so the far field stays bounded even at the finest +rungs. Rung 5 targets accuracy at or beyond the old vtol rung-5 (the P2.4 +failure regime). This is a *nominal* ladder sized to produce "at least 5 +rungs spanning roughly 4x in N" per spec §6.4; the actual N achieved by +each rung is configuration-dependent (thin, highly-strained flames need +more points per unit errTol than slow ones) and should be +confirmed/retuned against the observed grid sizes, without changing the +rung *count* or *intent* documented here. + +Usage: + pixi run python test/convergence/run_convergence.py \\ + --case {strained,twin,cylindrical} \\ + --scheme {firstOrderUpwind,secondOrderLimited} \\ + [--rung N | --rungs N [N ...]] \\ + [--damp-const X] \\ + [--outdir test/convergence/results] \\ + [--workdir build/test/convergence-work] \\ + [--retries 3] \\ + [--list-rungs] + +With neither ``--rung`` nor ``--rungs`` given, all 6 rungs are run in +sequence (the Task 2.2 usage). Pass ``--rung 0`` to run only the coarsest +rung (used for the Task 2.1 smoke test). + +See test/convergence/README.md for the full protocol and output schema. +""" + +import argparse +import datetime +import os +import sys +import time +import json + +import numpy as np + +REPO_ROOT = os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..')) +sys.path.insert(0, os.path.join(REPO_ROOT, 'python')) +# Reuse the git-commit tag and the CVODE convection step-count log parser +# from the Task 0.1/1.5 baseline harness instead of duplicating them. +sys.path.insert(0, os.path.dirname(os.path.abspath(__file__))) + +from ember import (Config, Paths, General, Chemistry, Grid, InitialCondition, + StrainParameters, Times, TerminationCondition) + +from run_baselines import git_commit, total_convection_steps + +# --------------------------------------------------------------------------- +# Resolution ladder: grid-tolerance rungs, coarsest (index 0) to finest. +# See module docstring for the rationale/caveats. +# --------------------------------------------------------------------------- +# errTol ladder, coarse -> fine, ~2.5x per rung. gridMax co-scales as in the +# Task 2.1 vtol ladder so the far field stays bounded. Rung 5 targets +# accuracy at or beyond the old vtol rung-5 (the P2.4 failure regime). +RUNGS = [ + dict(errTol=2.0e-2, gridMax=4.0e-4), # 0: coarsest + dict(errTol=8.0e-3, gridMax=2.5e-4), # 1 + dict(errTol=3.2e-3, gridMax=1.6e-4), # 2 + dict(errTol=1.3e-3, gridMax=1.0e-4), # 3 + dict(errTol=5.0e-4, gridMax=6.3e-5), # 4 + dict(errTol=2.0e-4, gridMax=4.0e-5), # 5: finest +] + +CASES = ('strained', 'twin', 'cylindrical') +SCHEMES = ('firstOrderUpwind', 'secondOrderLimited') + + +def _grid_kwargs(rung_idx, damp_const): + r = RUNGS[rung_idx] + kwargs = dict(errTol=r['errTol'], gridMax=r['gridMax']) + if damp_const is not None: + kwargs['dampConst'] = damp_const + return kwargs + + +def build_strained(rung_idx, scheme, damp_const, work_dir): + tag = 'strained_%s_rung%d' % (scheme, rung_idx) + output = os.path.join(work_dir, tag) + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + General(nThreads=1, + unburnedLeft=False, + fixedBurnedVal=False, + convectionScheme=scheme), + Chemistry(mechanismFile='h2o2.yaml'), + InitialCondition(fuel='H2:1.0', + oxidizer='O2:1.0, AR:4.0', + equivalenceRatio=0.3), + StrainParameters(initial=800, final=800), + Grid(**_grid_kwargs(rung_idx, damp_const)), + Times(profileStepInterval=10, regridStepInterval=10), + TerminationCondition(tEnd=2.0, measurement='dTdt')) + return conf + + +def build_twin(rung_idx, scheme, damp_const, work_dir): + tag = 'twin_%s_rung%d' % (scheme, rung_idx) + output = os.path.join(work_dir, tag) + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + General(nThreads=1, + twinFlame=True, + unburnedLeft=False, + convectionScheme=scheme), + InitialCondition(fuel='CH4:1.0', + equivalenceRatio=0.70, + xLeft=0.0, + xRight=0.01), + StrainParameters(initial=100, final=100), + Grid(**_grid_kwargs(rung_idx, damp_const)), + Times(profileStepInterval=10, regridStepInterval=10), + TerminationCondition(tEnd=10)) + return conf + + +def build_cylindrical(rung_idx, scheme, damp_const, work_dir): + tag = 'cylindrical_%s_rung%d' % (scheme, rung_idx) + output = os.path.join(work_dir, tag) + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + Chemistry(mechanismFile='gri30.yaml'), + General(nThreads=1, + flameGeometry='cylindrical', + unburnedLeft=False, + fixedLeftLocation=True, + convectionScheme=scheme), + InitialCondition(fuel='CH4:0.5, H2:0.5', + equivalenceRatio=0.60, + xLeft=0.0, + xRight=0.005), + StrainParameters(initial=500, final=500), + Grid(**_grid_kwargs(rung_idx, damp_const)), + TerminationCondition(tEnd=10, measurement='dTdt'), + Times(profileStepInterval=10, regridStepInterval=10)) + return conf + + +BUILDERS = { + 'strained': build_strained, + 'twin': build_twin, + 'cylindrical': build_cylindrical, +} + + +def safe_consumption_speed(solver): + """Return (value_or_None, note_or_None). Mirrors the ill-conditioning + guard in run_baselines.py's run_case(): the consumption-speed formula + has a near-zero denominator whenever the two domain-boundary + temperatures are nearly equal.""" + raw = float(solver.consumptionSpeed) + T = np.asarray(solver.T) + boundary_dT = abs(float(T[0]) - float(T[-1])) + if not np.isfinite(raw) or boundary_dT < 5.0: + return None, ('consumption_speed not physically meaningful: ' + 'boundary temperatures nearly equal ' + '(T[0]=%.2f K, T[-1]=%.2f K); raw value %r discarded' + % (T[0], T[-1], raw)) + return raw, None + + +def run_once(case, scheme, rung_idx, damp_const, work_dir): + conf = BUILDERS[case](rung_idx, scheme, damp_const, work_dir) + log_path = conf.paths.logFile.value + + conf.validate() + concrete = conf.evaluate() + + t0 = time.time() + solver = concrete.run() + runtime = time.time() - t0 + + T = np.asarray(solver.T) + Y = np.asarray(solver.Y) + x = np.asarray(solver.x) + if not np.all(np.isfinite(T)) or not np.all(np.isfinite(Y)): + raise RuntimeError('Non-finite values encountered in T or Y ' + '(case=%r scheme=%r rung=%d)' % (case, scheme, rung_idx)) + + consumption_speed, consumption_speed_note = safe_consumption_speed(solver) + + result = { + 'case': case, + 'scheme': scheme, + 'rung': rung_idx, + 'damp_const': damp_const, + 'commit': git_commit(), + 'generated_at_utc': datetime.datetime.now(datetime.timezone.utc).isoformat(), + 'config_summary': conf.stringify(), + 'grid_tolerances': { + 'errTol': concrete.grid.errTol, + 'gridMax': concrete.grid.gridMax, + 'gridMin': concrete.grid.gridMin, + 'dampConst': concrete.grid.dampConst, + }, + 'N': int(len(x)), + 'scalars': { + 'consumption_speed': consumption_speed, + 'peak_T': float(np.max(T)), + }, + 'scalar_notes': ({'consumption_speed': consumption_speed_note} + if consumption_speed_note else {}), + 'total_convection_steps': total_convection_steps(log_path), + 'runtime_seconds': runtime, + 'final_time': float(solver.tNow), + } + return result + + +def run_with_retries(case, scheme, rung_idx, damp_const, work_dir, retries): + attempt = 0 + while True: + attempt += 1 + try: + result = run_once(case, scheme, rung_idx, damp_const, work_dir) + break + except Exception as exc: + print(' attempt %d/%d failed: %r' % (attempt, retries, exc)) + if attempt >= retries: + raise + result['attempts'] = attempt + return result + + +def output_filename(case, scheme, rung_idx, damp_const): + name = '%s_%s_rung%d' % (case, scheme, rung_idx) + if damp_const is not None: + name += '_damp%g' % damp_const + return name + '.json' + + +def main(): + parser = argparse.ArgumentParser( + description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + parser.add_argument('--case', choices=CASES, + help='Case to run (required unless --list-rungs)') + parser.add_argument('--scheme', choices=SCHEMES, + help='Convection scheme (required unless --list-rungs)') + parser.add_argument('--damp-const', type=float, default=None, dest='damp_const', + help='Override Grid.dampConst for this run (spec §6.4\'s ' + '"relaxed dampConst" trial). Default: use each rung\'s ' + 'own default (Grid.dampConst=7).') + parser.add_argument('--rung', type=int, default=None, choices=range(len(RUNGS)), + help='Run a single rung index (0=coarsest, %d=finest).' + % (len(RUNGS) - 1)) + parser.add_argument('--rungs', type=int, nargs='+', default=None, + choices=range(len(RUNGS)), + help='Run an explicit list of rung indices. Overrides --rung. ' + 'Default (neither given): run all rungs.') + parser.add_argument('--outdir', default='test/convergence/results', + help='Directory to write per-run JSON files into') + parser.add_argument('--workdir', default='build/test/convergence-work', + help='Scratch directory for Ember run outputs (HDF5/log files)') + parser.add_argument('--retries', type=int, default=3, + help='Max attempts per run before giving up (known flake: ' + 'occasional CVODE integrator error under multi-threaded ' + 'or stiff runs; retrying is usually sufficient). Default: 3') + parser.add_argument('--list-rungs', action='store_true', + help='Print the rung ladder (errTol/gridMax per index) and exit') + args = parser.parse_args() + + if args.list_rungs: + print('%-5s %-10s %-10s' % ('rung', 'errTol', 'gridMax')) + for i, r in enumerate(RUNGS): + print('%-5d %-10g %-10g' % (i, r['errTol'], r['gridMax'])) + return + + if args.case is None or args.scheme is None: + parser.error('--case and --scheme are required (unless --list-rungs)') + + if args.rungs is not None: + rungs_to_run = list(args.rungs) + elif args.rung is not None: + rungs_to_run = [args.rung] + else: + rungs_to_run = list(range(len(RUNGS))) + + os.makedirs(args.outdir, exist_ok=True) + os.makedirs(args.workdir, exist_ok=True) + + total_t0 = time.time() + for rung_idx in rungs_to_run: + print('=== case=%s scheme=%s rung=%d damp_const=%s ===' % + (args.case, args.scheme, rung_idx, args.damp_const)) + result = run_with_retries(args.case, args.scheme, rung_idx, + args.damp_const, args.workdir, args.retries) + print(' finished in %.1f s (attempts=%d, N=%d, final_time=%.5g, ' + 'peak_T=%.1f, consumption_speed=%s, convection_steps=%s)' + % (result['runtime_seconds'], result['attempts'], result['N'], + result['final_time'], result['scalars']['peak_T'], + result['scalars']['consumption_speed'], + result['total_convection_steps'])) + out_path = os.path.join( + args.outdir, output_filename(args.case, args.scheme, rung_idx, args.damp_const)) + with open(out_path, 'w') as f: + json.dump(result, f, indent=2) + print(' wrote %s' % out_path) + + print('=== Total wall time: %.1f s ===' % (time.time() - total_t0)) + + +if __name__ == '__main__': + main() diff --git a/test/convergence/smoke_continuity_bc.py b/test/convergence/smoke_continuity_bc.py new file mode 100644 index 0000000..3c99d61 --- /dev/null +++ b/test/convergence/smoke_continuity_bc.py @@ -0,0 +1,141 @@ +#!/usr/bin/env python +""" +Smoke test for the never-exercised continuity-BC branches of the +trapezoidal (SecondOrderLimited) continuity march in ConvectionSystemUTW::f(). + +Context: every case in run_baselines.py / test_flame_configs.py uses the +default General.continuityBC='fixedLeft'. The `stagnationPoint` and +`fixedTemperature` branches (ContinuityBoundaryCondition::Zero / ::Temp in +convectionSystem.cpp) run a structurally different rV march (forward from +jContBC AND backward from jContBC, vs. a single forward march from rV[0] for +fixedLeft) and had never actually executed under the new `secondOrderLimited` +trapezoidal scheme before this smoke test. This script is a does-it-execute- +sanely check (short runs), not a physics/convergence study -- see +test/convergence/README.md "Phase 1 review fixes" section for the results. + +Matrix: continuityBC in {stagnationPoint, fixedTemperature} x + convectionScheme in {secondOrderLimited, firstOrderUpwind} + = 4 short runs. + +Base config: a lightly modified version of TestPremixedStrained from +test/python/test_flame_configs.py (H2/O2/Ar premixed counterflow flame, +h2o2.yaml mechanism -- small and fast), with tEnd shortened only enough to +keep each run in the "few hundred timesteps" range while still letting the +solver reach a well-developed profile with an interior stagnation point and +temperature gradient (needed for the BCs under test to have something +meaningful to lock onto). fixedTemperature requires +General.splittingMethod='balanced', which is already Ember's default, so no +extra options are needed beyond continuityBC itself. + +Usage: + pixi run python test/convergence/smoke_continuity_bc.py +""" + +import os +import sys +import traceback + +import numpy as np + +REPO_ROOT = os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..')) +sys.path.insert(0, os.path.join(REPO_ROOT, 'python')) + +from ember import (Config, Paths, General, Chemistry, InitialCondition, + StrainParameters, Grid, Times, TerminationCondition) + +WORK_DIR = os.path.join(REPO_ROOT, 'build', 'test', 'smoke-continuity-bc') + +MATRIX = [ + ('stagnationPoint', 'secondOrderLimited'), + ('stagnationPoint', 'firstOrderUpwind'), + ('fixedTemperature', 'secondOrderLimited'), + ('fixedTemperature', 'firstOrderUpwind'), +] + + +def build_config(continuity_bc, scheme): + tag = '%s_%s' % (continuity_bc, scheme) + output = os.path.join(WORK_DIR, tag) + conf = Config( + Paths(outputDir=output, logFile=output + '.log'), + General(nThreads=1, + continuityBC=continuity_bc, + convectionScheme=scheme), + Chemistry(mechanismFile='h2o2.yaml'), + InitialCondition(fuel='H2:1.0', + oxidizer='O2:1.0, AR:4.0', + equivalenceRatio=0.3), + StrainParameters(initial=800, final=800), + Grid(errTol=1.2e-3), + Times(regridStepInterval=10), + TerminationCondition(tEnd=0.006, measurement=None)) + return conf + + +def run_one(continuity_bc, scheme): + conf = build_config(continuity_bc, scheme) + result = { + 'continuityBC': continuity_bc, + 'scheme': scheme, + 'completed': False, + 'error': None, + 'final_time': None, + 'grid_size': None, + 'peak_T': None, + 'min_T': None, + 'finite': None, + } + try: + ok = conf.validate() + if not ok: + result['error'] = 'conf.validate() returned False' + return result + concrete = conf.evaluate() + solver = concrete.run() + T = np.asarray(solver.T) + Y = np.asarray(solver.Y) + finite = bool(np.all(np.isfinite(T)) and np.all(np.isfinite(Y))) + result['completed'] = True + result['final_time'] = float(solver.tNow) + result['grid_size'] = int(len(np.asarray(solver.x))) + result['peak_T'] = float(np.max(T)) if finite else float('nan') + result['min_T'] = float(np.min(T)) if finite else float('nan') + result['finite'] = finite + except Exception as exc: + result['error'] = '%r\n%s' % (exc, traceback.format_exc()) + return result + + +def main(): + os.makedirs(WORK_DIR, exist_ok=True) + results = [] + for continuity_bc, scheme in MATRIX: + print('=== continuityBC=%s scheme=%s ===' % (continuity_bc, scheme)) + result = run_one(continuity_bc, scheme) + results.append(result) + if result['completed']: + print(' completed: final_time=%.5g grid_size=%d peak_T=%.1f ' + 'min_T=%.1f finite=%s' + % (result['final_time'], result['grid_size'], + result['peak_T'], result['min_T'], result['finite'])) + else: + print(' FAILED: %s' % result['error']) + + print() + print('%-20s %-18s %-10s %-10s %-8s %-8s' % + ('continuityBC', 'scheme', 'completed', 'final_t', 'peak_T', 'finite')) + any_fail = False + for r in results: + ok = r['completed'] and r['finite'] and 250 <= (r['peak_T'] or -1) <= 3000 + if not ok: + any_fail = True + print('%-20s %-18s %-10s %-10s %-8s %-8s' % + (r['continuityBC'], r['scheme'], r['completed'], + '%.4g' % r['final_time'] if r['final_time'] is not None else 'n/a', + '%.1f' % r['peak_T'] if r['peak_T'] is not None else 'n/a', + r['finite'])) + sys.exit(1 if any_fail else 0) + + +if __name__ == '__main__': + main() diff --git a/test/python/test_config.py b/test/python/test_config.py index 93b6658..afbc31d 100644 --- a/test/python/test_config.py +++ b/test/python/test_config.py @@ -54,3 +54,23 @@ def test_validate_bad_species(self): def test_validate_bad_restart(self): c = Config(InitialCondition(restartFile='nosuchfile.h5')) self.assertFalse(c.validate()) + + +def test_deprecated_grid_tolerances_warn(capsys): + conf = Config(Grid(vtol=0.1, dvtol=0.15)) + conf._warnDeprecated() + out = capsys.readouterr().out + assert 'deprecated' in out + assert 'errTol' in out + + +def test_errtol_produces_no_warning(capsys): + conf = Config(Grid(errTol=1e-3)) + conf._warnDeprecated() + assert capsys.readouterr().out == '' + + +def test_absurd_errtol_warns(capsys): + conf = Config(Grid(errTol=0.9)) + conf._warnDeprecated() + assert 'errTol' in capsys.readouterr().out diff --git a/test/python/test_flame_configs.py b/test/python/test_flame_configs.py index ed25f54..1ed4dc8 100644 --- a/test/python/test_flame_configs.py +++ b/test/python/test_flame_configs.py @@ -16,7 +16,7 @@ def setUp(self): oxidizer='O2:1.0, AR:4.0', equivalenceRatio=0.3), StrainParameters(initial=800, final=800), - Grid(vtol=0.2, dvtol=0.3), + Grid(errTol=1.2e-3), Times(regridStepInterval=10), TerminationCondition(tEnd=0.01, measurement=None)) @@ -54,7 +54,7 @@ def setUp(self): equivalenceRatio=0.3), General(nThreads=1, twinFlame=True, unburnedLeft=False), StrainParameters(initial=800, final=800), - Grid(vtol=0.2, dvtol=0.3), + Grid(errTol=1.2e-3), Times(regridStepInterval=10), TerminationCondition(tEnd=0.01, measurement=None)) @@ -96,7 +96,7 @@ def setUp(self): fuel='H2:1.0, AR:1.0', oxidizer='O2:1.0, AR:4.0'), StrainParameters(initial=400, final=400), - Grid(vtol=0.2, dvtol=0.3), + Grid(errTol=1.2e-3), Times(regridStepInterval=10), TerminationCondition(tEnd=0.01, measurement=None)) diff --git a/test/test_convectionDifferencer.cpp b/test/test_convectionDifferencer.cpp new file mode 100644 index 0000000..866693b --- /dev/null +++ b/test/test_convectionDifferencer.cpp @@ -0,0 +1,367 @@ +#include "../src/convectionDifferencer.h" +#include "gtest/gtest.h" + +#include +#include +#include +#include + +using Scheme = ConvectionDifferencer::Scheme; + +namespace { + +//! Build a minimal planar OneDimGrid from a set of node coordinates. +OneDimGrid makeGrid(const dvec& x) +{ + OneDimGrid grid; + grid.alpha = 0; + grid.beta = 1; + grid.setSize(x.size()); + grid.x = x; + grid.updateValues(); + return grid; +} + +//! Independent copy of the legacy 1st-order upwind convection loop, used as the +//! bit-identical reference. Forward difference where the velocity is negative +//! or at the left boundary node, backward difference otherwise. +dvec legacyUpwind(const dvec& y, const dvec& v, const OneDimGrid& grid) +{ + const dvec& hh = grid.hh; + dvec d = dvec::Zero(grid.nPoints); + for (size_t j = 0; j < grid.jj; j++) { + if (v[j] < 0 || j == 0) { + d[j] = (y[j+1] - y[j]) / hh[j]; + } else { + d[j] = (y[j] - y[j-1]) / hh[j-1]; + } + } + return d; +} + +//! Node coordinates for a smoothly, strongly nonuniform grid on [-L, L]. The +//! spacing density is exp(sum of a few sine modes), so adjacent spacings vary +//! smoothly (representative of the production adaptive grid) while reaching +//! adjacent-spacing ratios of order `uniformityTol` (~2) at coarse resolution. +dvec makeStretchedX(size_t N, double L, + const std::array& amps, + const std::array& phases) +{ + dvec dens(N); + for (size_t i = 0; i < N; i++) { + double xi = double(i) / (N - 1); + double e = 0.0; + for (int k = 0; k < 3; k++) { + e += amps[k] * std::sin(2 * M_PI * (k + 1) * xi + phases[k]); + } + dens[i] = std::exp(e); + } + dvec x(N); + x[0] = 0.0; + for (size_t i = 1; i < N; i++) { + x[i] = x[i-1] + 0.5 * (dens[i-1] + dens[i]); // trapezoidal integral + } + double span = x[N-1]; + for (size_t i = 0; i < N; i++) { + x[i] = x[i] / span * (2 * L) - L; + } + return x; +} + +} // anonymous namespace + +// Constant field -> derivative is identically zero for both schemes, for a +// mixed-sign velocity field. +TEST(ConvectionDifferencer, ConstantField) +{ + dvec x(6); + x << 0.0, 0.3, 0.5, 1.1, 1.4, 2.0; // nonuniform + OneDimGrid grid = makeGrid(x); + + dvec y = dvec::Constant(6, 3.7); + dvec v(6); + v << 1.0, -1.0, 1.0, -1.0, 1.0, -1.0; // mixed sign + + ConvectionDifferencer diff; + dvec d = dvec::Zero(6); + for (Scheme s : {Scheme::FirstOrderUpwind, Scheme::SecondOrderLimited}) { + diff.setScheme(s); + diff.resize(6); + diff.computeDerivatives(y, v, grid, d); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_NEAR(d[j], 0.0, 1e-13) << "j = " << j; + } + } +} + +// Linear field -> exact derivative for both schemes, for a mixed-sign velocity. +// FirstOrderUpwind is exact at nodes 0..jj-1; SecondOrderLimited is exact at +// interior nodes 1..jj-1 and sets node 0 to zero. +TEST(ConvectionDifferencer, LinearField) +{ + dvec x(7); + x << 0.0, 0.2, 0.5, 0.9, 1.0, 1.6, 2.1; // nonuniform + OneDimGrid grid = makeGrid(x); + + double a = -1.3, b = 0.4; + dvec y = a * x + b; + + // Mixed-sign interior velocity. The outermost node slopes are pinned to + // zero (sigma[0] = sigma[jj] = 0), so a reconstruction that reaches across + // one of those faces is only locally 1st-order by design (spec 3.2). That + // happens for node 1 when v > 0 and for node jj-1 when v < 0; the velocity + // here keeps those two nodes on their interior-facing branch so every + // interior node is genuinely 2nd-order and therefore linear-exact. + dvec v(7); + v << 1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0; + + ConvectionDifferencer diff; + dvec d = dvec::Zero(7); + + // FirstOrderUpwind is linear-exact at nodes 0..jj-1 for any velocity. + diff.setScheme(Scheme::FirstOrderUpwind); + diff.resize(7); + diff.computeDerivatives(y, v, grid, d); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_NEAR(d[j], a, 1e-10) << "FirstOrderUpwind, j = " << j; + } + + diff.setScheme(Scheme::SecondOrderLimited); + diff.computeDerivatives(y, v, grid, d); + EXPECT_NEAR(d[0], 0.0, 1e-13) << "SecondOrderLimited node 0 must be 0"; + for (size_t j = 1; j < grid.jj; j++) { + EXPECT_NEAR(d[j], a, 1e-10) << "SecondOrderLimited, j = " << j; + } +} + +// FirstOrderUpwind must reproduce the legacy loop bit-for-bit for random data +// and random velocities on a nonuniform grid. +TEST(ConvectionDifferencer, FirstOrderMatchesLegacy) +{ + std::mt19937 rng(12345); + std::uniform_real_distribution ud(-5.0, 5.0); + std::uniform_real_distribution uh(0.1, 1.0); + + const size_t N = 30; + dvec x(N); + x[0] = 0.0; + for (size_t i = 1; i < N; i++) { + x[i] = x[i-1] + uh(rng); // random nonuniform spacing + } + OneDimGrid grid = makeGrid(x); + + ConvectionDifferencer diff; + diff.setScheme(Scheme::FirstOrderUpwind); + diff.resize(N); + + for (int trial = 0; trial < 20; trial++) { + dvec y(N), v(N); + for (size_t i = 0; i < N; i++) { + y[i] = ud(rng); + v[i] = ud(rng); + } + dvec d = dvec::Zero(N); + diff.computeDerivatives(y, v, grid, d); + dvec ref = legacyUpwind(y, v, grid); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_EQ(d[j], ref[j]) << "trial " << trial << ", j = " << j; + } + } +} + +// SecondOrderLimited achieves ~2nd-order convergence in the interior L2 norm on +// smoothly, strongly nonuniform grids under refinement, for velocity fields +// with sign changes. Randomized but seeded (deterministic). +TEST(ConvectionDifferencer, SecondOrderConvergence) +{ + std::mt19937 rng(20260704); + std::uniform_real_distribution uphase(0.0, 2 * M_PI); + std::uniform_real_distribution uamp(0.7, 1.3); + const std::array baseAmp = {2.2, 1.1, 0.6}; + + const double w = 0.5, L = 2.5; + const std::vector Ns = {81, 161, 321, 641}; + + for (int c = 0; c < 4; c++) { + std::array phases = {uphase(rng), uphase(rng), uphase(rng)}; + std::array amps = {baseAmp[0] * uamp(rng), + baseAmp[1] * uamp(rng), + baseAmp[2] * uamp(rng)}; + + std::vector errs; + double maxRatio = 1.0; + for (size_t N : Ns) { + dvec x = makeStretchedX(N, L, amps, phases); + OneDimGrid grid = makeGrid(x); + + dvec y = (x / w).tanh(); + dvec cosh = (x / w).cosh(); + dvec exact = (1.0 / w) * (cosh * cosh).inverse(); // sech^2(x/w)/w + dvec v = (2.7 * x + double(c)).sin(); // sign changes + + ConvectionDifferencer diff; + diff.setScheme(Scheme::SecondOrderLimited); + diff.resize(N); + dvec d = dvec::Zero(N); + diff.computeDerivatives(y, v, grid, d); + + double se = 0.0; + size_t cnt = 0; + for (size_t j = 1; j < grid.jj; j++) { + se += (d[j] - exact[j]) * (d[j] - exact[j]); + cnt++; + double r = grid.hh[j] / grid.hh[j-1]; + maxRatio = std::max(maxRatio, std::max(r, 1.0 / r)); + } + errs.push_back(std::sqrt(se / cnt)); + } + + // Observed order between the two finest grids (asymptotic regime). + size_t n = Ns.size(); + double order = std::log(errs[n-2] / errs[n-1]) + / std::log(double(Ns[n-1]) / double(Ns[n-2])); + EXPECT_GE(order, 1.9) << "case " << c << ": observed order " << order + << ", max adjacent spacing ratio " << maxRatio; + } +} + +// No-new-extrema (boundedness): on monotone data the limited reconstruction +// must not introduce over/undershoots, so the derivative keeps a consistent +// sign. Tested on a strongly nonuniform grid with a steep monotone front. +TEST(ConvectionDifferencer, NoNewExtrema) +{ + std::mt19937 rng(777); + std::uniform_real_distribution uu(-1.0, 1.0); + + const size_t N = 41; + dvec x(N); + x[0] = 0.0; + double h = 1.0; + for (size_t i = 0; i < N - 1; i++) { + if (i) { + h *= std::pow(2.0, uu(rng)); // adjacent ratio in [1/2, 2] + } + x[i+1] = x[i] + h; + } + x = x / x[N-1] * 4.0 - 2.0; + OneDimGrid grid = makeGrid(x); + + dvec yInc = (x / 0.05).tanh(); // monotone increasing, steep front + + ConvectionDifferencer diff; + diff.setScheme(Scheme::SecondOrderLimited); + diff.resize(N); + dvec d = dvec::Zero(N); + + for (double vs : {1.0, -1.0}) { + dvec v = dvec::Constant(N, vs); + diff.computeDerivatives(yInc, v, grid, d); + for (size_t j = 1; j < grid.jj; j++) { + EXPECT_GE(d[j], -1e-12) + << "monotone-increasing data gave a negative slope at j = " << j + << " (v = " << vs << ")"; + } + } + + dvec yDec = -yInc; // monotone decreasing + for (double vs : {1.0, -1.0}) { + dvec v = dvec::Constant(N, vs); + diff.computeDerivatives(yDec, v, grid, d); + for (size_t j = 1; j < grid.jj; j++) { + EXPECT_LE(d[j], 1e-12) + << "monotone-decreasing data gave a positive slope at j = " << j + << " (v = " << vs << ")"; + } + } +} + +// Upwind-branch selection (FirstOrderUpwind): a mixed-sign velocity field must +// pick the correct one-sided difference at each node. Hand-computed small case. +TEST(ConvectionDifferencer, UpwindBranchSelection) +{ + dvec x(5); + x << 0.0, 1.0, 3.0, 6.0, 10.0; // hh = 1, 2, 3, 4 + OneDimGrid grid = makeGrid(x); + + dvec y(5); + y << 0.0, 1.0, 4.0, 9.0, 16.0; + dvec v(5); + v << 1.0, -2.0, 3.0, -1.0, 5.0; + + ConvectionDifferencer diff; + diff.setScheme(Scheme::FirstOrderUpwind); + diff.resize(5); + dvec d = dvec::Zero(5); + diff.computeDerivatives(y, v, grid, d); + + // j=0: forced forward -> (y1-y0)/hh0 = 1/1 + // j=1: v<0 -> forward -> (y2-y1)/hh1 = 3/2 + // j=2: v>0 -> backward -> (y2-y1)/hh1 = 3/2 + // j=3: v<0 -> forward -> (y4-y3)/hh3 = 7/4 + EXPECT_DOUBLE_EQ(d[0], 1.0); + EXPECT_DOUBLE_EQ(d[1], 1.5); + EXPECT_DOUBLE_EQ(d[2], 1.5); + EXPECT_DOUBLE_EQ(d[3], 1.75); +} + +// Upwind-branch selection (SecondOrderLimited): the reconstruction must use the +// upwind side per sign(v[j]), with the correct spacing in each face offset. +// Verified against the explicit van Albada reconstruction at an interior node. +TEST(ConvectionDifferencer, SecondOrderUpwindBranch) +{ + dvec x(5); + x << 0.0, 1.0, 3.0, 6.0, 10.0; // hh = 1, 2, 3, 4 + OneDimGrid grid = makeGrid(x); + + dvec y(5); + y << 0.0, 2.0, 3.0, 7.0, 8.0; + + auto va = [](double sm, double sp) { + return (sm * sp > 0) ? sm * sp * (sm + sp) / (sm * sm + sp * sp) : 0.0; + }; + const double hh1 = 2.0, hh2 = 3.0, hh3 = 4.0; + double sig1 = va((y[1]-y[0]) / 1.0, (y[2]-y[1]) / hh1); + double sig2 = va((y[2]-y[1]) / hh1, (y[3]-y[2]) / hh2); + double sig3 = va((y[3]-y[2]) / hh2, (y[4]-y[3]) / hh3); + double dlj2 = 0.5 * (x[3] - x[1]); + + ConvectionDifferencer diff; + diff.setScheme(Scheme::SecondOrderLimited); + diff.resize(5); + dvec d = dvec::Zero(5); + + // v > 0 at node 2: reconstruct from the left/own side. + dvec vpos = dvec::Constant(5, 1.0); + diff.computeDerivatives(y, vpos, grid, d); + double posExpected = ((y[2] + sig2 * hh2 / 2) - (y[1] + sig1 * hh1 / 2)) / dlj2; + EXPECT_NEAR(d[2], posExpected, 1e-12); + + // v < 0 at node 2: reconstruct from the right/own side. + dvec vneg = dvec::Constant(5, -1.0); + diff.computeDerivatives(y, vneg, grid, d); + double negExpected = ((y[3] - sig3 * hh2 / 2) - (y[2] - sig2 * hh1 / 2)) / dlj2; + EXPECT_NEAR(d[2], negExpected, 1e-12); + + // The two branches must genuinely differ, so branch selection matters. + EXPECT_NE(posExpected, negExpected); +} + +#ifndef NDEBUG +// The SecondOrderLimited kernel requires at least 3 grid points. (Only active +// in debug builds where asserts are enabled.) +TEST(ConvectionDifferencer, AssertsMinimumSize) +{ + dvec x(2); + x << 0.0, 1.0; + OneDimGrid grid = makeGrid(x); + dvec y(2); + y << 0.0, 1.0; + dvec v = dvec::Constant(2, 1.0); + dvec d = dvec::Zero(2); + + ConvectionDifferencer diff; + diff.setScheme(Scheme::SecondOrderLimited); + diff.resize(2); + EXPECT_DEATH(diff.computeDerivatives(y, v, grid, d), ""); +} +#endif diff --git a/test/test_gridAdaptation.cpp b/test/test_gridAdaptation.cpp new file mode 100644 index 0000000..b8750fb --- /dev/null +++ b/test/test_gridAdaptation.cpp @@ -0,0 +1,290 @@ +#include "../src/grid.h" +#include "../src/mathUtils.h" +#include "../src/readConfig.h" +#include "gtest/gtest.h" + +#include +#include + +namespace { + +const double kXcenter = 1e-3; // tanh front center [m] +const double kDelta = 1e-4; // tanh front thickness [m] + +double tanhProfile(double xx) { + return std::tanh((xx - kXcenter) / kDelta); +} + +//! Planar grid with FixedValue BCs and adaptation parameters chosen so that +//! only the criteria under test can fire (damping/gridMax neutralized). +OneDimGrid makeAdaptGrid(const dvec& x) +{ + OneDimGrid grid; + grid.alpha = 0; + grid.beta = 1; + grid.leftBC = BoundaryCondition::FixedValue; + grid.rightBC = BoundaryCondition::FixedValue; + grid.setSize(x.size()); + grid.x = x; + grid.absvtol = 1e-10; + grid.rmTol = 0.6; + grid.uniformityTol = 2.5; + grid.gridMin = 1e-8; + grid.gridMax = 1e-1; + grid.dampConst = 7; + grid.centerGridMin = 1e-8; + grid.fixedLeftLoc = false; + grid.errTol = 2e-3; + grid.errorOrder = 2; + grid.errCoeff = 1.0 / 15.0; + grid.updateValues(); + grid.dampVal = dvec::Constant(grid.nPoints, 1e6); // damping never binds + return grid; +} + +dvec uniformGrid(size_t n, double x0, double x1) +{ + dvec x(n); + for (size_t j = 0; j < n; j++) { + x[j] = x0 + (x1 - x0) * j / (n - 1); + } + return x; +} + +dvector sampleProfile(const OneDimGrid& grid) +{ + dvector v(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + v[j] = tanhProfile(grid.x[j]); + } + return v; +} + +double maxWeight(OneDimGrid& grid, const dvector& v) +{ + dvector W; + grid.computeErrorWeights(v, W); + return *std::max_element(W.begin(), W.end()); +} + +//! Refill y from the analytic profile (mimics the solver re-solving on the +//! new grid), reset dampVal, and run one adapt() pass. +void adaptOnce(OneDimGrid& grid, std::vector& y) +{ + y[0].resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + y[0][j] = tanhProfile(grid.x[j]); + } + grid.dampVal = dvec::Constant(grid.nPoints, 1e6); + grid.updated = false; + grid.adapt(y); +} + +//! adapt() to a fixed point; returns iterations used (maxIter = no fixed point). +int adaptToConvergence(OneDimGrid& grid, std::vector& y, int maxIter = 25) +{ + for (int i = 0; i < maxIter; i++) { + adaptOnce(grid, y); + if (!grid.updated) { + return i; + } + } + return maxIter; +} + +//! Max-filtered interval error estimate, mirroring the criterion in adapt(). +double intervalError(OneDimGrid& grid, const dvector& v, size_t j) +{ + dvector W; + grid.computeErrorWeights(v, W); + size_t i0 = (j == 0) ? 0 : j - 1; + size_t i1 = std::min(j + 2, grid.jj); + double w = 0; + for (size_t i = i0; i <= i1; i++) { + w = std::max(w, W[i]); + } + return grid.errCoeff * std::pow(grid.hh[j], grid.errorOrder + 1) * w; +} + +} // namespace + +// max|v''| = (4/(3*sqrt(3)))/delta^2 for tanh; max|v'''| = 2/delta^3. +TEST(GridAdaptation, ErrorWeightConvergesToAnalytic) +{ + double d2exact = 4.0 / (3.0 * std::sqrt(3.0)) / (kDelta * kDelta); + double d3exact = 2.0 / (kDelta * kDelta * kDelta); + + OneDimGrid coarse = makeAdaptGrid(uniformGrid(65, 0, 2e-3)); + OneDimGrid fine = makeAdaptGrid(uniformGrid(257, 0, 2e-3)); + dvector vCoarse = sampleProfile(coarse); + dvector vFine = sampleProfile(fine); + + // p = 2: third-derivative magnitude + double e3c = std::abs(maxWeight(coarse, vCoarse) - d3exact) / d3exact; + double e3f = std::abs(maxWeight(fine, vFine) - d3exact) / d3exact; + EXPECT_LT(e3f, 0.05); + EXPECT_LT(e3f, e3c); + + // p = 1: second-derivative magnitude + coarse.errorOrder = 1; + fine.errorOrder = 1; + double e2c = std::abs(maxWeight(coarse, vCoarse) - d2exact) / d2exact; + double e2f = std::abs(maxWeight(fine, vFine) - d2exact) / d2exact; + EXPECT_LT(e2f, 0.05); + EXPECT_LT(e2f, e2c); +} + +TEST(GridAdaptation, ErrorWeightToleratesNonuniformGrid) +{ + // Geometrically stretched grid (ratio 1.02) that still resolves the + // front: spacing at x = kXcenter is ~2.2e-5 = delta/4.5 + dvec x(220); + double xx = 0, h = 2e-6; + for (int j = 0; j < 220; j++) { + x[j] = xx; + xx += h; + h *= 1.02; + } + OneDimGrid grid = makeAdaptGrid(x); + dvector v = sampleProfile(grid); + + double d3exact = 2.0 / (kDelta * kDelta * kDelta); + EXPECT_NEAR(maxWeight(grid, v), d3exact, 0.4 * d3exact); +} + +TEST(GridAdaptation, MeetsErrorBudgetOnTanh) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + int iters = adaptToConvergence(grid, y); + ASSERT_LT(iters, 25) << "grid did not reach a fixed point"; + + grid.updateValues(); + double vRange = mathUtils::range(y[0]); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_LE(intervalError(grid, y[0], j), grid.errTol * vRange * 1.000001) + << "budget violated at interval " << j; + } + EXPECT_GT(grid.nPoints, 20u); + EXPECT_LT(grid.nPoints, 500u); +} + +TEST(GridAdaptation, SecondPassIsIdempotent) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + ASSERT_LT(adaptToConvergence(grid, y), 25); + + adaptOnce(grid, y); + EXPECT_FALSE(grid.updated) << "converged grid changed on an extra pass"; +} + +TEST(GridAdaptation, HigherOrderNeedsFewerPoints) +{ + OneDimGrid g2 = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); // p=2 + OneDimGrid g1 = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + g1.errorOrder = 1; + g1.errCoeff = 0.125; + + std::vector y1(1), y2(1); + g1.nAdapt = 1; + g2.nAdapt = 1; + ASSERT_LT(adaptToConvergence(g1, y1), 25); + ASSERT_LT(adaptToConvergence(g2, y2), 25); + EXPECT_GT(g1.nPoints, g2.nPoints); +} + +TEST(GridAdaptation, CoarsensOverresolvedGrid) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(513, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + ASSERT_LT(adaptToConvergence(grid, y), 25); + EXPECT_LT(grid.nPoints, 300u) << "over-resolved grid was not coarsened"; + + grid.updateValues(); + double vRange = mathUtils::range(y[0]); + for (size_t j = 0; j < grid.jj; j++) { + EXPECT_LE(intervalError(grid, y[0], j), grid.errTol * vRange * 1.000001); + } +} + +TEST(GridAdaptation, DampValRespectedWhileGridChanges) +{ + OneDimGrid grid = makeAdaptGrid(uniformGrid(17, 0, 2e-3)); + std::vector y(1); + grid.nAdapt = 1; + + // Damping limit hh <= dampConst*dampVal = 2e-5 in the left half only. + // Uses a custom loop because dampVal must be re-set every pass. + for (int i = 0; i < 25; i++) { + y[0].resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + y[0][j] = tanhProfile(grid.x[j]); + } + grid.dampVal.resize(grid.nPoints); + for (size_t j = 0; j < grid.nPoints; j++) { + grid.dampVal[j] = (grid.x[j] < 1e-3) ? 2e-5 / grid.dampConst : 1e6; + } + grid.updated = false; + grid.adapt(y); + if (!grid.updated) { + break; + } + } + ASSERT_FALSE(grid.updated); + + grid.updateValues(); + for (size_t j = 0; j < grid.jj; j++) { + if (grid.x[j + 1] < 1e-3) { + EXPECT_LE(grid.hh[j], 2e-5 * 1.01) + << "damping limit violated at j = " << j; + } + } +} + +//! Pins the scheme -> (errorOrder, errCoeff) mapping that setOptions() +//! establishes (grid.cpp), so a future refactor or recalibration accidentally +//! changing these literals is caught here rather than only surfacing as a +//! convergence-study regression. +TEST(GridAdaptation, SetOptionsMapsConvectionSchemeToErrorModel) +{ + ConfigOptions opts; + // Set every field setOptions() reads: ConfigOptions' default constructor + // leaves POD members indeterminate, and copying them (even into members + // this test never checks) is UB a sanitizer build would flag. + opts.fixedBurnedVal = false; + opts.unburnedLeft = false; + opts.fixedLeftLoc = false; + opts.twinFlame = false; + opts.cylindricalFlame = false; + opts.discFlame = false; + opts.boundaryTol = 5e-5; + opts.boundaryTolRm = 1e-5; + opts.unstrainedDownstreamWidth = 5; + opts.addPointCount = 3; + opts.errTol = 1e-4; + opts.rmTol = 0.6; + opts.dampConst = 7; + opts.gridMin = 5e-7; + opts.gridMax = 2e-4; + opts.uniformityTol = 2.5; + opts.absvtol = 1e-8; + opts.centerGridMin = 1e-7; + + opts.convectionScheme = "firstOrderUpwind"; + OneDimGrid gridFOU; + gridFOU.setOptions(opts); + EXPECT_EQ(gridFOU.errorOrder, 1); + EXPECT_DOUBLE_EQ(gridFOU.errCoeff, 0.125); + + opts.convectionScheme = "secondOrderLimited"; + OneDimGrid gridSOL; + gridSOL.setOptions(opts); + EXPECT_EQ(gridSOL.errorOrder, 2); + EXPECT_DOUBLE_EQ(gridSOL.errCoeff, 0.0139); +}