From 2f8ac94756283888b4886e20791f4b4a181a0a24 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Thu, 20 Aug 2026 13:49:53 -0700 Subject: [PATCH 01/19] =?UTF-8?q?feat(topology):=20register=20CAM=5FMAM4?= =?UTF-8?q?=20and=20CAM=5FMAM5=20=E2=80=94=20MAM5=20now=20has=20data,=20no?= =?UTF-8?q?t=20just=20a=20shape?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Topology already accepted nmodes=5, but nothing was registered, so "MAM5-JAX" was a validated shape with no data behind it. This lands the data. registered: ('cam_mam4', 'cam_mam5', 'e3sm_mam4_mom') cam_mam5: nmodes=5 variant=cesm is_mam5=True pcnst=108 mode 5 = coarse_strat, so4 only, sigma_g 1.2, dgnum 9e-7 mam4_jax/core/cam_topologies.py is GENERATED in the sibling repo mam-box-fortran and vendored here. That indirection is not laziness: numptr_amode, lmassptr_amode and the per-slot species properties are not tabulated in any source file -- modal_aero_data.F90 builds them at init from the chemistry preprocessor's species list -- so they can only be observed, not transcribed. The header carries the regeneration commands and a sha256 of each input dump. THE DESIGN QUESTION, settled with data. CAM has no lspectype_amode: it resolves each (mode, slot) straight to specdens_amode(l,m) and spechygro(l,m), while Topology keeps per-TYPE tables plus an index. Rather than give Topology two shapes, the generator synthesises the type list from species-name prefixes -- legitimate only if lossless, so it was checked rather than assumed. Across both topologies each of the 6 prefixes (so4, pom, soa, bc, dst, ncl) carries exactly one (density, hygroscopicity) pair in every mode it appears in. The generator reconstructs CAM's per-slot arrays and exits non-zero on mismatch, and tests/test_cam_topology.py re-checks it from the COMMITTED data, since a generator-time assertion says nothing about what landed in the repo. Full precision mattered. pom and bc both read 1.0e-10 hygroscopicity at one decimal place but are 1.000000082740371e-10 and 1.000000013351432e-10 -- float32 round-trips of 1e-10 differing in the last bits. Had the dump stayed at es12.5 the two types would have collapsed into one and the synthesis would have been silently wrong. There is a test for it. One assumption worth killing: MAM5 is NOT simply MAM4 plus a mode. The strat size variant also changes accum's width, 1.8 -> 1.6. Asserted, because "MAM4 + 1" is the natural intuition and it is wrong. Also pins the numbers the upstream stale-dumfac bug report quotes, straight from these tables: the last mode's dumfac gives +32.5% under MAM5 (last mode is coarse_strat, sigma_g 1.2) against +20.6% under MAM4 (whose last mode happens to share aitken's width). Those figures now have a test rather than living only in a markdown file. Registration deliberately does not activate: E3SM stays the default, so importing the CAM tables cannot silently repoint existing code. Verified the E3SM derived quantities stay bit-identical. Suite: 176 passed (was 164; +12). Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- mam4_jax/core/cam_topologies.py | 108 ++++++++++++++++++++ tests/test_cam_topology.py | 175 ++++++++++++++++++++++++++++++++ 2 files changed, 283 insertions(+) create mode 100644 mam4_jax/core/cam_topologies.py create mode 100644 tests/test_cam_topology.py diff --git a/mam4_jax/core/cam_topologies.py b/mam4_jax/core/cam_topologies.py new file mode 100644 index 0000000..a3c5f29 --- /dev/null +++ b/mam4_jax/core/cam_topologies.py @@ -0,0 +1,108 @@ +"""CAM mode topologies — GENERATED, do not hand-edit. + +Produced by `tools/dump_tables/to_topology.py` in the sibling repo +`mam-box-fortran`, from index tables read out of an initialised CAM MAM box +model. Those tables are not transcribable from source: `modal_aero_data.F90` +builds them at init from the chemistry preprocessor's species list. + +Regenerate with: + cd mam-box-fortran + ./build/build_cam.sh && ./build/build_cam.sh --mam5 + tools/dump_tables/run.sh mam4 > outputs/tables/cam_mam4_indices.py + tools/dump_tables/run.sh mam5 > outputs/tables/cam_mam5_indices.py + python3 tools/dump_tables/to_topology.py + +`lspectype_amode` here is SYNTHESISED: CAM has no such array, resolving each +(mode, slot) straight to its density and hygroscopicity. The generator derives +the type list from species-name prefixes and verifies it reproduces CAM's +per-slot arrays exactly; `tests/test_cam_topology.py` re-checks that from the +committed data, so the claim is not merely a generator-time assertion. +""" +from __future__ import annotations + +from mam4_jax.core.topology import Topology, register_topology + +# --- CAM MAM4 -------------------------------------------------------- +# source: cam_mam4_indices.py sha256: d51d3379199331e4… +CAM_MAM4 = register_topology(Topology( + name="cam_mam4", + variant="cesm", + nmodes=4, + pcnst=31, + mode_names=('accum', 'aitken', 'coarse', 'primary_carbon'), + specname_amode=('so4', 'pom', 'soa', 'bc', 'dst', 'ncl'), + nspec_amode=(6, 4, 3, 2), + numptr_amode=(16, 17, 18, 19), + numptrcw_amode=(16, 17, 18, 19), + lspectype_amode=( + (0, 1, 2, 3, 4, 5), + (0, 2, 5, 4, -1, -1), + (4, 5, 0, -1, -1, -1), + (1, 3, -1, -1, -1, -1), + ), + lmassptr_amode=( + (23, 20, 26, 5, 8, 13), + (24, 27, 14, 9, -1, -1), + (10, 15, 25, -1, -1, -1), + (21, 6, -1, -1, -1, -1), + ), + lmassptrcw_amode=( + (23, 20, 26, 5, 8, 13), + (24, 27, 14, 9, -1, -1), + (10, 15, 25, -1, -1, -1), + (21, 6, -1, -1, -1, -1), + ), + specdens_amode=(1770.0, 1000.0, 1000.0, 1700.0, 2600.0, 1900.0), + spechygro_amode=(0.507, 1.000000082740371e-10, 0.14, 1.000000013351432e-10, 0.068, 1.16), + sigmag_amode=(1.8, 1.6, 1.8, 1.600000023841858), + dgnum_amode=(1.1e-07, 2.6e-08, 2e-06, 5.000000058430487e-08), + dgnumlo_amode=(5.35e-08, 8.7e-09, 1e-06, 9.99999993922529e-09), + dgnumhi_amode=(4.4e-07, 5.2e-08, 4e-06, 1.0000000116860974e-07), + rhcrystal_amode=(0.35, 0.35, 0.35, 0.35), + rhdeliques_amode=(0.8, 0.8, 0.8, 0.8), + provenance="CAM cam6_4_187, MAM4. Index tables and per-slot properties read out of an initialised box model " +)) + +# --- CAM MAM5 -------------------------------------------------------- +# source: cam_mam5_indices.py sha256: 989ae4e263afe9f0… +CAM_MAM5 = register_topology(Topology( + name="cam_mam5", + variant="cesm", + nmodes=5, + pcnst=108, + mode_names=('accum', 'aitken', 'coarse', 'primary_carbon', 'coarse_strat'), + specname_amode=('so4', 'pom', 'soa', 'bc', 'dst', 'ncl'), + nspec_amode=(6, 4, 3, 2, 1), + numptr_amode=(68, 69, 70, 71, 72), + numptrcw_amode=(68, 69, 70, 71, 72), + lspectype_amode=( + (0, 1, 2, 3, 4, 5), + (0, 2, 5, 4, -1, -1), + (4, 5, 0, -1, -1, -1), + (1, 3, -1, -1, -1, -1), + (0, -1, -1, -1, -1, -1), + ), + lmassptr_amode=( + (86, 79, 90, 5, 40, 62), + (87, 91, 63, 41, -1, -1), + (42, 64, 88, -1, -1, -1), + (80, 6, -1, -1, -1, -1), + (89, -1, -1, -1, -1, -1), + ), + lmassptrcw_amode=( + (86, 79, 90, 5, 40, 62), + (87, 91, 63, 41, -1, -1), + (42, 64, 88, -1, -1, -1), + (80, 6, -1, -1, -1, -1), + (89, -1, -1, -1, -1, -1), + ), + specdens_amode=(1770.0, 1000.0, 1000.0, 1700.0, 2600.0, 1900.0), + spechygro_amode=(0.507, 1.000000082740371e-10, 0.14, 1.000000013351432e-10, 0.068, 1.16), + sigmag_amode=(1.6, 1.6, 1.8, 1.600000023841858, 1.2), + dgnum_amode=(1.1e-07, 2.6e-08, 2e-06, 5.000000058430487e-08, 9e-07), + dgnumlo_amode=(5.35e-08, 8.7e-09, 1e-06, 9.99999993922529e-09, 4e-07), + dgnumhi_amode=(4.8e-07, 5.2e-08, 4e-06, 1.0000000116860974e-07, 4e-05), + rhcrystal_amode=(0.35, 0.35, 0.35, 0.35, 0.35), + rhdeliques_amode=(0.8, 0.8, 0.8, 0.8, 0.8), + provenance="CAM cam6_4_187, MAM5. Index tables and per-slot properties read out of an initialised box model " +)) diff --git a/tests/test_cam_topology.py b/tests/test_cam_topology.py new file mode 100644 index 0000000..b33538a --- /dev/null +++ b/tests/test_cam_topology.py @@ -0,0 +1,175 @@ +"""The CAM MAM4 and MAM5 topology instances. + +These are the payload of the MAM5 work: `Topology` already accepted `nmodes=5`, +but nothing was registered, so "MAM5-JAX" was a validated shape with no data. + +`mam4_jax/core/cam_topologies.py` is GENERATED in the sibling repo +`mam-box-fortran` by reading the index tables out of an initialised CAM box +model. That indirection is not laziness: `numptr_amode`, `lmassptr_amode` and +the per-slot species properties are not tabulated in any source file -- +`modal_aero_data.F90` builds them at init from the chemistry preprocessor's +species list -- so they cannot be transcribed, only observed. + +The interesting assertion here is the LOSSLESSNESS of `lspectype_amode`. CAM has +no such array; it resolves each (mode, slot) straight to `specdens_amode(l,m)` +and `spechygro(l,m)`. Rather than give `Topology` two shapes, the generator +synthesises a per-type list from species-name prefixes. That is only legitimate +if it round-trips, and the generator asserting it at generation time is not +evidence for the committed data -- so it is re-checked here. +""" +from __future__ import annotations + +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core import data +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +from mam4_jax.core.topology import available_topologies, get_topology + +CAM = {"cam_mam4": CAM_MAM4, "cam_mam5": CAM_MAM5} + + +# --- registration ----------------------------------------------------------- + +def test_both_cam_topologies_are_registered() -> None: + for name in CAM: + assert name in available_topologies() + + +def test_importing_them_does_not_change_the_active_topology() -> None: + """Registration must not activate. E3SM stays the default so that importing + the CAM tables cannot silently repoint existing code.""" + assert get_topology() is data.E3SM_MAM4_MOM + + +# --- what MAM5 actually is -------------------------------------------------- + +def test_mam5_has_the_coarse_strat_mode() -> None: + t = CAM_MAM5 + assert t.nmodes == 5 + assert t.variant == "cesm" + assert t.is_mam5 is True + assert t.mode_names[4] == "coarse_strat" + assert t.mode_index("coarse_strat") == 4 + + +def test_coarse_strat_carries_sulfate_only() -> None: + """Mode 5 is the stratospheric sulfate mode: one species, and it is so4.""" + t = CAM_MAM5 + assert t.nspec_amode[4] == 1 + only = t.lspectype_amode[4][0] + assert t.specname_amode[only] == "so4" + assert t.specdens_amode[only] == pytest.approx(1770.0) + assert t.spechygro_amode[only] == pytest.approx(0.507) + + +def test_coarse_strat_size_distribution() -> None: + """Narrower and smaller than the tropospheric coarse mode -- which is why it + takes up sulfate faster in the Fortran (3.4 % vs 0.22 % over an hour).""" + t = CAM_MAM5 + assert t.sigmag_amode[4] == pytest.approx(1.2) + assert t.dgnum_amode[4] == pytest.approx(9e-7) + assert t.dgnumlo_amode[4] == pytest.approx(4e-7) + assert t.dgnumhi_amode[4] == pytest.approx(4e-5) + # Asymmetric about dgnum: 2.25x headroom below, 44.4x above. This is why + # calcsize only ever responds on the low side for mode 5. + assert t.dgnum_amode[4] / t.dgnumlo_amode[4] == pytest.approx(2.25) + assert t.dgnumhi_amode[4] / t.dgnum_amode[4] == pytest.approx(44.44, rel=1e-3) + + +def test_mam4_and_mam5_agree_on_the_first_four_modes_where_they_should() -> None: + """MAM5 is MAM4 plus a mode -- except accum's width, which the strat size + variant changes from 1.8 to 1.6. Asserted rather than assumed, because + 'MAM5 = MAM4 + 1' is the intuition and it is wrong here.""" + assert CAM_MAM4.mode_names == CAM_MAM5.mode_names[:4] + assert CAM_MAM4.nspec_amode == CAM_MAM5.nspec_amode[:4] + assert CAM_MAM4.sigmag_amode[0] == pytest.approx(1.8) + assert CAM_MAM5.sigmag_amode[0] == pytest.approx(1.6) + + +# --- the synthesis must be lossless ---------------------------------------- + +# CAM's own per-(mode, slot) arrays, as read out of the running model. Kept +# here rather than imported so the check compares two independent copies. +CAM_MAM5_SPECDENS_BY_SLOT = ( + (1770.0, 1000.0, 1000.0, 1700.0, 2600.0, 1900.0), + (1770.0, 1000.0, 1900.0, 2600.0), + (2600.0, 1900.0, 1770.0), + (1000.0, 1700.0), + (1770.0,), +) +CAM_MAM5_SPEC_NAMES_BY_SLOT = ( + ("so4_a1", "pom_a1", "soa_a1", "bc_a1", "dst_a1", "ncl_a1"), + ("so4_a2", "soa_a2", "ncl_a2", "dst_a2"), + ("dst_a3", "ncl_a3", "so4_a3"), + ("pom_a4", "bc_a4"), + ("so4_a5",), +) + + +def test_per_type_table_reproduces_cams_per_slot_densities() -> None: + """The round-trip that justifies synthesising lspectype_amode at all.""" + t = CAM_MAM5 + for m, row in enumerate(CAM_MAM5_SPECDENS_BY_SLOT): + for s, expected in enumerate(row): + got = t.specdens_amode[t.lspectype_amode[m][s]] + assert got == pytest.approx(expected), ( + f"mode {m} slot {s}: per-type gives {got}, CAM has {expected}" + ) + + +def test_synthesised_types_match_the_species_names() -> None: + """lspectype_amode[m][s] must point at the type named by the species in + that slot -- otherwise the indices are self-consistent but wrong.""" + t = CAM_MAM5 + for m, row in enumerate(CAM_MAM5_SPEC_NAMES_BY_SLOT): + for s, name in enumerate(row): + prefix = name.rsplit("_", 1)[0] + assert t.specname_amode[t.lspectype_amode[m][s]] == prefix, ( + f"mode {m} slot {s} holds {name} but lspectype points at " + f"{t.specname_amode[t.lspectype_amode[m][s]]}" + ) + + +def test_pom_and_bc_are_distinct_types_despite_both_reading_1e_minus_10() -> None: + """Both hygroscopicities print as 1.0e-10 at low precision but are distinct + float32 round-trips. If the generator had emitted them rounded, the two + types would have collapsed and the synthesis would have been wrong.""" + t = CAM_MAM5 + i_pom = t.specname_amode.index("pom") + i_bc = t.specname_amode.index("bc") + assert t.spechygro_amode[i_pom] != t.spechygro_amode[i_bc] + assert t.specdens_amode[i_pom] != t.specdens_amode[i_bc] + for i in (i_pom, i_bc): + assert t.spechygro_amode[i] == pytest.approx(1e-10, rel=1e-6) + + +# --- derived quantities ----------------------------------------------------- + +@pytest.mark.parametrize("name", sorted(CAM)) +def test_derived_quantities_are_finite_and_ordered(name: str) -> None: + t = CAM[name] + for prop in ("alnsg_amode", "dumfac_amode", "voltonumb_amode", + "voltonumblo_amode", "voltonumbhi_amode"): + arr = np.asarray(getattr(t, prop)) + assert arr.shape == (t.nmodes,) + assert np.isfinite(arr).all(), f"{name}.{prop} not finite: {arr!r}" + # Bigger particles -> fewer per unit volume. + assert (t.voltonumbhi_amode < t.voltonumb_amode).all() + assert (t.voltonumb_amode < t.voltonumblo_amode).all() + + +def test_mam5_dumfac_is_what_the_upstream_bug_reads() -> None: + """The stale-dumfac bug (calcsize) reads the LAST mode's value. Under MAM5 + that is coarse_strat at sigma_g = 1.2, giving +32.5 % on both transfer modes + -- versus +20.6 % on accum alone under MAM4, whose last mode happens to + share aitken's width. This pins the numbers the bug report quotes.""" + import math + stale5 = float(CAM_MAM5.dumfac_amode[-1]) + correct5 = float(CAM_MAM5.dumfac_amode[0]) + assert (correct5 / stale5) ** (1 / 3) == pytest.approx(1.3251, rel=1e-3) + + stale4 = float(CAM_MAM4.dumfac_amode[-1]) + correct4 = float(CAM_MAM4.dumfac_amode[0]) + assert (correct4 / stale4) ** (1 / 3) == pytest.approx(1.2055, rel=1e-3) From 98589fed16376646185c3475631a664c95ef4357 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:12:52 -0700 Subject: [PATCH 02/19] docs(plan 025): establish what a CAM driver can legitimately reuse Before writing the driver, settle whether E3SM-derived kernels may be used for CAM at all -- otherwise it is CAM's sequencing with E3SM's kernels. Answered per process from the discrepancy reports plus one new numerical check: uptake rates reusable bit-identical, 58/58 normalised lines condensation H2SO4 reusable VERIFIED numerically, worst 1.01e-14 over 200 random cases -- CAM's fgain + avg_uprt formulation is algebraically the same competing-sink system as the JAX closed form with src = 0 coagulation reusable getcoags byte-for-byte identical, 1519 lines nucleation reusable in a box: leaf parameterisations 0-diff, and the one answer-changing difference is cloud handling, which vanishes at cld = 0 (A4, to be tested rather than assumed) sulfate_equilib NOT CAM-only, no counterpart to have been ported rename NOT CAM's A1 vs E3SM's C is 'a real algorithmic difference' and the JAX port ports C So exactly two items need new science work, and rename is the one that matters most: it produced the x31 accumulation-number jump in the Fortran runs, so a driver with the wrong one is qualitatively wrong, not approximately right. Usefully, A1 (CAM default) and B (E3SM legacy) are line-for-line identical -- 27 differing lines out of 243, none answer-changing -- so it is one port serving both. Records all 8 assumptions in a numbered table for individual accept/reject, per owner request. A6 is flagged as a science-policy call needing sign-off: sub-stepping defaults ON, diverging from CAM, because reproducing CAM's un-substepped splitting faithfully means reproducing an O(50%) error at a 30 s step. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- docs/plans/025-cam-driver.md | 123 +++++++++++++++++++++++++++++++++++ 1 file changed, 123 insertions(+) create mode 100644 docs/plans/025-cam-driver.md diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md new file mode 100644 index 0000000..81bcdb8 --- /dev/null +++ b/docs/plans/025-cam-driver.md @@ -0,0 +1,123 @@ +# Plan 025 — CAM driver (plan 024 PR G), and what it can legitimately reuse + +**Status:** IN PROGRESS. Written 2026-08-21 while the owner was away; every +assumption is listed in §5 for review rather than buried in code. + +**Scope, per owner 2026-08-20:** box model only. Coagulation, condensation, +nucleation. **No deposition, no column transport, no evaporation** — evaporation +is an organics process, not a sulfate one (see `mam-box-fortran` +`docs/design/SO4_SCOPE.md`). SO4-only species set. + +--- + +## 1. The question that had to be answered first + +`coupling/amicphys.py` already contains standalone helpers for all four +processes — `_mam_gasaerexch_1subarea`, `_mam_rename_1subarea`, +`_mam_newnuc_1subarea`, `_mam_coag_1subarea`. The tempting move is to wire them +into CAM's sequence and call it a CAM driver. + +**That would be CAM's *sequencing* with E3SM's *kernels*.** Whether it is +legitimate has to be settled per process, not assumed. Using the per-process +discrepancy reports in `mam-box-fortran/docs/reference/discrepancies/`, plus one +new numerical check: + +| Process | Reusable for CAM? | Basis | +| --- | --- | --- | +| **Uptake rates** (`gas_aer_uptkrates`) | ✅ **Yes** | CAM vs E3SM-legacy **bit-identical, 58/58 normalised lines** (condensation report). The JAX port already ports it | +| **Condensation, H2SO4, tropospheric** | ✅ **Yes — verified numerically** | See §2 | +| **Condensation, H2SO4, `sulfate_equilib`** | ❌ **No** | CAM-only. No E3SM counterpart exists to have been ported | +| **Coagulation** | ✅ **Yes** | `getcoags` is **byte-for-byte identical** between CAM and E3SM — comments and whitespace included — over 1519 lines | +| **Nucleation** | ✅ **Yes, in a box** | Leaf parameterisations are 0-diff with exact literal matches. The one answer-changing difference (V2) is **cloud handling**, and a box model runs `cld = 0`, where both reduce to the same thing. See assumption A4 | +| **Rename** | ❌ **No** | CAM's default path (**A1**) and E3SM's production path (**C**) are "a real algorithmic difference". The JAX port ports **C**. See §3 | + +**So exactly two things need new science work: `sulfate_equilib` condensation, +and rename.** Everything else is already in this repo and correct for CAM. + +## 2. Tropospheric H2SO4 condensation is the same maths + +CAM (`modal_aero_gasaerexch.F90`): + +```fortran +sum_uprt_so4 = Σ_n uptkratebb(n) ! :407-408 +avg_uprt_so4 = (1 - exp(-dt*sum_uprt_so4))/dt ! :492 +sum_dqdt_so4 = q(l_so4g) * avg_uprt_so4 ! :503 +dqdt_so4(n) = fgain_so4(n) * sum_dqdt_so4 ! :567-569 + where fgain_so4(n) = uptkratebb(n)/sum_uprt_so4 +``` + +JAX `_linear_uptake_closed_form` solves `dg/dt = -Kg + src`, +`da_i/dt = uptk_i·g` with `K = Σ uptk_i` — the same competing-sink system. With +`src = 0` the two are algebraically identical, since +`uptk_i·g_avg·dt = (uptk_i/K)·g0·(1-e^{-K dt})`. + +**Checked numerically rather than left as algebra:** 200 random cases over +`uptk ∈ [1e-6, 1e-2]`, `g0 ∈ [1e-14, 1e-9]`, `dt ∈ [1, 1000]` s — worst relative +difference **1.01e-14**. Identical to round-off. + +`src = 0` is the right setting for CAM: CAM does not add gas production inside +gasaerexch. It arrives as `del_h2so4_gasprod`, which the driver hands to +*nucleation*, not to condensation. See assumption A2. + +## 3. Rename is the real blocker + +From the rename report's legend: + +| Tag | Code | +| --- | --- | +| **A1** | `modal_aero_rename_no_acc_crs_sub` — **CAM's default** | +| **A2** | `modal_aero_rename_acc_crs_sub` — CAM, `modal_accum_coarse_exch=.true.` | +| **B** | E3SM **legacy** `modal_aero_rename_sub` (dead code in E3SM) | +| **C** | E3SM **production** `mam_rename_1subarea`, inside amicphys | +| **J** | the JAX port — **ports C** | + +Verdict: *"A1 vs B is a non-difference. A1 vs C is a real algorithmic +difference."* A1 and B are line-for-line identical — 27 differing lines out of +243, **zero of which change the arithmetic**. + +So the existing JAX rename cannot serve CAM. But because **A1 ≡ B**, porting +CAM's rename is a single well-defined job that also gives E3SM's legacy path for +free. + +This matters more than it looks: rename is what produced the ×31 accumulation- +number jump in the Fortran box runs. A driver without it, or with the wrong one, +is not approximately right — it is qualitatively different. + +## 4. What this PR does and does not do + +**Does:** the CAM sequence — `gasaerexch` (tropospheric H2SO4) → `newnuc` → +`coag` — on grid-cell means, with sub-stepping exposed, reusing only the kernels +established above as legitimate. + +**Does not:** rename, or the `sulfate_equilib` branch. Both raise rather than +silently substituting an E3SM equivalent, because a wrong-but-running driver is +worse than one that refuses. + +**Sub-stepping is exposed and defaults ON**, against CAM's own behaviour. The +Fortran showed a **2.08× spread** in accumulation sulfate across dt 120 s → 1.875 s +with nucleation active, versus 1.3 % with it off. Faithfully reproducing CAM's +un-substepped splitting means reproducing an O(50 %) error at a 30 s step. See +assumption A6 — this is a deliberate divergence and needs owner sign-off. + +## 5. Assumptions — all of them, for review + +Numbered so they can be accepted or rejected individually. + +| # | Assumption | Why | Risk if wrong | +| --- | --- | --- | --- | +| **A1** | Reusing E3SM-derived kernels for CAM is legitimate **only** where the discrepancy reports say the code is identical, and I have not re-verified those reports beyond the two checks in §2 | The reports carry `file:line` citations and were written from the sources | Moderate. A report being wrong would put wrong physics in a "CAM" driver | +| **A2** | `src = 0` inside CAM's gasaerexch; gas production reaches *nucleation* via `del_h2so4_gasprod`, not condensation | Matches `aero_model.F90`'s call sequence and the Fortran box driver already built | Low — verified in the coupling module | +| **A3** | SO4-only means the SOA differences (`opoa_frac`, volatility) are out of scope, so "the 58-line kernel is all that's shared" is pessimistic for our case | Owner scope 2026-08-04 and 2026-08-20 | Low | +| **A4** | Nucleation's cloud-handling difference vanishes because the box runs `cld = 0` | Both formulations weight by `(1-cld)` or area-weight by `fclea`; at `cld = 0` both give the full clear-sky result | **Should be tested**, not assumed. Listed as work below | +| **A5** | Rename must be CAM's A1, not E3SM's C, and A1 ≡ B makes it one port | Rename report verdict | Low on the verdict; the port itself is unwritten and untested | +| **A6** | Sub-stepping should default **ON**, diverging from CAM | dt-convergence measurement | **This is a science-policy call, not a technical one.** Needs owner sign-off | +| **A7** | `cam_mam4`/`cam_mam5` from PR #73 are the right topologies | Read out of an initialised CAM model; losslessness verified | Low | +| **A8** | Grid-cell means, no sub-areas, is right for CAM | CAM has no sub-area concept — `grep -rI amicphys` over CAM `src/` returns zero hits | Low | + +## 6. Remaining work, in order + +1. **Test A4** — nucleation at `cld = 0` under both formulations. +2. **CAM rename (A1)** with reference capture from the Fortran box model. +3. **`sulfate_equilib` condensation** — the `sulfeq` branch. +4. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both + `cam_mam4` and `cam_mam5`. From a387fed14557a0d8e5862040447e95ddf7f11e83 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:22:52 -0700 Subject: [PATCH 03/19] fix(amicphys): make the clear-sky-only restriction actually enforced Found while establishing what a CAM driver may reuse. The docstring on _mam_amicphys_1gridcell claimed that "calling this with a non-zero cloud fraction in any cell raises a clear error so future workflows don't silently get wrong physics". The code immediately below declined to check, and cldn was then never read at all. So a non-zero cloud fraction was silently ignored: only the clear sub-area is ported, and the Fortran splits the cell and area-weights two different sub-area calculations, so the port applied clear-sky physics to the WHOLE cell and returned a plausible answer. Exactly the failure the docstring claimed to prevent. WHERE THE CHECK HAS TO LIVE. The stated reason for not checking was that cldn may be traced -- true, and it matters more than it looks: driver.run_step is @jax.jit, so on the normal path cldn is ALWAYS a tracer. A check inside it could never fire. Putting one there and warning on the traced case would have fired a warning on every single call, and a warning that always fires gets filtered, at which point it protects nothing while still reading as protection. So the guard runs where the value is still concrete: * _check_clear_sky raises for a concrete non-zero cldn, reporting the magnitude it saw, and returns SILENTLY when traced. * driver.run_step / run_timesteps are now thin UNJITTED wrappers that validate before tracing; the jitted implementations moved to _run_step_jit / _run_timesteps_jit. One Python call per step, no tracing overhead, jit cache still on the inner functions. * amicphys() checks too, for direct callers. Verified no test depended on the public names being jit objects, and there is now a test asserting they are NOT -- if either gets decorated again the guard becomes unreachable, which is the bug this arrangement exists to avoid. Twelve tests, including that any single non-zero cell refuses rather than just a non-zero mean, and that the refusal reports the magnitude (a bare refusal sends the reader hunting for which field was wrong). Suite: 176 passed, and no longer emits a warning on every driver call. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- mam4_jax/coupling/amicphys.py | 53 ++++++++++++++--- mam4_jax/driver.py | 35 +++++++++++- tests/test_clear_sky_guard.py | 104 ++++++++++++++++++++++++++++++++++ 3 files changed, 181 insertions(+), 11 deletions(-) create mode 100644 tests/test_clear_sky_guard.py diff --git a/mam4_jax/coupling/amicphys.py b/mam4_jax/coupling/amicphys.py index c3671eb..febf14d 100644 --- a/mam4_jax/coupling/amicphys.py +++ b/mam4_jax/coupling/amicphys.py @@ -884,6 +884,7 @@ def amicphys(state: dict[str, Any], params=None, config=None, *, matching the captured ``per_process_amicphys_off`` Fortran reference. """ del params, config + _check_clear_sky(state.get("cldn")) return _mam_amicphys_1gridcell( state, mdo_gasaerexch=mdo_gasaerexch, mdo_rename=mdo_rename, @@ -891,6 +892,45 @@ def amicphys(state: dict[str, Any], params=None, config=None, *, ) +def _check_clear_sky(cldn) -> None: + """Refuse a non-zero cloud fraction, since the cloudy sub-area is not ported. + + Only the clear-sky sub-area is implemented. With ``cldn > 0`` the Fortran + splits the cell and area-weights two different sub-area calculations; this + port would instead apply clear-sky physics to the whole cell and return an + answer that looks fine. That is silent wrong physics, so it is refused. + + Checked here, at the public entry, rather than inside + ``_mam_amicphys_1gridcell``: under ``jax.jit`` the value is a tracer with no + readable magnitude, and a check that cannot fire is worse than no check + because it reads as protection. If ``cldn`` IS a tracer we say so instead of + pretending. An earlier version of this docstring claimed the error was + raised and no check existed at all. + """ + if cldn is None: + return + try: + worst = float(np.max(np.abs(np.asarray(cldn)))) + except (TypeError, ValueError, jax.errors.TracerArrayConversionError, + jax.errors.ConcretizationTypeError): + # Traced: no readable magnitude, so nothing can be checked here. Return + # SILENTLY rather than warning. driver.run_step is jitted, so the traced + # case is the normal one and a warning would fire on every single call -- + # and a warning that always fires gets filtered, at which point it + # protects nothing while still reading as protection. The real guard for + # that path runs before the jit, in driver.run_step / run_timesteps. + return + if worst > 0.0: + raise NotImplementedError( + f"amicphys: cloud fraction cldn has magnitude up to {worst:.3e}, but " + "only the clear-sky sub-area is ported. The Fortran splits the cell " + "and area-weights clear and cloudy calculations; applying clear-sky " + "physics to a partly cloudy cell would return a plausible but wrong " + "answer. Pass cldn = 0, or implement " + "_mam_amicphys_1subarea_cloudy." + ) + + def _mam_amicphys_1gridcell(state: dict[str, Any], *, mdo_gasaerexch: int, mdo_rename: int, mdo_newnuc: int, mdo_coag: int) -> dict[str, Any]: @@ -899,15 +939,12 @@ def _mam_amicphys_1gridcell(state: dict[str, Any], *, The Fortran routine splits each grid cell into clear and cloudy sub-areas weighted by ``cldn``. For the canonical box-model setup ``cldn = 0`` everywhere (``driver.F90:591``), so only the clear-sky - path is exercised. The cloudy path is not implemented; calling this - with a non-zero cloud fraction in any cell raises a clear error so - future workflows don't silently get wrong physics. + path is exercised. The cloudy path is not implemented. + + The ``cldn`` guard lives in the public :func:`amicphys` entry, not here, + because by this point the value may be a tracer with no readable magnitude. + See :func:`_check_clear_sky`. """ - cldn = state.get("cldn") - # We don't enforce the cldn==0 check here because the value is a - # JAX array (could be traced); the box-model driver guarantees zero - # and our tests pass that explicitly. Cloudy support would land as a - # later PR alongside `_mam_amicphys_1subarea_cloudy`. return _mam_amicphys_1subarea_clear( state, mdo_gasaerexch=mdo_gasaerexch, mdo_rename=mdo_rename, diff --git a/mam4_jax/driver.py b/mam4_jax/driver.py index 3f036ee..57c3b20 100644 --- a/mam4_jax/driver.py +++ b/mam4_jax/driver.py @@ -62,7 +62,7 @@ import jax import jax.numpy as jnp -from .coupling.amicphys import amicphys +from .coupling.amicphys import _check_clear_sky, amicphys from .physics.calcsize import calcsize from .physics.wateruptake import wateruptake @@ -80,7 +80,7 @@ def cloud_chem_simple_sub(state: dict[str, Any]) -> dict[str, Any]: @jax.jit -def run_step(state: dict[str, Any]) -> dict[str, Any]: +def _run_step_jit(state: dict[str, Any]) -> dict[str, Any]: """One operator-splitting timestep. Sequence mirrors ``driver.F90:1080-1367`` (``main_time_loop``): @@ -112,7 +112,7 @@ def run_step(state: dict[str, Any]) -> dict[str, Any]: @functools.partial(jax.jit, static_argnums=(1,)) -def run_timesteps(state: dict[str, Any], n_steps: int) -> dict[str, Any]: +def _run_timesteps_jit(state: dict[str, Any], n_steps: int) -> dict[str, Any]: """Run ``n_steps`` operator-splitting timesteps and return a stacked trajectory. @@ -192,3 +192,32 @@ def _scan_body(carry_state: dict[str, Any], _) -> tuple[ _scan_body, augmented, xs=None, length=n_steps, ) return trajectory + + +# --------------------------------------------------------------------------- +# Public entries. Thin, UNJITTED wrappers whose only job is to validate before +# tracing begins. +# +# The jitted implementations above cannot do this themselves: inside a trace +# `cldn` is a tracer with no readable magnitude, so a check there can never fire +# on the normal path. Only the clear-sky sub-area of amicphys is ported, and a +# non-zero cloud fraction would otherwise get clear-sky physics applied to the +# whole cell -- a plausible-looking wrong answer. +# +# The wrappers add one Python-level call per step and no tracing overhead; the +# jit cache still lives on the inner functions. +# --------------------------------------------------------------------------- + +def run_step(state: dict[str, Any]) -> dict[str, Any]: + """One operator-splitting timestep. See :func:`_run_step_jit`.""" + _check_clear_sky(state.get("cldn")) + return _run_step_jit(state) + + +def run_timesteps(state: dict[str, Any], n_steps: int) -> dict[str, Any]: + """Run ``n_steps`` timesteps, returning a stacked trajectory. + + See :func:`_run_timesteps_jit`. + """ + _check_clear_sky(state.get("cldn")) + return _run_timesteps_jit(state, n_steps) diff --git a/tests/test_clear_sky_guard.py b/tests/test_clear_sky_guard.py new file mode 100644 index 0000000..4e63bd5 --- /dev/null +++ b/tests/test_clear_sky_guard.py @@ -0,0 +1,104 @@ +"""amicphys must refuse a cloud fraction it cannot represent. + +Only the clear-sky sub-area is ported. With `cldn > 0` the Fortran splits the +cell and area-weights two different sub-area calculations; this port would +instead apply clear-sky physics to the whole cell and return a plausible answer. + +The docstring on `_mam_amicphys_1gridcell` previously *claimed* such a call +"raises a clear error so future workflows don't silently get wrong physics" -- +while the code immediately below declined to check and then never used `cldn` at +all. These tests exist so the claim and the behaviour cannot drift apart again. +""" +from __future__ import annotations + +import warnings + +import jax +import jax.numpy as jnp +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.coupling.amicphys import _check_clear_sky, amicphys + + +def test_zero_cloud_fraction_is_accepted() -> None: + """cldn = 0 is the supported case and must not be blocked.""" + _check_clear_sky(jnp.asarray(0.0)) + _check_clear_sky(0.0) + _check_clear_sky(jnp.zeros(5)) + + +def test_missing_cloud_fraction_is_accepted() -> None: + """Absent means the caller never set it; the box driver defaults to clear.""" + _check_clear_sky(None) + + +@pytest.mark.parametrize("cldn", [0.3, 1.0, 1e-12]) +def test_nonzero_cloud_fraction_is_refused(cldn: float) -> None: + with pytest.raises(NotImplementedError, match="only the clear-sky sub-area"): + _check_clear_sky(jnp.asarray(cldn)) + + +def test_refusal_reports_the_magnitude() -> None: + """The message should say what it saw -- a bare refusal sends the reader + hunting for which field was wrong.""" + with pytest.raises(NotImplementedError, match="3.000e-01"): + _check_clear_sky(jnp.asarray(0.3)) + + +def test_any_nonzero_cell_refuses_not_just_the_mean() -> None: + """A mostly-clear field with one cloudy cell is still unrepresentable.""" + field = jnp.zeros(10).at[7].set(0.5) + with pytest.raises(NotImplementedError): + _check_clear_sky(field) + + +def test_traced_cloud_fraction_returns_silently() -> None: + """Under jit there is no readable magnitude, so nothing can be checked. + + It returns SILENTLY rather than warning. `driver.run_step` is jitted, so the + traced case is the *normal* one -- a warning there would fire on every call, + and a warning that always fires gets filtered, at which point it protects + nothing while still reading as protection. + + The protection for that path lives outside the jit; see + `test_the_driver_guards_before_tracing`. + """ + with warnings.catch_warnings(record=True) as caught: + warnings.simplefilter("always") + jax.jit(_check_clear_sky)(jnp.asarray(0.3)) # must not raise + assert not caught, f"expected silence under trace, got {[str(w.message) for w in caught]}" + + +@pytest.mark.parametrize("entry", ["run_step", "run_timesteps"]) +def test_the_driver_guards_before_tracing(entry: str) -> None: + """This is where the guard has to work. + + `run_step` / `run_timesteps` are jitted, so a check *inside* them can never + fire on a real call. The public names are therefore thin unjitted wrappers + that validate first. Without them the main path had no protection at all -- + only direct `amicphys` calls did. + """ + from mam4_jax import driver + fn = getattr(driver, entry) + args = ({"cldn": jnp.asarray(0.25)},) if entry == "run_step" else ( + {"cldn": jnp.asarray(0.25)}, 2) + with pytest.raises(NotImplementedError, match="clear-sky"): + fn(*args) + + +def test_the_public_names_are_not_themselves_jitted() -> None: + """If these were jitted the guard would be inside the trace again, which is + the bug this arrangement exists to avoid.""" + from mam4_jax import driver + for name in ("run_step", "run_timesteps"): + fn = getattr(driver, name) + assert not hasattr(fn, "_jit_info"), ( + f"driver.{name} is jitted; the cldn guard would be unreachable" + ) + + +def test_the_guard_is_wired_into_the_public_entry() -> None: + """It must run from amicphys(), not only when called directly.""" + with pytest.raises(NotImplementedError, match="clear-sky"): + amicphys({"cldn": jnp.asarray(0.42)}) From 2070fbcbfcd5fae0362cefced3cbe1c513d97168 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:34:41 -0700 Subject: [PATCH 04/19] feat(rename): add CAM's rename algorithm as a selectable branch The blocker for a CAM driver. CAM's default path (modal_aero_rename_no_acc_crs_sub) and E3SM's production path (mam_rename_1subarea, rename_method_optaa = 40) are a real algorithmic difference, and this repo ports the latter -- so a CAM driver could not reuse it. Rename is not a detail: it produced the x31 accumulation-number jump in the Fortran box runs, so the wrong one is qualitatively wrong. WHAT MADE THIS SMALL. E3SM's code CONTAINS CAM's algorithm as its optaa /= 40 branch, and CAM's path is line-for-line identical to E3SM's legacy rename -- 27 differing lines out of 243, none touching the arithmetic. So this is a selector over three decisions, not a second implementation, and every quantity the CAM branch needs (dryvol_t_del, dp_cut_mfrm, the unrescaled dryvol_t_old) was already computed: 1. CAM gates up front on dryvol_t_del <= 1e-6*dryvol_t_oldbnd; E3SM skips that and applies a different gate after rescaling. 2. CAM's clamp fires when the NEW diameter reaches dp_cut and clamps the diameter only, via min(). E3SM's fires on the OLD diameter exceeding dp_belowcut. 3. CAM leaves the old VOLUME unrescaled; E3SM rescales it by (dp_belowcut/dgn_t_old)**3. Default stays "e3sm", so the production path and its Fortran comparison are bit-unchanged -- asserted, not assumed. VALIDATION, and its limits. The captured reference fixture turns out to be unable to tell the branches apart: at that state the transfer barely engages and both agree exactly. A suite built only on it would have concluded the CAM branch was a no-op, so there is now a test pinning that fact. Oversizing the aitken mode reaches the regime where they diverge, and the discriminating test is CAM's growth gate: with zero growth CAM transfers NOTHING while E3SM still moves 7.69e7 particles. That matches the Fortran capture, where growth 0 gives a zero transfer. Also tested: both branches conserve number and mass exactly, and CAM's transfer grows then SATURATES with the growth driver -- the tail beyond the boundary is finite, and a port that scaled without bound would be wrong in a way conservation and positivity cannot detect. One correction worth recording: the conservation baseline is qaer_cur ALONE, not qaer_cur + qaer_delsub_grow4rnam. Growth is already folded into qaer_cur and the delta is informational, used only to form dryvol_t_del. The Fortran reference conserves against qaer_cur to 0.0 and against qaer_cur + delta to 2.4e-3, so the wrong baseline reads as a 0.24% leak -- which is what I first reported to myself before checking. NOT CLAIMED: numeric agreement with the Fortran. That needs the unit and index mapping between CAM's q/dqdt convention and the amicphys-local view. A reference set exists (mam-box-fortran tools/capture_rename), and the test module says plainly that the comparison is the next step. Suite: 184 passed. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- mam4_jax/coupling/amicphys.py | 54 ++++++++--- tests/test_rename_cam_branch.py | 161 ++++++++++++++++++++++++++++++++ 2 files changed, 202 insertions(+), 13 deletions(-) create mode 100644 tests/test_rename_cam_branch.py diff --git a/mam4_jax/coupling/amicphys.py b/mam4_jax/coupling/amicphys.py index febf14d..20842b9 100644 --- a/mam4_jax/coupling/amicphys.py +++ b/mam4_jax/coupling/amicphys.py @@ -1178,7 +1178,7 @@ def _mam_gasaerexch_1subarea(qgas, qaer, qnum, qwtr, def _mam_rename_1subarea(qnum_cur, qaer_cur, qaer_delsub_grow4rnam, - qwtr_cur, fac_m2v_aer): + qwtr_cur, fac_m2v_aer, *, method="e3sm"): """Port of ``mam_rename_1subarea`` (``modal_aero_amicphys.F90:3923–4246``). Operates on the amicphys-local single-(col, level, sub-area) view of @@ -1280,20 +1280,48 @@ def _mam_rename_1subarea(qnum_cur, qaer_cur, qaer_delsub_grow4rnam, tailfr_numnew = 0.5 * erfc(yn_tail_new) tailfr_volnew = 0.5 * erfc(yv_tail_new) - # Old tail fractions — with the optaa==40 dryvol/dgn adjustment. - # (Fortran lines 4135-4141.) + # Old tail fractions. THIS IS WHERE THE TWO ALGORITHMS DIVERGE. + # + # E3SM production runs rename_method_optaa = 40; CAM's default path + # (modal_aero_rename_no_acc_crs_sub) implements what that code calls the + # optaa /= 40 branch. They differ in exactly three decisions -- see + # mam-box-fortran/docs/reference/discrepancies/rename.md section 4: + # + # (1) whether the growth increment is gated BEFORE anything else, + # (2) what triggers the old-diameter clamp, and + # (3) whether the old VOLUME is rescaled along with the clamped diameter. dgn_t_old_raw = (dryvol_t_oldbnd / (num_t_oldbnd * factoraa_mfrm)) ** _ONETHIRD - above_cut = dgn_t_old_raw > dp_belowcut_mfrm - dryvol_t_old_used = jnp.where( - above_cut, - dryvol_t_old * (dp_belowcut_mfrm / dgn_t_old_raw) ** 3, - dryvol_t_old, - ) - dgn_t_old = jnp.where(above_cut, dp_belowcut_mfrm, dgn_t_old_raw) - # Guard 3 (Fortran line 4141, optaa==40 branch): - # (dryvol_t_new - dryvol_t_old_used) <= 1e-6 * dryvol_t_oldbnd. - guard_voldel = (dryvol_t_new - dryvol_t_old_used) > 1.0e-6 * dryvol_t_oldbnd + if method == "cam": + # CAM / E3SM-legacy. A1:479, 502-518 (identical to B:317, 340-356). + # (1) gate on the growth increment itself, up front + guard_voldel = dryvol_t_del > 1.0e-6 * dryvol_t_oldbnd + # (2) clamp fires on the NEW diameter reaching dp_cut, and clamps the + # diameter only -- via min(), so it never increases dgn_t_old + clamp = dgn_t_new >= dp_cut_mfrm + dgn_t_old = jnp.where(clamp, + jnp.minimum(dgn_t_old_raw, dp_belowcut_mfrm), + dgn_t_old_raw) + # (3) the old volume is NOT rescaled + dryvol_t_old_used = dryvol_t_old + elif method == "e3sm": + # optaa == 40. C:4108-4110, 4135-4141, 4156. + above_cut = dgn_t_old_raw > dp_belowcut_mfrm + dryvol_t_old_used = jnp.where( + above_cut, + dryvol_t_old * (dp_belowcut_mfrm / dgn_t_old_raw) ** 3, + dryvol_t_old, + ) + dgn_t_old = jnp.where(above_cut, dp_belowcut_mfrm, dgn_t_old_raw) + # The up-front growth gate is SKIPPED when optaa == 40; a different one + # is applied after the rescale instead (C:4141). + guard_voldel = (dryvol_t_new - dryvol_t_old_used) > 1.0e-6 * dryvol_t_oldbnd + else: + raise ValueError( + f"rename method must be 'cam' or 'e3sm', got {method!r}. " + "'cam' is modal_aero_rename_no_acc_crs_sub, which E3SM's code " + "calls its optaa /= 40 branch; 'e3sm' is optaa == 40." + ) lndgn_old = jnp.log(dgn_t_old) lndgv_old = lndgn_old + tmp_alnsg2_mfrm diff --git a/tests/test_rename_cam_branch.py b/tests/test_rename_cam_branch.py new file mode 100644 index 0000000..c024d5b --- /dev/null +++ b/tests/test_rename_cam_branch.py @@ -0,0 +1,161 @@ +"""CAM's rename algorithm, alongside E3SM's. + +CAM's default path (`modal_aero_rename_no_acc_crs_sub`) and E3SM's production +path (`mam_rename_1subarea` with `rename_method_optaa = 40`) are a real +algorithmic difference — so a CAM driver cannot reuse the existing port. + +The useful discovery is that E3SM's code *contains* CAM's algorithm as its +`optaa /= 40` branch, and CAM's path is line-for-line identical to E3SM's legacy +rename (27 differing lines out of 243, none touching the arithmetic). So this is +one selector, not a second implementation. Three decisions differ +(`mam-box-fortran/docs/reference/discrepancies/rename.md` §4): + +1. whether the growth increment is gated up front, +2. what triggers the old-diameter clamp, +3. whether the old *volume* is rescaled with the clamped diameter. + +WHAT IS AND IS NOT VALIDATED HERE. These tests establish that the CAM branch is +reachable, distinct, conservative, and shows CAM's documented gate behaviour. +They do **not** establish numeric agreement with the Fortran — that needs the +unit and index mapping between CAM's `q`/`dqdt` convention and this module's +amicphys-local view, and a reference set exists for it in `mam-box-fortran` +(`tools/capture_rename`, `outputs/rename_ref/`). That comparison is the next +step and is deliberately not claimed yet. +""" +from __future__ import annotations + +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.coupling.amicphys import _mam_rename_1subarea + +REF = Path(__file__).resolve().parent / "reference" / "per_process" +AITKEN = 1 # mode order in the amicphys-local view: accum, aitken, coarse, pcarbon +OVERSIZE = 0.01 # scale on aitken number; smaller = fewer, larger particles + + +@pytest.fixture(scope="module") +def local_view(): + b = np.load(REF / "rename_before.npz", allow_pickle=False) + return {k: np.asarray(b[k][0]) for k in + ("qnum_cur", "qaer_cur", "qaer_delsub_grow4rnam", "qwtr_cur", + "fac_m2v_aer")} + + +def _call(v, *, method, num_scale=1.0, growth_scale=1.0): + qn = v["qnum_cur"].copy() + qn[AITKEN] *= num_scale + return _mam_rename_1subarea( + jnp.asarray(qn), + jnp.asarray(v["qaer_cur"]), + jnp.asarray(v["qaer_delsub_grow4rnam"] * growth_scale), + jnp.asarray(v["qwtr_cur"]), + jnp.asarray(v["fac_m2v_aer"]), + method=method, + ) + + +def test_invalid_method_is_rejected(local_view) -> None: + with pytest.raises(ValueError, match="must be 'cam' or 'e3sm'"): + _call(local_view, method="optaa40") + + +def test_default_is_e3sm_so_existing_behaviour_is_unchanged(local_view) -> None: + """The default must stay E3SM: this is a production port and the CAM branch + is new. test_rename.py's Fortran comparison also depends on it.""" + a = _call(local_view, method="e3sm") + b = _mam_rename_1subarea( + jnp.asarray(local_view["qnum_cur"]), + jnp.asarray(local_view["qaer_cur"]), + jnp.asarray(local_view["qaer_delsub_grow4rnam"]), + jnp.asarray(local_view["qwtr_cur"]), + jnp.asarray(local_view["fac_m2v_aer"]), + ) + for x, y in zip(a, b): + assert np.asarray(x).tobytes() == np.asarray(y).tobytes() + + +def test_the_reference_fixture_alone_cannot_tell_the_branches_apart(local_view) -> None: + """Worth pinning: at the captured state the transfer barely engages and the + two algorithms agree exactly. A test suite built only on this fixture would + conclude the CAM branch was a no-op.""" + cam = _call(local_view, method="cam") + e3sm = _call(local_view, method="e3sm") + assert np.allclose(np.asarray(cam[0]), np.asarray(e3sm[0]), rtol=0, atol=0) + + +def test_the_branches_diverge_once_the_mode_is_oversized(local_view) -> None: + """With aitken oversized the old diameter clears `dp_belowcut`, which is + where the clamp and volume-rescale differences bite.""" + cam = _call(local_view, method="cam", num_scale=OVERSIZE) + e3sm = _call(local_view, method="e3sm", num_scale=OVERSIZE) + dn = float(np.max(np.abs(np.asarray(cam[0]) - np.asarray(e3sm[0])))) + assert dn > 0.0, "CAM and E3SM rename must differ in the oversized regime" + + +def test_cam_gates_on_growth_and_e3sm_does_not(local_view) -> None: + """The single most discriminating behaviour. + + CAM gates up front on `dryvol_t_del <= 1e-6 * dryvol_t_oldbnd`, so with no + growth it transfers nothing however oversized the mode is. E3SM skips that + gate (`optaa == 40`) and applies a different one after rescaling. The + Fortran capture shows the same thing: growth 0 gives a zero transfer, and + that was the first thing the capture tool got wrong. + """ + qn_ait = local_view["qnum_cur"][AITKEN] * OVERSIZE + + cam = _call(local_view, method="cam", num_scale=OVERSIZE, growth_scale=0.0) + moved_cam = abs(float(np.asarray(cam[0])[AITKEN]) - qn_ait) + assert moved_cam == 0.0, f"CAM must not transfer without growth; moved {moved_cam:.3e}" + + e3sm = _call(local_view, method="e3sm", num_scale=OVERSIZE, growth_scale=0.0) + moved_e3sm = abs(float(np.asarray(e3sm[0])[AITKEN]) - qn_ait) + assert moved_e3sm > 0.0, ( + "E3SM skips the up-front growth gate, so it should still transfer; if " + "this fails the branches are no longer distinguished by that gate" + ) + + +@pytest.mark.parametrize("method", ["cam", "e3sm"]) +def test_number_and_mass_are_conserved(method: str, local_view) -> None: + """Rename moves material between modes; totals must not change. + + Note the baseline is `qaer_cur` ALONE, not `qaer_cur + qaer_delsub_grow4rnam`. + The growth is already folded into `qaer_cur`; the delta is informational, + used only to form `dryvol_t_del`. Checked against the Fortran reference + itself, which conserves against `qaer_cur` to 0.0 and against + `qaer_cur + delta` to 2.4e-3 — so the wrong baseline reads as a 0.24 % leak. + """ + qn = local_view["qnum_cur"].copy() + qn[AITKEN] *= OVERSIZE + out = _call(local_view, method=method, num_scale=OVERSIZE) + + n0, n1 = qn.sum(), float(np.asarray(out[0]).sum()) + assert abs(n1 - n0) / n0 < 1e-12, f"number not conserved: {n0:.6e} -> {n1:.6e}" + + a0 = local_view["qaer_cur"].sum() + a1 = float(np.asarray(out[1]).sum()) + assert abs(a1 - a0) / a0 < 1e-12, f"aerosol not conserved: {a0:.6e} -> {a1:.6e}" + + +def test_cam_transfer_grows_then_saturates_with_growth(local_view) -> None: + """Signature the Fortran capture showed: the transferred number saturates + (the tail beyond the boundary is finite) while the driver keeps increasing. + A port that scaled without bound would be wrong in a way conservation and + positivity checks cannot see. + """ + qn_ait = local_view["qnum_cur"][AITKEN] * OVERSIZE + moved = [] + for g in (0.0, 0.5, 2.0, 20.0, 200.0): + out = _call(local_view, method="cam", num_scale=OVERSIZE, growth_scale=g) + moved.append(abs(float(np.asarray(out[0])[AITKEN]) - qn_ait)) + + assert moved[0] == 0.0 # gated at zero growth + assert all(b >= a for a, b in zip(moved, moved[1:])), f"not monotone: {moved}" + assert moved[-1] <= qn_ait, "cannot transfer more particles than exist" + # Saturation: the last doubling of growth must move far less than the first. + assert (moved[-1] - moved[-2]) < (moved[2] - moved[1]), f"no saturation: {moved}" From c5f1f15606fd144d0db1670e5a72d4369c68aa78 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:41:08 -0700 Subject: [PATCH 05/19] test(rename): validate the CAM branch against Fortran, and scope the claim Numeric validation of the CAM rename branch, done WITHOUT mapping CAM's q/dqdt convention into the amicphys-local view. That mapping is where a factor-of-1000 error produces a FAKE validation -- failing for the wrong reason, or passing because two errors cancel. Instead the comparison is on dimensionless quantities. Both inputs (v2n/voltonumb, deldryvol/dryvol) and outputs (xferfrac_num, xferfrac_vol) are unit-free, so no conversion appears anywhere. Worst relative difference across five growth values: 9.6e-10, the floor the reference's 9 significant figures can resolve. BUT THE SCOPE IS NARROWER THAN THAT NUMBER SUGGESTS, and a guard test I wrote to check the comparison was actually discriminating is what caught it. At frac_v2nzz = 0.3 the two branches agree EXACTLY. So the five points validate the machinery they SHARE -- the erfc tail integrals, dp_cut, factoraa/factoryy, the transfer-fraction clamps -- and not CAM's three specific decisions. They cannot diverge there: num_t_oldbnd is clamped into [dryvol*v2nhirlx, dryvol*v2nlorlx], so dgn_t_old saturates however far the aitken number is pushed, and both paths cap at the same fraction. Sweeping frac_v2nzz from 1.0 to 0.001 gives 4.92875520e-01 for both, identically. The branches DO differ -- on the captured reference state, zero growth gives CAM 0 transfer against E3SM 7.69e7 particles. What is missing is a Fortran capture in a DIVERGENT regime, which is now item 1 of the remaining work. My first version of that guard asserted the E3SM branch would NOT reproduce CAM's fractions. It failed, correctly, and rather than weaken it into something vacuous it is rewritten to assert and document the true state: both branches reproduce the Fortran at these points, and here is why, and here is what that does not establish. Plan 025 updated with progress and three new assumptions (A9-A11), including that the five capture points are probably NOT representative since they all sit in the saturated regime. Suite: 190 passed. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- docs/plans/025-cam-driver.md | 70 ++++++++++-- tests/reference/cam_rename/fractions.json | 31 ++++++ tests/test_rename_cam_branch.py | 128 ++++++++++++++++++++++ 3 files changed, 222 insertions(+), 7 deletions(-) create mode 100644 tests/reference/cam_rename/fractions.json diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 81bcdb8..7df6e17 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -114,10 +114,66 @@ Numbered so they can be accepted or rejected individually. | **A7** | `cam_mam4`/`cam_mam5` from PR #73 are the right topologies | Read out of an initialised CAM model; losslessness verified | Low | | **A8** | Grid-cell means, no sub-areas, is right for CAM | CAM has no sub-area concept — `grep -rI amicphys` over CAM `src/` returns zero hits | Low | -## 6. Remaining work, in order - -1. **Test A4** — nucleation at `cld = 0` under both formulations. -2. **CAM rename (A1)** with reference capture from the Fortran box model. -3. **`sulfate_equilib` condensation** — the `sulfeq` branch. -4. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both - `cam_mam4` and `cam_mam5`. +## 6. Progress and remaining work + +### Done + +1. ✅ **A4 tested, and it turned up a defect instead.** The JAX port implements + only the clear-sky sub-area, so at `cld = 0` it trivially matches CAM's + `(1-0) × clear` — A4 holds. But `_mam_amicphys_1gridcell`'s docstring + *claimed* a non-zero cloud fraction "raises a clear error"; the code declined + to check and never read `cldn` at all, so a cloudy cell silently got + clear-sky physics applied to the whole cell. Fixed, and the guard had to move + **outside** the jit: `driver.run_step` is `@jax.jit`, so a check inside it + could never fire. + +2. ✅ **CAM rename implemented as a selector**, not a second implementation — + E3SM's code contains CAM's algorithm as its `optaa /= 40` branch, and every + quantity it needs was already computed. Default stays `"e3sm"`, asserted. + +3. ✅ **Reference capture built** (`mam-box-fortran/tools/capture_rename`), five + growth values. Two mistakes worth recording: rename is **growth-driven**, so + the first capture with `dqdt = 0` produced an all-zero transfer that looked + like a valid reference; and zsh's lack of word-splitting silently pinned the + growth parameter, which made the mass transfer look constant across a sweep. + +### Validated, and precisely how far + +Compared on **dimensionless** transfer fractions rather than by mapping CAM's +`q`/`dqdt` into the amicphys-local view. That mapping is where a factor-of-1000 +error produces a *fake* validation — either failing for the wrong reason, or +passing because two errors cancel. Both inputs (`v2n/voltonumb`, `deldryvol/dryvol`) +and outputs (`xferfrac_num`, `xferfrac_vol`) are unit-free, so no conversion +appears anywhere. + +**Worst relative difference across five growth values: 9.6e-10** — the floor the +reference's 9 significant figures can resolve. + +⚠ **But scope this correctly.** At `frac_v2nzz = 0.3` the two branches agree +*exactly*, so those five points validate the machinery they **share** — the erfc +tail integrals, `dp_cut`, `factoraa`/`factoryy`, the transfer-fraction clamps — +**not** CAM's three specific decisions. They cannot diverge there: `num_t_oldbnd` +is clamped into `[dryvol·v2nhirlx, dryvol·v2nlorlx]`, so `dgn_t_old` saturates +however far the aitken number is pushed, and both paths cap at the same +fraction. Sweeping `frac_v2nzz` 1.0 → 0.001 gives 4.92875520e-01 for both. + +The branches *do* differ — shown on the captured reference state, where zero +growth gives **CAM 0 transfer against E3SM 7.69e7 particles**. What is missing +is a Fortran capture **in a divergent regime**. + +### Remaining, in order + +1. **Fortran capture in a regime where the branches diverge**, to validate CAM's + three decisions rather than the shared code. Needs a state where `dgn_t_old` + clears `dp_belowcut` without the number bounds saturating first. +2. **`sulfate_equilib` condensation** — the `sulfeq` branch. +3. **The driver itself**, and reference comparison against `mam-box-fortran` at + a pinned tag, for both `cam_mam4` and `cam_mam5`. + +### Assumptions added since §5 was written + +| # | Assumption | Status | +| --- | --- | --- | +| **A9** | Comparing dimensionless fractions is sufficient to validate the algorithm | Sound for the shared machinery; **does not cover the CAM-specific branch**, as above | +| **A10** | The five capture points are representative | **Probably not.** They all sit in the saturated regime. A divergent-regime capture is item 1 | +| **A11** | `qaer_cur` is post-growth and the delta is informational | Verified against the Fortran reference: it conserves against `qaer_cur` to 0.0 and against `qaer_cur + delta` to 2.4e-3 | diff --git a/tests/reference/cam_rename/fractions.json b/tests/reference/cam_rename/fractions.json new file mode 100644 index 0000000..0e364f9 --- /dev/null +++ b/tests/reference/cam_rename/fractions.json @@ -0,0 +1,31 @@ +{ + "frac_v2nzz": 0.3, + "dryvol": 1e-12, + "cases": [ + { + "growth": 0.0, + "xferfrac_num": 0.0, + "xferfrac_vol": 0.0 + }, + { + "growth": 0.5, + "xferfrac_num": 0.38725058, + "xferfrac_vol": 0.38725058 + }, + { + "growth": 2.0, + "xferfrac_num": 0.49287552, + "xferfrac_vol": 0.693974453 + }, + { + "growth": 20.0, + "xferfrac_num": 0.508324853, + "xferfrac_vol": 0.956307856 + }, + { + "growth": 200.0, + "xferfrac_num": 0.508530002, + "xferfrac_vol": 0.995435189 + } + ] +} \ No newline at end of file diff --git a/tests/test_rename_cam_branch.py b/tests/test_rename_cam_branch.py index c024d5b..86e2f61 100644 --- a/tests/test_rename_cam_branch.py +++ b/tests/test_rename_cam_branch.py @@ -159,3 +159,131 @@ def test_cam_transfer_grows_then_saturates_with_growth(local_view) -> None: assert moved[-1] <= qn_ait, "cannot transfer more particles than exist" # Saturation: the last doubling of growth must move far less than the first. assert (moved[-1] - moved[-2]) < (moved[2] - moved[1]), f"no saturation: {moved}" + + +# --------------------------------------------------------------------------- +# Numeric validation against CAM's Fortran, done WITHOUT a unit mapping. +# +# The obvious route -- translate CAM's `q`/`dqdt` (mol/mol, #/mol-air) into this +# module's amicphys-local view -- is exactly where a mistake produces a *fake* +# validation: get a factor of 1000 wrong and the comparison either fails for the +# wrong reason or, worse, passes because two errors cancel. +# +# So the comparison is on DIMENSIONLESS quantities instead. Both the inputs and +# the outputs can be made unit-free: +# +# inputs v2n_aitken / voltonumb(accum) = frac (a ratio) +# deldryvol / dryvol = growth (a ratio) +# outputs xferfrac_num = transferred number / initial number +# xferfrac_vol = transferred volume / post-growth volume +# +# The transfer fractions depend only on dgn_t_old, dgn_t_new, dp_cut and the +# mode widths, all of which are fixed by those ratios. So if the algorithm +# matches, the fractions match — with no unit conversion anywhere. +# +# Reference: mam-box-fortran tools/capture_rename, five growth values at +# frac_v2nzz = 0.3, quoted in tests/reference/cam_rename/fractions.json. +# --------------------------------------------------------------------------- + +import json # noqa: E402 + +from mam4_jax.core.data import FAC_M2V_AER, VOLTONUMB_AMODE # noqa: E402 + +CAM_REF = json.loads( + (Path(__file__).resolve().parent / "reference" / "cam_rename" + / "fractions.json").read_text() +) + + +def _transfer_fractions(growth: float, frac_v2nzz: float, dryvol: float): + """Run the CAM branch on a state built from the two dimensionless ratios.""" + fac = np.asarray(FAC_M2V_AER, dtype=np.float64) + n_aer, n_mode = fac.shape[0], 5 + v2n = np.asarray(VOLTONUMB_AMODE, dtype=np.float64) + + qaer = np.zeros((n_aer, n_mode)) + qdel = np.zeros((n_aer, n_mode)) + qnum = np.zeros(n_mode) + for m in range(4): + qaer[0, m] = dryvol / fac[0] + qnum[m] = dryvol * v2n[m] + + # Aitken: oversized, and carrying its post-growth mass with the increment + # recorded separately (qaer_cur is post-growth; the delta is informational). + base = dryvol / fac[0] + qaer[0, AITKEN] = base * (1.0 + growth) + qdel[0, AITKEN] = base * growth + qnum[AITKEN] = dryvol * v2n[0] * frac_v2nzz + + out_num, out_aer, _ = _mam_rename_1subarea( + jnp.asarray(qnum), jnp.asarray(qaer), jnp.asarray(qdel), + jnp.zeros(n_mode), jnp.asarray(fac), method="cam", + ) + n1 = float(np.asarray(out_num)[AITKEN]) + a1 = float(np.asarray(out_aer)[0, AITKEN]) + xf_num = (qnum[AITKEN] - n1) / qnum[AITKEN] + xf_vol = (qaer[0, AITKEN] - a1) / qaer[0, AITKEN] + return xf_num, xf_vol + + +@pytest.mark.parametrize("case", CAM_REF["cases"], + ids=lambda c: f"growth{c['growth']:g}") +def test_cam_branch_matches_the_fortran_transfer_fractions(case) -> None: + """The validation this branch actually rests on. + + Tolerance 1e-8: the Fortran values are quoted to 9 significant figures, so + ~1e-9 is the floor this comparison can resolve. Measured worst case across + the five points is 9.6e-10 — i.e. agreement to the precision of the + reference itself. + """ + xf_num, xf_vol = _transfer_fractions( + case["growth"], CAM_REF["frac_v2nzz"], CAM_REF["dryvol"]) + assert xf_num == pytest.approx(case["xferfrac_num"], rel=1e-8, abs=1e-15) + assert xf_vol == pytest.approx(case["xferfrac_vol"], rel=1e-8, abs=1e-15) + + +def test_both_branches_reproduce_the_fortran_at_these_points() -> None: + """Scope of the comparison above, stated so a passing test is not overread. + + At `frac_v2nzz = 0.3` the two branches agree EXACTLY, so the five-point + match validates the machinery they share -- the erfc tail integrals, + `dp_cut`, `factoraa`/`factoryy`, the transfer-fraction clamps -- and not + CAM's three specific decisions. + + Why they cannot diverge here: `num_t_oldbnd` is clamped into + `[dryvol*v2nhirlx, dryvol*v2nlorlx]`, so `dgn_t_old` saturates regardless of + how far the aitken number is pushed, and both paths end up capped at the + same transfer fraction. Sweeping `frac_v2nzz` from 1.0 down to 0.001 gives + 4.92875520e-01 for both, identically. + + The branches DO differ -- `test_the_branches_diverge_once_the_mode_is_oversized` + and `test_cam_gates_on_growth_and_e3sm_does_not` show that on the captured + reference state. What is missing is a Fortran capture *in a divergent + regime*, which would validate the CAM-specific decisions rather than the + shared code. That is the next step and is recorded in + docs/plans/025-cam-driver.md. + """ + ref = next(c for c in CAM_REF["cases"] if c["growth"] == 2.0) + fac = np.asarray(FAC_M2V_AER, dtype=np.float64) + n_aer, n_mode = fac.shape[0], 5 + v2n = np.asarray(VOLTONUMB_AMODE, dtype=np.float64) + growth, frac, dryvol = 2.0, CAM_REF["frac_v2nzz"], CAM_REF["dryvol"] + + qaer = np.zeros((n_aer, n_mode)); qdel = np.zeros((n_aer, n_mode)) + qnum = np.zeros(n_mode) + for m in range(4): + qaer[0, m] = dryvol / fac[0] + qnum[m] = dryvol * v2n[m] + base = dryvol / fac[0] + qaer[0, AITKEN] = base * (1.0 + growth) + qdel[0, AITKEN] = base * growth + qnum[AITKEN] = dryvol * v2n[0] * frac + + for method in ("cam", "e3sm"): + out = _mam_rename_1subarea( + jnp.asarray(qnum), jnp.asarray(qaer), jnp.asarray(qdel), + jnp.zeros(n_mode), jnp.asarray(fac), method=method) + xf = (qnum[AITKEN] - float(np.asarray(out[0])[AITKEN])) / qnum[AITKEN] + assert xf == pytest.approx(ref["xferfrac_num"], rel=1e-8), ( + f"{method} branch should reproduce the Fortran here; both do" + ) From 66c990d602ceda3c2b97fd9d6dba18b9f95c9b58 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:48:23 -0700 Subject: [PATCH 06/19] test(rename): validate CAM's branch to machine precision where it diverges The earlier comparison landed in a regime where both algorithms agree, so it validated shared machinery rather than CAM's three decisions. This closes that gap. FINDING THE DIVERGENT WINDOW required deriving it rather than searching: E3SM clamps when dgn_t_old > dp_belowcut (= 0.99*dp_cut) CAM clamps when dgn_t_new >= dp_cut and dgn_t_new = dgn_t_old*(1+growth)^(1/3), so divergence needs an OVERSIZED mode with SMALL growth -- dgn_t_old just above dp_belowcut while dgn_t_new stays below dp_cut, which bounds growth under about 3%. Confirmed: at dgn_old = 8.12e-8 the branches diverge at growth 0.005 and 0.01 and then CONVERGE AGAIN at 0.03, exactly where the derivation says they should. RESULT, six points across two diameters and three growth values: JAX cam branch vs CAM Fortran worst 8.1e-15 (machine precision) JAX e3sm branch vs CAM Fortran off by 68% to 308% So the comparison genuinely discriminates -- a method="cam" that silently fell through to the E3SM path would fail by orders of magnitude, and there is a test asserting exactly that. Getting the reference needed a units fix in the capture tool (committed in mam-box-fortran): rename's dryvol is per kmol-air, q*(specmw/specdens), so parameterising by raw volume put v2n below the v2nhirlx floor and clamped every input to the same bound. Two different states produced byte-identical output with no error anywhere. Suite: 202 passed. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- tests/reference/cam_rename/divergent.json | 1 + tests/test_rename_cam_branch.py | 88 +++++++++++++++++++++++ 2 files changed, 89 insertions(+) create mode 100644 tests/reference/cam_rename/divergent.json diff --git a/tests/reference/cam_rename/divergent.json b/tests/reference/cam_rename/divergent.json new file mode 100644 index 0000000..80911a3 --- /dev/null +++ b/tests/reference/cam_rename/divergent.json @@ -0,0 +1 @@ +[{"dgn_old": 1.2e-07, "growth": 0.005, "xferfrac_num": 0.07414084790197044, "xferfrac_vol": 0.07414084790197044}, {"dgn_old": 1.2e-07, "growth": 0.01, "xferfrac_num": 0.0787770191411796, "xferfrac_vol": 0.07877701914117959}, {"dgn_old": 1.2e-07, "growth": 0.03, "xferfrac_num": 0.096868337383322, "xferfrac_vol": 0.096868337383322}, {"dgn_old": 9e-08, "growth": 0.005, "xferfrac_num": 0.03412182950357265, "xferfrac_vol": 0.03412182950357265}, {"dgn_old": 9e-08, "growth": 0.01, "xferfrac_num": 0.03902010821957447, "xferfrac_vol": 0.03902010821957447}, {"dgn_old": 9e-08, "growth": 0.03, "xferfrac_num": 0.05813491390810368, "xferfrac_vol": 0.058134913908103686}] diff --git a/tests/test_rename_cam_branch.py b/tests/test_rename_cam_branch.py index 86e2f61..1ecb342 100644 --- a/tests/test_rename_cam_branch.py +++ b/tests/test_rename_cam_branch.py @@ -287,3 +287,91 @@ def test_both_branches_reproduce_the_fortran_at_these_points() -> None: assert xf == pytest.approx(ref["xferfrac_num"], rel=1e-8), ( f"{method} branch should reproduce the Fortran here; both do" ) + + +# --------------------------------------------------------------------------- +# The validation that actually pins the CAM branch. +# +# The `fractions.json` comparison above lands in a regime where both branches +# agree, so it validates shared machinery. These points are chosen to sit where +# they DIVERGE, which required working out analytically where that is: +# +# E3SM clamps when dgn_t_old > dp_belowcut (= 0.99*dp_cut) +# CAM clamps when dgn_t_new >= dp_cut +# +# and dgn_t_new = dgn_t_old*(1+growth)^(1/3), so divergence needs an OVERSIZED +# mode with SMALL growth: dgn_t_old just above dp_belowcut while dgn_t_new stays +# below dp_cut, which bounds growth under about 3 %. +# +# Reference: mam-box-fortran tools/capture_rename, parameterised by target +# dgn_t_old. Note that getting there required fixing the capture: rename's +# dryvol_t_old is in m3-AP/kmol-air, i.e. q*(specmw/specdens), NOT raw q. +# Parameterising by raw volume put the intended v2n an order of magnitude below +# the v2nhirlx floor, so num_t_oldbnd clamped every input to the same value and +# the capture returned identical answers for visibly different states. +# --------------------------------------------------------------------------- + +DIVERGENT = json.loads( + (Path(__file__).resolve().parent / "reference" / "cam_rename" + / "divergent.json").read_text() +) + + +def _fractions_at(dgn_old: float, growth: float, method: str): + """Build a state with a given dgn_t_old and growth, return the fractions.""" + from mam4_jax.core.data import ALNSG_AMODE + fac = np.asarray(FAC_M2V_AER, dtype=np.float64) + n_aer, n_mode = fac.shape[0], 5 + v2n = np.asarray(VOLTONUMB_AMODE, dtype=np.float64) + alnsg = np.asarray(ALNSG_AMODE, dtype=np.float64) + factoraa = (np.pi / 6.0) * np.exp(4.5 * alnsg[AITKEN] ** 2) + dryvol = 1.0e-12 + + qaer = np.zeros((n_aer, n_mode)); qdel = np.zeros((n_aer, n_mode)) + qnum = np.zeros(n_mode) + for m in range(4): + qaer[0, m] = dryvol / fac[0] + qnum[m] = dryvol * v2n[m] + base = dryvol / fac[0] + qaer[0, AITKEN] = base * (1.0 + growth) + qdel[0, AITKEN] = base * growth + qnum[AITKEN] = dryvol / (factoraa * dgn_old ** 3) + + out = _mam_rename_1subarea( + jnp.asarray(qnum), jnp.asarray(qaer), jnp.asarray(qdel), + jnp.zeros(n_mode), jnp.asarray(fac), method=method) + n1 = float(np.asarray(out[0])[AITKEN]) + a1 = float(np.asarray(out[1])[0, AITKEN]) + return ((qnum[AITKEN] - n1) / qnum[AITKEN], + (qaer[0, AITKEN] - a1) / qaer[0, AITKEN]) + + +@pytest.mark.parametrize("case", DIVERGENT, + ids=lambda c: f"dgn{c['dgn_old']:.1e}_g{c['growth']:g}") +def test_cam_branch_matches_fortran_where_the_branches_diverge(case) -> None: + """CAM's algorithm, against CAM's Fortran, where it differs from E3SM's. + + Measured worst error across these six points: 8.1e-15 — machine precision, + not a loose tolerance. This is what establishes that CAM's three decisions + are right, as opposed to the machinery they share with E3SM. + """ + xf_num, xf_vol = _fractions_at(case["dgn_old"], case["growth"], "cam") + assert xf_num == pytest.approx(case["xferfrac_num"], rel=1e-12) + assert xf_vol == pytest.approx(case["xferfrac_vol"], rel=1e-12) + + +@pytest.mark.parametrize("case", DIVERGENT, + ids=lambda c: f"dgn{c['dgn_old']:.1e}_g{c['growth']:g}") +def test_the_e3sm_branch_is_wrong_here_so_the_test_discriminates(case) -> None: + """Without this, the test above could pass on a `method="cam"` that silently + fell through to the E3SM path. + + E3SM is off by 68 % to 308 % at these points — the branches are not a + rounding difference. + """ + xf_num, _ = _fractions_at(case["dgn_old"], case["growth"], "e3sm") + rel = abs(xf_num - case["xferfrac_num"]) / abs(case["xferfrac_num"]) + assert rel > 0.5, ( + f"E3SM branch is within {rel:.1%} of CAM here, so this point does not " + "discriminate between the algorithms" + ) From 7c52e832030d3f8b8bbc1261389a0aa26ba9523c Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 02:49:04 -0700 Subject: [PATCH 07/19] docs(plan 025): record the divergent-regime validation, and correct A10 The CAM rename branch is now validated to 8.1e-15 against CAM's Fortran in the regime where it differs from E3SM by 68-308%. The divergent window was derived from the two clamp conditions rather than searched for, and the derivation was confirmed behaviourally: the branches diverge at growth 0.005 and 0.01 and converge again at 0.03, exactly where the algebra says. Corrects assumption A10, which I had recorded as 'probably not representative' -- it was in fact wrong. All five original capture points sat in the saturated regime where num_t_oldbnd clamps and both branches agree. Co-Authored-By: Claude Opus 5 Claude-Session: https://claude.ai/code/session_01A3zu6nmLHsAUzTkDJFokjv --- docs/plans/025-cam-driver.md | 65 +++++++++++++++++++++++++----------- 1 file changed, 46 insertions(+), 19 deletions(-) diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 7df6e17..920d2aa 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -149,31 +149,58 @@ appears anywhere. **Worst relative difference across five growth values: 9.6e-10** — the floor the reference's 9 significant figures can resolve. -⚠ **But scope this correctly.** At `frac_v2nzz = 0.3` the two branches agree -*exactly*, so those five points validate the machinery they **share** — the erfc -tail integrals, `dp_cut`, `factoraa`/`factoryy`, the transfer-fraction clamps — -**not** CAM's three specific decisions. They cannot diverge there: `num_t_oldbnd` -is clamped into `[dryvol·v2nhirlx, dryvol·v2nlorlx]`, so `dgn_t_old` saturates -however far the aitken number is pushed, and both paths cap at the same -fraction. Sweeping `frac_v2nzz` 1.0 → 0.001 gives 4.92875520e-01 for both. - -The branches *do* differ — shown on the captured reference state, where zero -growth gives **CAM 0 transfer against E3SM 7.69e7 particles**. What is missing -is a Fortran capture **in a divergent regime**. +Those five points sit in a regime where **both branches agree exactly**, so +they validate the machinery the two algorithms *share* — erfc tail integrals, +`dp_cut`, `factoraa`/`factoryy`, the transfer-fraction clamps. Necessary, not +sufficient. + +### ✅ And now validated where they DIVERGE — machine precision + +The divergent window had to be **derived**, not searched for: + +``` +E3SM clamps when dgn_t_old > dp_belowcut (= 0.99 · dp_cut) +CAM clamps when dgn_t_new >= dp_cut + with dgn_t_new = dgn_t_old · (1+growth)^(1/3) +``` + +so divergence needs an **oversized mode with small growth** — `dgn_t_old` just +above `dp_belowcut` while `dgn_t_new` stays below `dp_cut`, which bounds growth +under about 3 %. Confirmed behaviourally: at `dgn_old = 8.12e-8` the branches +diverge at growth 0.005 and 0.01 and then **converge again at 0.03**, exactly +where the derivation says they should. + +Result over six points (two diameters × three growth values): + +| | vs CAM's Fortran | +| --- | --- | +| **JAX `method="cam"`** | **worst 8.1e-15** — machine precision | +| JAX `method="e3sm"` | off by **68 % to 308 %** | + +So the comparison genuinely discriminates: a `method="cam"` that silently fell +through to the E3SM path would fail by orders of magnitude, and there is a test +asserting that. + +⚠ Getting there needed a **units fix in the capture tool**. Rename's +`dryvol_t_old` is in m³-AP/kmol-air — `q·(specmw/specdens)`, not raw `q`. +Parameterising by raw volume put the intended `v2n` an order of magnitude below +the `v2nhirlx` floor, so `num_t_oldbnd` clamped every input to the same value: +two visibly different states (v2n 4.090e20 and 9.695e20) produced +**byte-identical output with no error anywhere.** ### Remaining, in order -1. **Fortran capture in a regime where the branches diverge**, to validate CAM's - three decisions rather than the shared code. Needs a state where `dgn_t_old` - clears `dp_belowcut` without the number bounds saturating first. -2. **`sulfate_equilib` condensation** — the `sulfeq` branch. -3. **The driver itself**, and reference comparison against `mam-box-fortran` at - a pinned tag, for both `cam_mam4` and `cam_mam5`. +1. **`sulfate_equilib` condensation** — the `sulfeq` branch. CAM-only, so no + existing port to lean on. +2. **The driver itself** — CAM's sequence on grid-cell means, sub-stepping + exposed. +3. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both + `cam_mam4` and `cam_mam5`. ### Assumptions added since §5 was written | # | Assumption | Status | | --- | --- | --- | -| **A9** | Comparing dimensionless fractions is sufficient to validate the algorithm | Sound for the shared machinery; **does not cover the CAM-specific branch**, as above | -| **A10** | The five capture points are representative | **Probably not.** They all sit in the saturated regime. A divergent-regime capture is item 1 | +| **A9** | Comparing dimensionless fractions is sufficient to validate the algorithm | ✅ **Confirmed.** Avoids the unit mapping entirely, and the divergent-regime points show it discriminates | +| **A10** | The five original capture points are representative | ❌ **Was wrong, now fixed.** They all sat in the saturated regime where both branches agree. Six divergent-regime points added | | **A11** | `qaer_cur` is post-growth and the delta is informational | Verified against the Fortran reference: it conserves against `qaer_cur` to 0.0 and against `qaer_cur + delta` to 2.4e-3 | From f7986802ecc8b00efeb669686e6e9ec3f6eca4c9 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Fri, 21 Aug 2026 10:57:56 -0700 Subject: [PATCH 08/19] Add a CAM-vs-E3SM comparison figure There were 39 committed figures for the E3SM validation work and none for the CAM port, so the overnight results existed only as tables in commit messages. Three panels, each answering a question that actually came up: 1. Rename: how far apart are the algorithms, and where? Up to 4.3x, and only inside a window -- they agree at small growth (CAM's gate has not opened) and converge again once growth pushes dgn_new past dp_cut. 2. Rename: is the CAM branch right? The Fortran reference points sit on the CAM curve while the E3SM curve is a factor of several away. 3. Condensation: 400 random cases of CAM's fgain + avg_uprt formulation against the JAX closed form, clustered at 1 machine epsilon. Two plotting notes worth recording, since both fail silently: * annotate(xy=(0, 0)) draws NOTHING on a log axis -- (0,0) is not a valid data point. Four labels vanished with no warning and only turned up on inspecting the rendered PNG. Pure text labels now use text() with the axes transform. * The "up to 4x" in the title was written before measuring. The actual maximum ratio is 4.31 at dgn_old = 1.2e-7, so the claim happened to hold, but it was a guess -- it is now computed and the title says 4.3x. Palette is the validated four-colour categorical set (validate_palette.js, light mode, all checks pass). 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mode 100644 index 0000000..12f41c2 --- /dev/null +++ b/scripts/plot_cam_vs_e3sm.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python3 +"""CAM vs E3SM: where the two MAM code lines actually differ, and by how much. + +Three panels, each answering a question that came up porting CAM's kernels: + + 1. Rename: how far apart are the two algorithms, and where? + 2. Rename: is the CAM branch right? (against CAM's own Fortran) + 3. Condensation: is the tropospheric H2SO4 path the same maths? + +Data from /tmp/camfig/data.json (see the generator in the commit that added +this). Writes docs/figures/cam_vs_e3sm.png. +""" +from __future__ import annotations + +import json +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np + +D = json.loads(Path("/tmp/camfig/data.json").read_text()) +OUT = Path(__file__).resolve().parent.parent / "docs" / "figures" / "cam_vs_e3sm.png" + +# Validated categorical palette (dataviz reference instance, light mode): +# node scripts/validate_palette.js "#2a78d6,#eb6834,#1baf7a,#eda100" --mode light +# -> ALL CHECKS PASS +BLUE, ORANGE, AQUA = "#2a78d6", "#eb6834", "#1baf7a" +SURFACE, INK, INK2, GRID = "#fcfcfb", "#0b0b0b", "#52514e", "#e3e3e0" + +plt.rcParams.update({ + "figure.facecolor": SURFACE, "axes.facecolor": SURFACE, + "axes.edgecolor": GRID, "axes.labelcolor": INK2, "text.color": INK, + "xtick.color": INK2, "ytick.color": INK2, + "axes.grid": True, "grid.color": GRID, "grid.linewidth": 0.6, + "axes.spines.top": False, "axes.spines.right": False, + "font.size": 9, "axes.titlesize": 10, "axes.titlepad": 8, + "lines.linewidth": 2.0, "legend.frameon": False, "legend.fontsize": 8, +}) + +fig, ax = plt.subplots(1, 3, figsize=(15.5, 5.4)) +fig.suptitle("CAM vs E3SM — where the two MAM code lines diverge", + fontsize=13, x=0.008, ha="left", y=0.975) +fig.text(0.008, 0.925, + "JAX port validated against CAM cam6_4_187 via mam-box-fortran · " + "aitken→accum rename, and tropospheric H2SO4 condensation", + fontsize=8.5, color=INK2, ha="left") + +# ---- 1. rename: transfer fraction vs growth -------------------------------- +p = D["p1"]; g = np.asarray(p["growths"]) +a = ax[0] +a.plot(g, p["cam_1.2e-7"], color=BLUE, label="CAM") +a.plot(g, p["e3sm_1.2e-7"], color=ORANGE, label="E3SM") +a.plot(g, p["cam_9e-8"], color=BLUE, ls=(0, (5, 3)), lw=1.6) +a.plot(g, p["e3sm_9e-8"], color=ORANGE, ls=(0, (5, 3)), lw=1.6) +a.set_xscale("log"); a.set_yscale("log") +a.text(0.03, 0.96, "solid: dgn_old = 1.2e-7 m\ndashed: dgn_old = 9e-8 m", + transform=a.transAxes, fontsize=8, color=INK2, va="top") +a.annotate("E3SM skips CAM's up-front growth gate,\nso it transfers where CAM does nothing", + xy=(g[1], p["e3sm_1.2e-7"][1]), xytext=(0.05, 0.16), + textcoords="axes fraction", fontsize=8, color=ORANGE, weight="bold", + arrowprops=dict(arrowstyle="-", color=ORANGE, lw=0.8)) +a.annotate("converge once growth pushes\ndgn_new past dp_cut", + xy=(g[-3], p["cam_1.2e-7"][-3]), xytext=(0.42, 0.60), + textcoords="axes fraction", fontsize=8, color=INK2, + arrowprops=dict(arrowstyle="-", color=INK2, lw=0.8)) +a.set_title("1 · Rename: up to 4.3× apart, and only in a window", loc="left") +a.set_xlabel("fractional growth of the aitken mode over the step") +a.set_ylabel("fraction of aitken number transferred") +a.legend(loc="lower right") + +# ---- 2. rename: CAM branch vs CAM's Fortran -------------------------------- +p2 = D["p2"]; dgs = np.asarray(p2["dgns"]) * 1e9 +a = ax[1] +a.plot(dgs, p2["cam_0.01"], color=BLUE, label="CAM (JAX port)") +a.plot(dgs, p2["e3sm_0.01"], color=ORANGE, label="E3SM (JAX port)") +ref = D["ref"] +rx = [r["dgn_old"] * 1e9 for r in ref if r["growth"] == 0.01] +ry = [r["xferfrac_num"] for r in ref if r["growth"] == 0.01] +a.plot(rx, ry, "o", ms=11, mfc="none", mec=INK, mew=2.0, ls="none", + label="CAM Fortran (reference)") +a.axvline(p2["dp_cut"] * 1e9, color=INK2, lw=0.9, ls=(0, (4, 3))) +a.text(0.50, 0.40, f"dp_cut = {p2['dp_cut']*1e9:.1f} nm", + transform=a.transAxes, fontsize=8, color=INK2) +a.annotate("the port sits on the reference\nto 8.1e-15 — machine precision", + xy=(rx[0], ry[0]), xytext=(0.42, 0.12), textcoords="axes fraction", + fontsize=8, color=INK, weight="bold", + arrowprops=dict(arrowstyle="-", color=INK, lw=0.8)) +a.set_xscale("log"); a.set_yscale("log") +a.set_title("2 · The CAM branch is right, the E3SM one is not", loc="left") +a.set_xlabel("aitken dgn before growth (nm), growth = 1 %") +a.set_ylabel("fraction of aitken number transferred") +a.legend(loc="upper left") + +# ---- 3. condensation equivalence ------------------------------------------- +errs = np.asarray(D["p3"]["errs"]) +a = ax[2] +a.hist(errs, bins=np.logspace(-17, -12, 34), color=AQUA, edgecolor=SURFACE, lw=0.6) +a.set_xscale("log") +a.axvline(np.finfo(np.float64).eps, color=INK2, lw=0.9, ls=(0, (4, 3))) +a.text(0.30, 0.96, "1 machine ε", transform=a.transAxes, + fontsize=8, color=INK2, va="top") +a.text(0.40, 0.82, + f"400 random cases, worst {errs.max():.2e}\n\n" + "CAM's fgain + avg_uprt formulation and\nthe JAX closed form are the same\n" + "competing-sink ODE — not an\napproximation, identical.", + transform=a.transAxes, fontsize=8, color=INK2, va="top") +a.set_title("3 · Condensation: the same maths, to round-off", loc="left") +a.set_xlabel("relative difference, CAM formula vs JAX closed form") +a.set_ylabel("cases") + +fig.tight_layout(rect=(0, 0.005, 1, 0.90)) +OUT.parent.mkdir(parents=True, exist_ok=True) +fig.savefig(OUT, dpi=170) +print(f"wrote {OUT}") +print(f" condensation worst err : {errs.max():.3e}") +print(f" rename ref points : {len(ref)}") From 04a47c718a01187f6a68c6614ef94cd41be04201 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:05:45 -0700 Subject: [PATCH 09/19] feat(strat): port CAM's sulfeq equilibrium cluster, validated at machine precision The sulfate_equilib work (plan 025 remaining item 1) splits into the equilibrium VALUE and its consumption by gasaerexch's reversible branch; this ports the value. mam4_jax/physics/strat_sulfate.py carries calc_h2so4_wtpct (Tabazadeh 1997 composition) and calc_h2so4_equilib_mixrat (Ayers/Kulmala vapor pressure, Giauque enthalpy, dual Kelvin factors) from modal_aero_wateruptake.F90:895-1171 (cam6_4_187), plus the CAM qsat_water they stand on. Decisions and findings: - CAM's qsat_water is NOT the already-ported E3SM box one: CAM returns qs = 1 whenever p <= es; the E3SM box clamps only a negative-denominator qs. They disagree on es in [p, p/(1-eps)] -- reachable at the routine's own t = 450 K clamp -- so the CAM cluster carries its own private helper. - The Fortran routines are PRIVATE to their module and unreachable by the box model's process masks; captured via a visibility-only patch applied to a staged copy by the new mam-box-fortran tools/capture_sulfeq (patch + tool + justification live there). - The capture grid pins every branch by construction: both T clamps, all three Tabazadeh activity regimes plus both activity clamps (qh2o is built as activ_target * qs so coverage cannot drift with T/p), Kelvin-strong to Kelvin-negligible diameters (1e-8 to 9e-7 m, the MAM5 coarse_strat dgnum). 27 qsat + 189 wtpct + 567 full cases. - Measured worst rel-err: wtpct 1.3e-15, sulden 7.1e-16, qh2so4_equilib 3.5e-14 (exp of a ~100-magnitude exponent amplifies its last ULP by ~1e-14; gated at 5e-13). Kelvin monotonicity in diameter and reverse-mode gradient finiteness locked in per branch. - Upstream defect found and preserved: the first surface-tension interpolation pairs knot i-1's ordinate with knot i's abscissa (F90:1005), offsetting the segment by -(sig2-sig1). Written up in mam-box-fortran docs/bugs/BUG-cam-wateruptake-surftens-interp.md; the port keeps bit-parity with the reference. Full suite green (224). --- docs/plans/025-cam-driver.md | 44 +- mam4_jax/physics/strat_sulfate.py | 336 +++++++++++ tests/reference/cam_sulfeq/sulfeq.json | 796 +++++++++++++++++++++++++ tests/test_strat_sulfate.py | 127 ++++ 4 files changed, 1301 insertions(+), 2 deletions(-) create mode 100644 mam4_jax/physics/strat_sulfate.py create mode 100644 tests/reference/cam_sulfeq/sulfeq.json create mode 100644 tests/test_strat_sulfate.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 920d2aa..eb9d1da 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -188,10 +188,50 @@ the `v2nhirlx` floor, so `num_t_oldbnd` clamped every input to the same value: two visibly different states (v2n 4.090e20 and 9.695e20) produced **byte-identical output with no error anywhere.** +### ✅ The sulfeq equilibrium cluster — ported and validated at machine precision + +The `sulfate_equilib` work splits in two: the EQUILIBRIUM VALUE (computed per +mode inside CAM's water uptake) and its CONSUMPTION (the reversible +condensation branch in gasaerexch). The first half is done: + +- `mam4_jax/physics/strat_sulfate.py` ports `calc_h2so4_wtpct` (Tabazadeh + 1997 composition) + `calc_h2so4_equilib_mixrat` (Ayers/Kulmala vapor + pressure, Giauque enthalpy, dual Kelvin factors) + the CAM `qsat_water` + they stand on — which is NOT the already-ported E3SM box `qsat_water`: + CAM returns `qs = 1` whenever `p <= es`, the E3SM box clamps only a + negative-denominator `qs`, and they disagree on `es ∈ [p, p/(1−ε)]` + (reachable at the routine's own `t = 450 K` clamp). +- The routines were **private** to `modal_aero_wateruptake`; exposed by a + visibility-only patch applied to a staged copy by the new + `mam-box-fortran/tools/capture_sulfeq` (the box model's process masks + cannot isolate them — they only run under `modal_strat_sulfate`, deep in + the wateruptake driver). +- The capture grid pins every branch by construction: both T clamps + (135→140, 460→450 K), all three Tabazadeh activity regimes plus both + activity clamps (qh2o is BUILT as `activ_target × qs`, so regime coverage + cannot drift with T/p), and Kelvin-strong→negligible diameters (1e-8 → + 9e-7 m, the MAM5 `coarse_strat` dgnum). 27 qsat + 189 wtpct + 567 full + cases → `tests/reference/cam_sulfeq/sulfeq.json`. +- **Measured worst relative errors** (`tests/test_strat_sulfate.py`): + wtpct **1.3e-15**, sulden **7.1e-16**, qh2so4_equilib **3.5e-14** (the + ~100-magnitude exponent inside `exp` amplifies its last ULP by ~1e-14 — + gated at 5e-13). Plus Kelvin monotonicity in diameter and reverse-mode + gradient finiteness across every branch. +- ⚠ **Upstream defect found while porting, preserved faithfully**: the + first surface-tension interpolation pairs knot `i−1`'s ordinate with knot + `i`'s abscissa (`surf_tens = sig1 + dsigma_dwt*(wtpct_flat - stwtp(i))`, + F90:1005), offsetting the whole segment by `−(sig2−sig1)`. Both sibling + lookups in the same routine are correct. Written up in mam-box-fortran + `docs/bugs/BUG-cam-wateruptake-surftens-interp.md`; the port keeps + bit-parity with the bug. + ### Remaining, in order -1. **`sulfate_equilib` condensation** — the `sulfeq` branch. CAM-only, so no - existing port to lean on. +1. **The reversible condensation branch** — gasaerexch's + `uptk·(g_avg − sulfeq)` per-mode form with the exponential-decay + `g_avg` (modal_aero_gasaerexch.F90:523-566, ~45 lines), consuming the + cluster above. Needs the mode-mean `dmean = dgncur_awet·exp(1.5·alnsg²)` + from the PREVIOUS step — the lagged carried state plan 024 §6 describes. 2. **The driver itself** — CAM's sequence on grid-cell means, sub-stepping exposed. 3. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both diff --git a/mam4_jax/physics/strat_sulfate.py b/mam4_jax/physics/strat_sulfate.py new file mode 100644 index 0000000..89aed21 --- /dev/null +++ b/mam4_jax/physics/strat_sulfate.py @@ -0,0 +1,336 @@ +"""Stratospheric sulfate equilibrium — JAX port of CAM's ``sulfeq`` cluster. + +CAM-only physics (plan 024 PR H / plan 025 remaining item 1): above the +tropopause, CAM treats H2SO4 condensation as REVERSIBLE, limited by the +equilibrium H2SO4 mixing ratio over each mode's particles (``sulfeq``), +instead of E3SM/amicphys' irreversible uptake. The equilibrium value is +computed per mode inside CAM's water uptake from the Tabazadeh weight-percent +composition, Ayers/Kulmala vapor pressure, and a Kelvin curvature factor. + +Ported line-by-line from the CESM3 snapshot vendored in the sibling repo +``mam-box-fortran`` (pinned in its ``PROVENANCE.md`` to ``cam6_4_187``): + +* :func:`calc_h2so4_wtpct` — ``modal_aero_wateruptake.F90:1087-1171``. + Weight % H2SO4 of sulfate aerosol vs water activity (Tabazadeh et al., + GRL 1997; rated T=185-260 K, activity 0.01-1.0). +* :func:`calc_h2so4_equilib_mixrat` — ``modal_aero_wateruptake.F90:895-1083``. + Equilibrium H2SO4 mixing ratio over particles of mean diameter ``dmean``, + plus the (Kelvin-adjusted) composition and sulfate density. +* :func:`_qsat_water_cam` — CAM's ``wv_sat_methods.F90`` Goff-Gratch + + ``wv_sat_svp_to_qsat``. NOT the same as :mod:`mam4_jax.physics.saturation` + (the E3SM box ``qsat_water``): CAM returns ``qs = 1`` whenever ``p <= es``, + the E3SM box clamps only when the denominator has gone negative + (``qs < 0``). The two disagree on ``es in [p, p/(1-epsilo)]`` — reachable + at the ``t = 450 K`` clamp edge — so the CAM cluster carries its own + helper rather than reusing the E3SM one. + +Faithfulness notes (upstream oddities preserved, not fixed): + +* **First surface-tension interpolation uses a mismatched abscissa** + (F90:1005): ``surf_tens = sig1 + dsigma_dwt*(wtpct_flat - stwtp(i))`` + pairs ``sig1`` (the ``i-1`` knot's ordinate) with the ``i`` knot's + abscissa, so ``surf_tens`` is offset by ``-(sig2-sig1)`` relative to a + correct linear interpolation. The second lookup (F90:1032-1036, ``frac`` + form) is correct. Ported as-is; recorded in mam-box-fortran + ``docs/bugs/``. +* The Kelvin factor MULTIPLIES the equilibrium ratio by ``exp(+akelvin/r)`` + (> 1); the upstream comment says "reduce". The arithmetic is what is + ported. +* ``deltat`` does not appear: the equilibrium is diagnostic per call. + +Everything here is a pure element-wise function of scalars/arrays +(broadcasting), float64 under the package default, no ``jit`` (phase A — +callers compose and jit). Reverse-mode safe: every branch is a +``jnp.where`` over operands computed on a clipped-to-branch-domain copy of +the input, so no dead branch produces a NaN/Inf cotangent. + +Validated at float64 machine precision against +``tests/reference/cam_sulfeq/sulfeq.json``, captured from the Fortran by +``mam-box-fortran/tools/capture_sulfeq``; see ``tests/test_strat_sulfate.py``. +""" +from __future__ import annotations + +import jax.numpy as jnp +import numpy as np + +# --------------------------------------------------------------------------- +# Constants (modal_aero_wateruptake.F90:918-926). RGAS here is the CGS ideal +# gas constant in erg/mol/K — a deliberate private copy, same policy as the +# Köhler CGS island (plan 024 §3: do NOT normalise to core.constants). +# --------------------------------------------------------------------------- +_T0_KULM = 340.0 # K, low end of Ayers' range +_T_CRIT_KULM = 905.0 # K, 1.5 x boiling point +_FK0 = -10156.0 / _T0_KULM + 16.259 # log of Kulmala correction factor +_FK2 = 1.0 / _T0_KULM +_FK3 = 0.38 / (_T_CRIT_KULM - _T0_KULM) +_RGAS_CGS = 8.31430e7 # erg/mol/K +_WTMOL_H2SO4 = 98.078479 # g/mol + +# CAM wv_sat: tboil (wv_saturation.F90:87) and epsilo = mwwv/mwdair +# (shr_const_mod.F90:27-28) — numerically identical to core.constants.EPSQS; +# spelled out here so the CAM cluster is self-contained and auditable +# against its own Fortran. +_TBOIL = 373.16 # K +_EPSILO = 18.016 / 28.966 +_OMEPS = 1.0 - _EPSILO + +# --- surface tension vs (wt%, T): sigma = stc0 + stc1*T at each knot ------- +# (modal_aero_wateruptake.F90:932-944) +_STWTP = np.array([ + 0.0, 23.8141, 38.0279, 40.6856, 45.335, 52.9305, + 56.2735, 59.8557, 66.2364, 73.103, 79.432, 85.9195, + 91.7444, 97.6687, 100.0]) +_STC0 = np.array([ + 117.564, 103.303, 101.796, 100.42, 98.4993, 91.8866, + 88.3033, 86.5546, 84.471, 81.2939, 79.3556, 75.608, + 70.0777, 63.7412, 61.4591]) +_STC1 = np.array([ + -0.153641, -0.0982007, -0.0872379, -0.0818509, + -0.0746702, -0.0522399, -0.0407773, -0.0357946, -0.0317062, + -0.025825, -0.0267212, -0.0269204, -0.0276187, -0.0302094, + -0.0303081]) + +# --- density vs (wt%, T): rho = dnc0 + dnc1*T at each knot ------------------ +# (modal_aero_wateruptake.F90:947-969) +_DNWTP = np.array([ + 0.0, 1.0, 5.0, 10.0, 20.0, 25.0, 30.0, 35.0, 40.0, + 41.0, 45.0, 50.0, 53.0, 55.0, 56.0, 60.0, 65.0, 66.0, 70.0, + 72.0, 73.0, 74.0, 75.0, 76.0, 78.0, 79.0, 80.0, 81.0, 82.0, + 83.0, 84.0, 85.0, 86.0, 87.0, 88.0, 89.0, 90.0, 91.0, 92.0, + 93.0, 94.0, 95.0, 96.0, 97.0, 98.0, 100.0]) +_DNC0 = np.array([ + 1.0, 1.13185, 1.17171, 1.22164, 1.3219, 1.37209, + 1.42185, 1.4705, 1.51767, 1.52731, 1.56584, 1.61834, 1.65191, + 1.6752, 1.68708, 1.7356, 1.7997, 1.81271, 1.86696, 1.89491, + 1.9092, 1.92395, 1.93904, 1.95438, 1.98574, 2.00151, 2.01703, + 2.03234, 2.04716, 2.06082, 2.07363, 2.08461, 2.09386, 2.10143, + 2.10764, 2.11283, 2.11671, 2.11938, 2.12125, 2.1219, 2.12723, + 2.12654, 2.12621, 2.12561, 2.12494, 2.12093]) +_DNC1 = np.array([ + 0.0, -0.000435022, -0.000479481, -0.000531558, -0.000622448, + -0.000660866, -0.000693492, -0.000718251, -0.000732869, -0.000735755, + -0.000744294, -0.000761493, -0.000774238, -0.00078392, -0.000788939, + -0.00080946, -0.000839848, -0.000845825, -0.000874337, -0.000890074, + -0.00089873, -0.000908778, -0.000920012, -0.000932184, -0.000959514, + -0.000974043, -0.000988264, -0.00100258, -0.00101634, -0.00102762, + -0.00103757, -0.00104337, -0.00104563, -0.00104458, -0.00104144, + -0.00103719, -0.00103089, -0.00102262, -0.00101355, -0.00100249, + -0.00100934, -0.000998299, -0.000990961, -0.000985845, -0.000984529, + -0.000989315]) + + +def _goffgratch_svp_water(temp): + """Goff-Gratch (1946) saturation vapor pressure over water (Pa). + + ``wv_sat_methods.F90:569-580`` (``GoffGratch_svp_water``, the scalar + form — the vectorised variant splits the log differently), + ``tboil = 373.16`` (wv_saturation.F90:87). + """ + return 10.0 ** ( + -7.90298 * (_TBOIL / temp - 1.0) + + 5.02808 * jnp.log10(_TBOIL / temp) + - 1.3816e-7 * (10.0 ** (11.344 * (1.0 - temp / _TBOIL)) - 1.0) + + 8.1328e-3 * (10.0 ** (-3.49149 * (_TBOIL / temp - 1.0)) - 1.0) + + jnp.log10(1013.246) + ) * 100.0 + + +def _qsat_water_cam(temp, pres): + """CAM saturation specific humidity over liquid water (kg/kg). + + :func:`_goffgratch_svp_water`, then ``wv_sat_svp_to_qsat`` + (wv_sat_methods.F90:185-198): ``qs = 1`` when ``p - es <= 0``, else + ``epsilo*es / (p - omeps*es)``. See the module docstring for why this + is NOT :func:`mam4_jax.physics.saturation.qsat_water`. + """ + es = _goffgratch_svp_water(temp) + saturated = (pres - es) <= 0.0 + safe_den = jnp.where(saturated, 1.0, pres - _OMEPS * es) + return jnp.where(saturated, 1.0, _EPSILO * es / safe_den) + + +def calc_h2so4_wtpct(temp, pres, qh2o): + """Weight % H2SO4 of sulfate aerosol (25-100). + + Port of ``calc_h2so4_wtpct`` (modal_aero_wateruptake.F90:1087-1171), + Tabazadeh et al. (GRL 1997). Water activity ``qh2o / qsat_water`` selects + one of three coefficient sets (< 0.05, 0.05-0.85, > 0.85); the low set + clamps activity up to 1e-6, the high set down to 1.0. Each branch is + evaluated on the activity clipped into that branch's domain, so the + selected branch reproduces the Fortran exactly and the dead branches + stay finite (reverse-mode safe). + + Note the temperature interpolation ``(temp - 190)/70`` uses the RAW + ``temp`` argument — the [140, 450] K clamp lives in the CALLER + (:func:`calc_h2so4_equilib_mixrat`), matching the Fortran. + """ + qs = _qsat_water_cam(temp, pres) + activ = qh2o / qs + + low = activ < 0.05 + high = activ > 0.85 + # Per-branch activity, clipped into the branch's own domain. Inside the + # selected branch the clip reduces to the Fortran's own clamps + # (max(activ, 1e-6) low, min(activ, 1) high, identity mid). + a_lo = jnp.clip(activ, 1.0e-6, 0.05) + a_mid = jnp.clip(activ, 0.05, 0.85) + a_hi = jnp.clip(activ, 0.85, 1.0) + + def _cont(a, atab, btab, ctab, dtab): + return atab * a ** btab + ctab * a + dtab + + contl = jnp.where( + low, _cont(a_lo, 12.37208932, -0.16125516114, + -30.490657554, -2.1133114241), + jnp.where( + high, _cont(a_hi, -180.06541028, -0.38601102592, + -93.317846778, 273.88132245), + _cont(a_mid, 11.820654354, -0.20786404244, + -4.807306373, -5.1727540348))) + conth = jnp.where( + low, _cont(a_lo, 13.455394705, -0.1921312255, + -34.285174607, -1.7620073078), + jnp.where( + high, _cont(a_hi, -176.95814097, -0.36257048154, + -90.469744201, 267.45509988), + _cont(a_mid, 12.891938068, -0.23233847708, + -6.4261237757, -4.9005471319))) + + contt = contl + (conth - contl) * ((temp - 190.0) / 70.0) + conwtp = contt * 98.0 + 1000.0 + wtpct = (100.0 * contt * 98.0) / conwtp + return jnp.clip(wtpct, 25.0, 100.0) + + +def _knot_index(knots, w, start): + """0-based upper-knot index for the Fortran ``do while`` table walk. + + ``i = start; do while (w > knots(i)) i = i + 1`` (1-based) exits at the + first ``i >= start`` with ``knots(i) >= w`` — i.e. ``searchsorted`` + (side='left') floored at ``start``. ``w`` is always <= 100 = the last + knot, so no upper clip is needed; one is applied anyway for safety. + """ + idx = jnp.searchsorted(jnp.asarray(knots), w, side="left") + return jnp.clip(idx, start, len(knots) - 1) + + +def _surf_tension_flat(wtpct_flat, t): + """First surface-tension lookup (F90:995-1005): value at ``wtpct_flat`` + plus the d(sigma)/d(wt%) slope. Preserves the upstream abscissa + mismatch — see the module docstring.""" + i = _knot_index(_STWTP, wtpct_flat, 1) + sig1 = jnp.asarray(_STC0)[i - 1] + jnp.asarray(_STC1)[i - 1] * t + sig2 = jnp.asarray(_STC0)[i] + jnp.asarray(_STC1)[i] * t + dsigma_dwt = (sig2 - sig1) / (jnp.asarray(_STWTP)[i] + - jnp.asarray(_STWTP)[i - 1]) + # Faithful: sig1 belongs to knot i-1 but the offset is from knot i. + surf_tens = sig1 + dsigma_dwt * (wtpct_flat - jnp.asarray(_STWTP)[i]) + return surf_tens, dsigma_dwt + + +def _density_flat(wtpct_flat, t): + """First density lookup (F90:1008-1018): value + d(rho)/d(wt%).""" + i = _knot_index(_DNWTP, wtpct_flat, 5) + den1 = jnp.asarray(_DNC0)[i - 1] + jnp.asarray(_DNC1)[i - 1] * t + den2 = jnp.asarray(_DNC0)[i] + jnp.asarray(_DNC1)[i] * t + drho_dwt = (den2 - den1) / (jnp.asarray(_DNWTP)[i] + - jnp.asarray(_DNWTP)[i - 1]) + density = den1 + drho_dwt * (wtpct_flat - jnp.asarray(_DNWTP)[i - 1]) + return density, drho_dwt + + +def _surf_tension_mode(wtpct, t): + """Second surface-tension lookup (F90:1026-1036), correct ``frac`` form.""" + i = _knot_index(_STWTP, wtpct, 1) + sig1 = jnp.asarray(_STC0)[i - 1] + jnp.asarray(_STC1)[i - 1] * t + sig2 = jnp.asarray(_STC0)[i] + jnp.asarray(_STC1)[i] * t + frac = (jnp.asarray(_STWTP)[i] - wtpct) / (jnp.asarray(_STWTP)[i] + - jnp.asarray(_STWTP)[i - 1]) + return sig1 * frac + sig2 * (1.0 - frac) + + +def _density_mode(wtpct, t): + """Second density lookup (F90:1039-1047), correct ``frac`` form.""" + i = _knot_index(_DNWTP, wtpct, 5) + den1 = jnp.asarray(_DNC0)[i - 1] + jnp.asarray(_DNC1)[i - 1] * t + den2 = jnp.asarray(_DNC0)[i] + jnp.asarray(_DNC1)[i] * t + frac = (jnp.asarray(_DNWTP)[i] - wtpct) / (jnp.asarray(_DNWTP)[i] + - jnp.asarray(_DNWTP)[i - 1]) + return den1 * frac + den2 * (1.0 - frac) + + +def calc_h2so4_equilib_mixrat(temp, pres, qh2o, dmean): + """Equilibrium H2SO4 mixing ratio over sulfate particles. + + Port of ``calc_h2so4_equilib_mixrat`` + (modal_aero_wateruptake.F90:895-1083). Sequence: + + 1. Clamp T to [140, 450] K; flat-surface composition ``wtpct_flat`` + via :func:`calc_h2so4_wtpct`. + 2. Kelvin factor for WATER over the particle (from the flat-surface + surface tension/density and their wt% derivatives); recompute the + composition at the Kelvin-reduced water, floored at ``wtpct_flat``. + 3. Giauque (1959) enthalpy fit at that composition (floored at 0). + 4. Ayers (1980) pure-H2SO4 equilibrium vapor pressure with the + Kulmala (1990) temperature correction, composition-adjusted by the + enthalpy term; converted atm -> Pa -> mol/mol. + 5. Kelvin factor for H2SO4 (mode surface tension/density at the + adjusted composition), exponent clamped to +/-100. + + Parameters + ---------- + temp : temperature (K) + pres : pressure (Pa) + qh2o : water vapor specific humidity (kg/kg) + dmean : mean particle diameter of the mode (m) — CAM passes + ``dgncur_awet * exp(1.5*alnsg**2)``, the wet surface-mode mean + diameter of the PREVIOUS step (the lagged carried state, plan 024 + §6). + + Returns + ------- + (qh2so4_equilib, wtpct, sulden) : + equilibrium H2SO4 mixing ratio (mol/mol), sulfate composition + (weight % H2SO4), sulfate density (g/cm3). + """ + t = jnp.clip(temp, 140.0, 450.0) + + wtpct_flat = calc_h2so4_wtpct(t, pres, qh2o) + + surf_tens, dsigma_dwt = _surf_tension_flat(wtpct_flat, t) + sulfate_density, drho_dwt = _density_flat(wtpct_flat, t) + + r = dmean * 100.0 / 2.0 # mode radius (cm) from diameter (m) + + # Kelvin effect for water (F90:1021-1029) + rkelvin_h2o_b = (1.0 + wtpct_flat * drho_dwt / sulfate_density + - 3.0 * wtpct_flat * dsigma_dwt / (2.0 * surf_tens)) + rkelvin_h2o_a = (2.0 * _WTMOL_H2SO4 * surf_tens + / (sulfate_density * _RGAS_CGS * t * r)) + rkelvin_h2o = jnp.exp(rkelvin_h2o_a * rkelvin_h2o_b) + + qh2o_kelvin = qh2o / rkelvin_h2o + wtpct = calc_h2so4_wtpct(t, pres, qh2o_kelvin) + wtpct = jnp.maximum(wtpct, wtpct_flat) + + # Giauque (1959) enthalpy fit (F90:1050-1052) + en = 4.184 * (23624.8 + - 1.14208e8 / ((wtpct - 105.318) ** 2 + 4798.69)) + en = jnp.maximum(en, 0.0) + + surf_tens_mode = _surf_tension_mode(wtpct, t) + sulden = _density_mode(wtpct, t) + + # Ayers (1980) + Kulmala (1990) correction (F90:1055-1075) + fk4 = 1.0 + jnp.log(_T0_KULM / t) - _T0_KULM / t + factor_kulm = -1.0 / t + _FK2 + _FK3 * fk4 + sulfequil = _FK0 + 10156.0 * factor_kulm - en / (8.3143 * t) + sulfequil = jnp.exp(sulfequil) * 1.01325e5 / pres # atm -> Pa -> mol/mol + + # Kelvin curvature factor for H2SO4 (F90:1077-1082) + akelvin = (2.0 * _WTMOL_H2SO4 * surf_tens_mode + / (t * sulden * _RGAS_CGS)) + expon = jnp.clip(akelvin / r, -100.0, 100.0) + qh2so4_equilib = sulfequil * jnp.exp(expon) + + return qh2so4_equilib, wtpct, sulden diff --git a/tests/reference/cam_sulfeq/sulfeq.json b/tests/reference/cam_sulfeq/sulfeq.json new file mode 100644 index 0000000..90d06e3 --- /dev/null +++ b/tests/reference/cam_sulfeq/sulfeq.json @@ -0,0 +1,796 @@ +{ +"comment": "GENERATED by tools/capture_sulfeq -- do not hand-edit.", +"source": "modal_aero_wateruptake.F90 calc_h2so4_equilib_mixrat/calc_h2so4_wtpct, cam6_4_187 (PROVENANCE.md)", +"qsat_columns": ["temp_K", "pres_Pa", "es_Pa", "qs_kgkg"], +"qsat": [ +[ 1.3500000000000000E+02, 3.0000000000000000E+03, 7.4935343217519786E-10, 1.5535859782813916E-13], +[ 1.3500000000000000E+02, 3.0000000000000000E+04, 7.4935343217519786E-10, 1.5535859782812598E-14], +[ 1.3500000000000000E+02, 1.0000000000000000E+05, 7.4935343217519786E-10, 4.6607579348437480E-15], +[ 1.8500000000000000E+02, 3.0000000000000000E+03, 2.6258734722461190E-02, 5.4440715564325770E-06], +[ 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by ``mam-box-fortran/tools/capture_sulfeq`` +— see that tool's header for the branch-coverage design of the grid +(both T clamps, all three Tabazadeh activity regimes plus both activity +clamps, Kelvin-strong through Kelvin-negligible diameters). + +Three parity layers, so a disagreement is attributable: + +1. ``_qsat_water_cam`` alone (es and qs) — the saturation base. +2. ``calc_h2so4_wtpct`` alone — the Tabazadeh composition. +3. ``calc_h2so4_equilib_mixrat`` — the full equilibrium routine + (qh2so4_equilib, wtpct, sulden). + +Plus property tests the capture cannot express: Kelvin monotonicity in +diameter and reverse-mode gradient finiteness (the cluster must be usable +inside a differentiable driver). +""" +from __future__ import annotations + +import json +from pathlib import Path + +import jax +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 - enables jax_enable_x64 by default +from mam4_jax.physics.strat_sulfate import ( + _goffgratch_svp_water, + _qsat_water_cam, + calc_h2so4_equilib_mixrat, + calc_h2so4_wtpct, +) + +REF = Path(__file__).resolve().parent / "reference" / "cam_sulfeq" / "sulfeq.json" + + +@pytest.fixture(scope="module") +def ref(): + with open(REF) as f: + d = json.load(f) + return {k: np.asarray(v) for k, v in d.items() + if k in ("qsat", "wtpct", "cases")} + + +def test_qsat_water_cam_matches_fortran(ref) -> None: + """es and qs at machine precision across the full T x p grid, + including T=135 K (es ~ 7.5e-10 Pa) and T=460 K (es >> p, the + ``qs = 1`` saturated branch that distinguishes CAM's svp_to_qsat + from the E3SM box's).""" + t, p, es_ref, qs_ref = ref["qsat"].T + es = np.asarray(_goffgratch_svp_water(jnp.asarray(t))) + qs = np.asarray(_qsat_water_cam(jnp.asarray(t), jnp.asarray(p))) + # The Fortran caps the RETURNED es at p after computing qs + # (wv_sat_methods.F90:248, "consistent with limiters on qs"); the cap + # never feeds qs or wtpct, so the port keeps es raw and the capture's + # es column is compared capped. + np.testing.assert_allclose(np.minimum(es, p), es_ref, rtol=1e-14, + atol=0.0, err_msg="Goff-Gratch es diverged") + np.testing.assert_allclose(qs, qs_ref, rtol=1e-14, atol=0.0, + err_msg="qsat_water qs diverged") + # The saturated branch is genuinely exercised by the grid. + assert np.any(qs_ref == 1.0), "grid never hit the p<=es branch" + + +def test_wtpct_matches_fortran(ref) -> None: + """Tabazadeh composition at machine precision, all three activity + regimes (the capture grid pins <0.05, 0.05-0.85, >0.85 and both + activity clamps by construction).""" + t, p, qh2o, w_ref = ref["wtpct"].T + w = np.asarray(calc_h2so4_wtpct(jnp.asarray(t), jnp.asarray(p), + jnp.asarray(qh2o))) + np.testing.assert_allclose(w, w_ref, rtol=1e-13, atol=0.0, + err_msg="calc_h2so4_wtpct diverged") + # Both clamps of the output range appear in the reference. + assert w_ref.min() == 25.0 + assert w_ref.max() < 100.0 + + +def test_equilib_mixrat_matches_fortran(ref) -> None: + """The full routine. qeq spans ~46 decades across the grid, so the + bar is relative-only; exp() amplifies its ~100-magnitude exponent's + last ULP by ~1e-14 relative, hence 5e-13 rather than 1e-15.""" + t, p, qh2o, d, qeq_ref, w_ref, sd_ref = ref["cases"].T + qeq, w, sd = calc_h2so4_equilib_mixrat( + jnp.asarray(t), jnp.asarray(p), jnp.asarray(qh2o), jnp.asarray(d)) + np.testing.assert_allclose(np.asarray(qeq), qeq_ref, rtol=5e-13, atol=0.0, + err_msg="qh2so4_equilib diverged") + np.testing.assert_allclose(np.asarray(w), w_ref, rtol=1e-13, atol=0.0, + err_msg="Kelvin-adjusted wtpct diverged") + np.testing.assert_allclose(np.asarray(sd), sd_ref, rtol=1e-13, atol=0.0, + err_msg="sulden diverged") + + +def test_kelvin_raises_equilibrium_for_smaller_particles() -> None: + """akas = exp(+akelvin/r) > 1 and increases as r shrinks, so qeq must + be strictly decreasing in dmean at fixed (T, p, qh2o). (The upstream + comment says 'reduce'; the arithmetic multiplies — this pins the + ported arithmetic, not the comment.)""" + t, p = 210.0, 3.0e3 + qh2o = 0.5 * float(_qsat_water_cam(jnp.asarray(t), jnp.asarray(p))) + d = jnp.asarray([1.0e-8, 1.1e-7, 9.0e-7]) + qeq, _, _ = calc_h2so4_equilib_mixrat(t, p, qh2o, d) + qeq = np.asarray(qeq) + assert qeq[0] > qeq[1] > qeq[2] > 0.0 + + +def test_equilib_grad_finite_across_branches() -> None: + """Reverse-mode gradients stay finite in every activity regime and at + both T clamp edges — the double-where guards on the Tabazadeh + branches and the saturated-qs branch are what this locks in.""" + def qeq_scalar(t, qh2o, d): + out, _, _ = calc_h2so4_equilib_mixrat(t, 3.0e3, qh2o, d) + return out + + grad = jax.grad(qeq_scalar, argnums=(0, 1, 2)) + for t, activ in [(135.0, 0.5), (210.0, 1e-7), (210.0, 0.5), + (210.0, 0.95), (460.0, 0.5)]: + qs = float(_qsat_water_cam(jnp.asarray(min(max(t, 140.0), 450.0)), + jnp.asarray(3.0e3))) + g = grad(jnp.asarray(t), jnp.asarray(activ * qs), jnp.asarray(1.1e-7)) + for name, gi in zip(("t", "qh2o", "dmean"), g): + assert np.isfinite(float(gi)), ( + f"d(qeq)/d({name}) non-finite at T={t}, activ={activ}") From 9a8ad5da5386a69de2ed83b2d4ef56dcc38f633a Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:09:03 -0700 Subject: [PATCH 10/19] feat(strat): port the reversible H2SO4 uptake branch (sulfeq consumer) modal_aero_gasaerexch.F90:523-566, the stratospheric branch that replaces irreversible fgain-split condensation: the gas decays exponentially toward the mode-weighted equilibrium g_equ = sum(uptk*sulfeq)/sum(uptk), each mode takes dqdt = uptk*(g_avg - sulfeq_n), over-saturated modes EVAPORATE down to the a_end >= 0 floor. Faithful details carried: the kxt < 1e-5 first-order branch, the deltatxx = deltat*(1+1e-15) nudge, and the three-state ido_so4a classification (1 = mode has an so4 slot, 2 = CAM's slotless pcarbon age-source condensing with a_bgn = 0, 0 = inactive). One documented arithmetic deviation, repo-standard (plan 026 / ADR-019): 1 - exp(-kxt) is written -expm1(-kxt), worth ~2e-11 relative at the branch threshold and nothing anywhere else. Validation (tests/test_strat_sulfate.py): a verbatim NumPy transcription of the Fortran block (loops, 1-exp, cycles) over 300 randomized states spanning both g_avg branches, condensation and evaporation, the floor, and all ido classes, gated at 5e-11 (sized by the expm1 deviation); exact-zero equilibrium fixed point; floor-limited evaporation (dqdt = -a_bgn/deltatxx when the mode empties); branch continuity at kxt = 1e-5; reverse-mode gradient finiteness across every where(). The end-to-end driver comparison (plan 025 remaining item 1-2) will validate this against the actual Fortran box rather than a transcription. Suite: 9 strat_sulfate tests green (228 total). --- docs/plans/025-cam-driver.md | 29 ++++++-- mam4_jax/physics/strat_sulfate.py | 65 +++++++++++++++++ tests/test_strat_sulfate.py | 112 ++++++++++++++++++++++++++++++ 3 files changed, 199 insertions(+), 7 deletions(-) diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index eb9d1da..23210dd 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -225,16 +225,31 @@ condensation branch in gasaerexch). The first half is done: `docs/bugs/BUG-cam-wateruptake-surftens-interp.md`; the port keeps bit-parity with the bug. +### ✅ The reversible condensation branch (the cluster's consumer) + +`h2so4_reversible_uptake` (same module) ports +modal_aero_gasaerexch.F90:523-566: exponential decay of the gas toward the +mode-weighted equilibrium `g_equ = Σ(uptk·sulfeq)/Σuptk`, per-mode +`dqdt = uptk·(g_avg − sulfeq)` with the `a_end ≥ 0` evaporation floor, the +`kxt < 1e-5` first-order branch, the `deltatxx = deltat·(1+1e-15)` nudge, +and the three-state `ido_so4a` mode classification (1 = has slot, 2 = CAM's +slotless pcarbon age-source, 0 = inactive). Validated against a verbatim +NumPy transcription of the Fortran (loops, `1-exp`, cycles) over 300 +randomized states spanning both branches, condensation/evaporation, the +floor, and all ido classes — bar 5e-11, sized by the one documented +arithmetic deviation (`-expm1(-kxt)`, repo-standard per plan 026/ADR-019, +worth ~2e-11 at the branch threshold). Exact-zero equilibrium fixed point, +floor semantics, branch continuity, and reverse-mode grads locked in. +When the driver lands, the end-to-end comparison (item 2 below) validates +this against the actual Fortran box rather than a transcription. It needs +the mode-mean `dmean = dgncur_awet·exp(1.5·alnsg²)` from the PREVIOUS step +— the lagged carried state plan 024 §6 describes. + ### Remaining, in order -1. **The reversible condensation branch** — gasaerexch's - `uptk·(g_avg − sulfeq)` per-mode form with the exponential-decay - `g_avg` (modal_aero_gasaerexch.F90:523-566, ~45 lines), consuming the - cluster above. Needs the mode-mean `dmean = dgncur_awet·exp(1.5·alnsg²)` - from the PREVIOUS step — the lagged carried state plan 024 §6 describes. -2. **The driver itself** — CAM's sequence on grid-cell means, sub-stepping +1. **The driver itself** — CAM's sequence on grid-cell means, sub-stepping exposed. -3. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both +2. **Reference comparison** against `mam-box-fortran` at a pinned tag, for both `cam_mam4` and `cam_mam5`. ### Assumptions added since §5 was written diff --git a/mam4_jax/physics/strat_sulfate.py b/mam4_jax/physics/strat_sulfate.py index 89aed21..39fa6dd 100644 --- a/mam4_jax/physics/strat_sulfate.py +++ b/mam4_jax/physics/strat_sulfate.py @@ -16,6 +16,9 @@ * :func:`calc_h2so4_equilib_mixrat` — ``modal_aero_wateruptake.F90:895-1083``. Equilibrium H2SO4 mixing ratio over particles of mean diameter ``dmean``, plus the (Kelvin-adjusted) composition and sulfate density. +* :func:`h2so4_reversible_uptake` — ``modal_aero_gasaerexch.F90:523-566``. + The consumer: per-mode so4 tendencies relaxing the gas toward the + mode-weighted equilibrium (over-saturated modes evaporate). * :func:`_qsat_water_cam` — CAM's ``wv_sat_methods.F90`` Goff-Gratch + ``wv_sat_svp_to_qsat``. NOT the same as :mod:`mam4_jax.physics.saturation` (the E3SM box ``qsat_water``): CAM returns ``qs = 1`` whenever ``p <= es``, @@ -334,3 +337,65 @@ def calc_h2so4_equilib_mixrat(temp, pres, qh2o, dmean): qh2so4_equilib = sulfequil * jnp.exp(expon) return qh2so4_equilib, wtpct, sulden + + +def h2so4_reversible_uptake(qgas_h2so4, qaer_so4, uptkratebb, sulfeq, + deltat, ido_so4a): + """Per-mode so4 tendencies from REVERSIBLE H2SO4 uptake (mol/mol/s). + + Port of the stratospheric (``associated(sulfeq) .and. k <= troplev``) + branch of CAM's gasaerexch (modal_aero_gasaerexch.F90:523-566) — the + consumer of :func:`calc_h2so4_equilib_mixrat`. Where the tropospheric + branch condenses irreversibly (``dqdt = fgain*q_gas*avg_uprt``), this + one relaxes the gas toward the mode-weighted equilibrium and lets + over-saturated modes EVAPORATE:: + + kxt = dtxx * sum_n(uptk_n) (active modes) + pxt = max(0, dtxx * sum_n(uptk_n * sulfeq_n)) + g_equ = pxt / kxt + g_avg = g_equ + (g_bgn - g_equ) * (1 - exp(-kxt)) / kxt + (first-order form g_bgn*(1 - kxt/2) + pxt/2 for kxt < 1e-5) + a_end(n) = max(0, a_bgn(n) + dtxx * uptk_n * (g_avg - sulfeq_n)) + dqdt(n) = (a_end(n) - a_bgn(n)) / dtxx + + with ``dtxx = deltat * (1 + 1e-15)`` (the Fortran's :392 nudge, applied + here so callers pass the plain ``deltat``). + + ``ido_so4a`` mirrors the Fortran mode classification: ``1`` = the mode + carries an so4 tracer (``a_bgn`` read from ``qaer_so4``), ``2`` = the + mode condenses but has no so4 slot (``a_bgn = 0`` — CAM's pcarbon + age-source mode; the driver routes its uptake through the age pair), + ``0`` = inactive (zero tendency, excluded from every sum). + + Deviation from Fortran arithmetic, repo-standard (see plan 026 / + ADR-019): ``1 - exp(-kxt)`` is written ``-expm1(-kxt)``. At the branch + threshold ``kxt = 1e-5`` the forms differ by ~2e-11 relative — the + test gates the transcribed-Fortran form at exactly that level. + + All array arguments broadcast; the mode axis is LAST. Returns + ``(dqdt_so4, sum_dqdt_so4)``. + """ + dtxx = deltat * (1.0 + 1.0e-15) + active = jnp.asarray(ido_so4a) > 0 + has_slot = jnp.asarray(ido_so4a) == 1 + + uptk = jnp.where(active, uptkratebb, 0.0) + kxt = dtxx * jnp.sum(uptk, axis=-1) + pxt = jnp.maximum(0.0, dtxx * jnp.sum(uptk * sulfeq, axis=-1)) + + g_bgn = qgas_h2so4 + # Exponential decay toward equilibrium; g_equ = pxt/kxt is guarded on + # the small-kxt branch (double-where — a masked 0/0 still poisons + # reverse-mode cotangents). + big = kxt >= 1.0e-5 + safe_kxt = jnp.where(big, kxt, 1.0) + g_equ = pxt / safe_kxt + g_avg_big = g_equ + (g_bgn - g_equ) * (-jnp.expm1(-safe_kxt)) / safe_kxt + g_avg_small = g_bgn * (1.0 - 0.5 * kxt) + 0.5 * pxt + g_avg = jnp.where(big, g_avg_big, g_avg_small) + + a_bgn = jnp.where(has_slot, qaer_so4, 0.0) + a_end = jnp.maximum( + 0.0, a_bgn + dtxx * uptk * (g_avg[..., None] - sulfeq)) + dqdt = jnp.where(active, (a_end - a_bgn) / dtxx, 0.0) + return dqdt, jnp.sum(dqdt, axis=-1) diff --git a/tests/test_strat_sulfate.py b/tests/test_strat_sulfate.py index bf0eabd..bfae6bc 100644 --- a/tests/test_strat_sulfate.py +++ b/tests/test_strat_sulfate.py @@ -125,3 +125,115 @@ def qeq_scalar(t, qh2o, d): for name, gi in zip(("t", "qh2o", "dmean"), g): assert np.isfinite(float(gi)), ( f"d(qeq)/d({name}) non-finite at T={t}, activ={activ}") + + +# --------------------------------------------------------------------------- +# h2so4_reversible_uptake — the gasaerexch consumer of the cluster +# --------------------------------------------------------------------------- + +def _fortran_reversible_uptake(qgas, qaer_so4, uptk, sulfeq, deltat, ido): + """Verbatim NumPy transcription of modal_aero_gasaerexch.F90:523-566 + (loops, ``1 - exp``, per-mode cycle), as an independent reference. + The JAX port's only arithmetic deviation is ``-expm1(-kxt)``.""" + dtxx = deltat * (1.0 + 1.0e-15) + n_modes = len(ido) + kxt = dtxx * sum(uptk[n] for n in range(n_modes) if ido[n] > 0) + pxt = sum(uptk[n] * sulfeq[n] for n in range(n_modes) if ido[n] > 0) + pxt = max(0.0, pxt * dtxx) + if kxt >= 1.0e-5: + g_equ = pxt / kxt + g_avg = g_equ + (qgas - g_equ) * (1.0 - np.exp(-kxt)) / kxt + else: + g_avg = qgas * (1.0 - 0.5 * kxt) + 0.5 * pxt + dqdt = np.zeros(n_modes) + for n in range(n_modes): + if ido[n] <= 0: + continue + a_bgn = qaer_so4[n] if ido[n] == 1 else 0.0 + a_end = max(0.0, a_bgn + dtxx * uptk[n] * (g_avg - sulfeq[n])) + dqdt[n] = (a_end - a_bgn) / dtxx + return dqdt + + +def test_reversible_uptake_matches_fortran_transcription() -> None: + """Randomized sweep spanning both g_avg branches, condensation and + evaporation, the a_end floor, and all three ido classes. Bar 5e-11: + the expm1-vs-(1-exp) form difference peaks at ~2e-11 relative right + at the kxt = 1e-5 branch threshold (documented deviation).""" + from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake + rng = np.random.default_rng(20260826) + ido = np.array([1, 1, 2, 1]) # accum/aitken/pcarbon/coarse + for _ in range(300): + deltat = float(rng.uniform(1.0, 1800.0)) + # uptake rates spanning kxt from ~1e-8 to ~1e2 across the sweep + uptk = rng.uniform(0.1, 1.0, 4) * 10.0 ** rng.uniform(-11, -1) + qgas = float(10.0 ** rng.uniform(-16, -9)) + qaer = rng.uniform(0.1, 1.0, 4) * 10.0 ** rng.uniform(-15, -9) + sulfeq = rng.uniform(0.1, 1.0, 4) * 10.0 ** rng.uniform(-18, -8) + ref = _fortran_reversible_uptake(qgas, qaer, uptk, sulfeq, + deltat, ido) + dqdt, total = h2so4_reversible_uptake( + jnp.asarray(qgas), jnp.asarray(qaer), jnp.asarray(uptk), + jnp.asarray(sulfeq), jnp.asarray(deltat), jnp.asarray(ido)) + np.testing.assert_allclose( + np.asarray(dqdt), ref, rtol=5e-11, atol=1e-40, + err_msg="dqdt_so4 diverged from the Fortran transcription") + np.testing.assert_allclose(float(total), ref.sum(), + rtol=5e-11, atol=1e-40) + + +def test_reversible_uptake_equilibrium_is_a_fixed_point() -> None: + """g_bgn == sulfeq_n == s for every active mode: pxt = kxt*s exactly, + so g_avg = s and every tendency is exactly zero — no drift at + equilibrium, to the bit.""" + from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake + s = 3.7e-12 + dqdt, total = h2so4_reversible_uptake( + jnp.asarray(s), jnp.asarray([1e-11, 2e-12, 0.0, 5e-13]), + jnp.asarray([1e-4, 3e-5, 2e-6, 4e-7]), jnp.full((4,), s), + jnp.asarray(600.0), jnp.asarray([1, 1, 2, 1])) + np.testing.assert_array_equal(np.asarray(dqdt), np.zeros(4)) + assert float(total) == 0.0 + + +def test_reversible_uptake_evaporates_but_never_below_zero() -> None: + """Over-saturated modes (sulfeq > g) evaporate: dqdt < 0 where the + mode holds so4, and the floor stops evaporation at a_end = 0 (a mode + can lose at most a_bgn/dtxx). The slotless ido=2 mode and the + inactive ido=0 mode contribute nothing.""" + from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake + deltat = 600.0 + dtxx = deltat * (1.0 + 1.0e-15) + qaer = np.array([1e-11, 1e-18, 0.0, 0.0]) + dqdt, _ = h2so4_reversible_uptake( + jnp.asarray(1e-15), jnp.asarray(qaer), + jnp.asarray([1e-3, 1e-3, 1e-3, 1e-3]), + jnp.full((4,), 1e-9), # sulfeq >> gas: evaporation + jnp.asarray(deltat), jnp.asarray([1, 1, 2, 0])) + dqdt = np.asarray(dqdt) + assert dqdt[0] < 0.0 + # mode 1 has almost nothing: the floor limits the loss to a_bgn/dtxx + np.testing.assert_allclose(dqdt[1], -qaer[1] / dtxx, rtol=1e-12) + assert dqdt[2] == 0.0 and dqdt[3] == 0.0 + + +def test_reversible_uptake_branch_continuity_and_grads() -> None: + """The two g_avg forms agree to first order at the kxt = 1e-5 + threshold (relative gap ~kxt²/6 ≈ 2e-11), and reverse-mode gradients + are finite on both sides of every where().""" + from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake + + def total_at(scale): + _, tot = h2so4_reversible_uptake( + jnp.asarray(2e-12), jnp.asarray([1e-11, 4e-12]), + scale * jnp.asarray([0.6, 0.4]), jnp.asarray([1e-12, 3e-12]), + jnp.asarray(1.0), jnp.asarray([1, 1])) + return tot + + lo = float(total_at(jnp.asarray(0.999e-5))) + hi = float(total_at(jnp.asarray(1.001e-5))) + np.testing.assert_allclose(lo, hi, rtol=1e-2) + + for s in (0.5e-5, 2e-5, 1e-1): + g = jax.grad(lambda x: total_at(x))(jnp.asarray(s)) + assert np.isfinite(float(g)), f"grad non-finite at uptk scale {s}" From 1777b0f18ba14b04dc8ba75a08ebbc0f26a5322a Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:26:31 -0700 Subject: [PATCH 11/19] docs(plan 025): driver sub-plan G0-G5; merge the CAM topology branch it consumes MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit A6 (sub-stepping ON by default) approved by owner 2026-08-26; substep count to be picked empirically in G5. Records the source-read findings that reshape the reuse table: CAM's gas_aer_uptkrates is a third variant (fixed beta=2, ac=0.65 literals, truncated constants — port, don't reuse); the legacy 8.0-monolayer aging runs inside BOTH CAM's gasaerexch and coag_sub (closing the #75 attribution question — CAM genuinely ages at 8.0, amicphys at 3.0); DGNUM pbuf-inits to 0.0 so end-to-end parity needs topology-threaded calcsize+wateruptake while the microphysics sequence validates against isolated captures first; MAM5 references pin nl_acc_crs=0 (rename-A2 stays deferred); merges feat/cam-mam5-topology (PR #73) into this branch as the driver's data layer. --- docs/plans/025-cam-driver.md | 62 ++++++++++++++++++++++++++++++++++++ 1 file changed, 62 insertions(+) diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 23210dd..4434d83 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -259,3 +259,65 @@ the mode-mean `dmean = dgncur_awet·exp(1.5·alnsg²)` from the PREVIOUS step | **A9** | Comparing dimensionless fractions is sufficient to validate the algorithm | ✅ **Confirmed.** Avoids the unit mapping entirely, and the divergent-regime points show it discriminates | | **A10** | The five original capture points are representative | ❌ **Was wrong, now fixed.** They all sat in the saturated regime where both branches agree. Six divergent-regime points added | | **A11** | `qaer_cur` is post-growth and the delta is informational | Verified against the Fortran reference: it conserves against `qaer_cur` to 0.0 and against `qaer_cur + delta` to 2.4e-3 | + +--- + +## 7. The driver itself — sub-plan (started 2026-08-26, owner go-ahead "Let's do it") + +**A6 is resolved**: owner approved proceeding with the driver including +sub-stepping exposed and defaulting ON (2026-08-26). The default substep +COUNT is still to be picked empirically in G5 (smallest n bringing a 30 s +step within ~1 % of the converged answer on the reference scenario). + +### Findings from the source read that reshape §1's table + +- **A1 correction — CAM's `gas_aer_uptkrates` is a THIRD variant, not the + ported one.** The "bit-identical 58/58" claim compared CAM against + E3SM-*legacy*. The JAX port (`_gas_aer_uptkrates_1box1gas`) implements + the *amicphys* variant: Knudsen-dependent β, caller-supplied + accommodation/diffusivity/free path, exact √π/√2. CAM's + (modal_aero_gasaerexch.F90:953-1086): **fixed β = 2**, hardcoded + ac = 0.65 literals (`0.4875`, `1.184`), truncated `tworootpi = 3.5449077` + / `root2 = 1.4142135`, its own `gasdiffus = 0.557e-4·T^1.75/p`, + `gasspeed = 14.70·√T`, and the result is multiplied by number + concentration and gasdiffus inside. Must be ported, not reused. +- **The legacy 8.0-monolayer aging runs INSIDE CAM's gasaerexch** (:719-806, + `modefrm_pcage` block, `dr_so4_monolayers_pcage` from the gasaerexch + module parameter = **8.0**), and AGAIN inside `modal_aero_coag_sub` for + the coagulated shell (modal_aero_coag.F90:502-546). This closes the + #75-review attribution question for good: the CAM code line genuinely + ages at 8.0 through the legacy path; E3SM/amicphys receives 3.0 via + phys_control. Both are now facts of their respective drivers, not a knob + disagreement. +- **`DGNUM` pbuf-initialises to 0.0** (modal_aero_calcsize.F90:131), so a + reference run with calcsize/wateruptake off is garbage — END-TO-END + parity requires topology-threaded calcsize + wateruptake (the deferred + plan-024 PR C "~66 call sites" job, scoped to what the driver calls). + The MICROPHYSICS sequence (gasaerexch → newnuc → coag) can be validated + first against isolated captures, which need no calcsize. +- **The box's `troplev = pver` asymmetry**: gasaerexch gates strat on + `k <= troplev` (fires in the box), wateruptake on `k < troplev` (never + fires in the box). So the box strat scenario = Köhler water uptake + (ported) + sulfeq computation (ported) + reversible condensation + (ported). CAM's own asymmetry, inherited knowingly. +- **MAM5 reference runs pin `nl_acc_crs = 0`** — the box defaults + `modal_accum_coarse_exch` to ON under MAM5, but rename-A2 (636 lines) + stays deferred per plan 024 (measured inert below qso2 ~1e-5); the + reference must be captured with the same setting the port implements. +- **PR #73's branch (`feat/cam-mam5-topology`) is merged into this branch** + — the driver is the first real consumer of `CAM_MAM4`/`CAM_MAM5`. The + topologies carry no molecular weights; `specmw_amode`/`adv_mass` must be + dumped from the initialised box model like the index tables were (same + argument: `adv_mass` comes from the chemistry preprocessor). + +### Commit-sized steps + +| Step | Content | Validation | +| --- | --- | --- | +| **G0** | Extend `mam-box-fortran/tools/dump_tables` to emit per-slot `SPECMW_AMODE`, the gas-window `ADV_MASS`, `CNST_NAMES`, `MWDRY`; regenerate both topologies; land the values as `mam4_jax/core/cam_params.py` (generated, sha-stamped) | round-trip test vs the committed dump; so4 MW = 115.107340 etc. cross-checked against plan 024 §3 | +| **G1** | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-cam call, tendency application. All topology-threaded (static arg) | new `tools/capture_gasaerexch` (public subroutine, needs `mam_box_init_cam` tables): machine-precision parity on states covering trop + strat + aging-firing | +| **G2** | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics) | `tools/capture_newnuc`; parity + the h2so4-budget invariants | +| **G3** | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca + coag-side aging), reusing `getcoags_wrapper_f` | `tools/capture_coag`; parity across the mode-size grid | +| **G4** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, sub-stepping control per A6) | driver smoke + conservation (totS) tests | +| **G5** | End-to-end vs `mam-box-fortran` at a pinned tag: `cam_mam4` and `cam_mam5` (`nl_acc_crs=0`), trop + strat scenarios; pick the substep default empirically | acceptance bar proposed after measuring, ADR to record it | + From c13dc14a920c317e2f76238c6bff990ffe27708b Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:29:45 -0700 Subject: [PATCH 12/19] =?UTF-8?q?feat(cam):=20add=20the=20generated=20CAM?= =?UTF-8?q?=20parameter=20layer=20(specmw,=20adv=5Fmass)=20=E2=80=94=20pla?= =?UTF-8?q?n=20025=20G0?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The CAM driver needs molecular weights the topologies don't carry: per-type specmw for fac_m2v in the legacy aging blocks, and the chemistry mechanism's adv_mass over the gas window for the mmr<->vmr boundary conversion. Both come from the chemistry preprocessor at init and are not tabulated in any source file — same provenance argument as the index tables — so the sibling repo's dump tool now emits SPECMW_BY_SLOT / ADV_MASS / CNST_NAMES / MWDRY read out of the initialised box model, and a new to_params.py generator (mirroring to_topology.py, including the lossless per-type synthesis check and a type-ORDER assertion against the topology synthesis) produces mam4_jax/core/cam_params.py. tests/test_cam_params.py re-checks from the committed data: alignment with the topologies, every lmassptr/numptr index landing on a tracer whose NAME carries the right species prefix and mode suffix (the strongest cross-file consistency check available), the plan 024 §3 census values (so4 115.10734, organics/bc 12.011, dst 135.064039, ncl 58.442468), and the mechanism gas MWs (H2SO4 98.0784, SO2 64.0648). cam_topologies.py is re-vendored with new source-sha stamps (the indices files gained fields); content verified identical. --- docs/plans/025-cam-driver.md | 2 +- mam4_jax/core/cam_params.py | 168 ++++++++++++++++++++++++++++++++ mam4_jax/core/cam_topologies.py | 4 +- tests/test_cam_params.py | 69 +++++++++++++ 4 files changed, 240 insertions(+), 3 deletions(-) create mode 100644 mam4_jax/core/cam_params.py create mode 100644 tests/test_cam_params.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 4434d83..67644cb 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -24,7 +24,7 @@ new numerical check: | Process | Reusable for CAM? | Basis | | --- | --- | --- | -| **Uptake rates** (`gas_aer_uptkrates`) | ✅ **Yes** | CAM vs E3SM-legacy **bit-identical, 58/58 normalised lines** (condensation report). The JAX port already ports it | +| **Uptake rates** (`gas_aer_uptkrates`) | ❌ **No — corrected in §7** | CAM vs E3SM-legacy is bit-identical (58/58), but the JAX port implements the *amicphys* variant, a third one (Knudsen-dependent β vs CAM's fixed β=2, exact vs truncated constants, ac handling). CAM's must be ported | | **Condensation, H2SO4, tropospheric** | ✅ **Yes — verified numerically** | See §2 | | **Condensation, H2SO4, `sulfate_equilib`** | ❌ **No** | CAM-only. No E3SM counterpart exists to have been ported | | **Coagulation** | ✅ **Yes** | `getcoags` is **byte-for-byte identical** between CAM and E3SM — comments and whitespace included — over 1519 lines | diff --git a/mam4_jax/core/cam_params.py b/mam4_jax/core/cam_params.py new file mode 100644 index 0000000..50d3ba4 --- /dev/null +++ b/mam4_jax/core/cam_params.py @@ -0,0 +1,168 @@ +"""CAM per-configuration parameters — GENERATED, do not hand-edit. + +Produced by `tools/dump_tables/to_params.py` in the sibling repo +`mam-box-fortran`; same provenance chain as `cam_topologies.py` +(read out of an initialised CAM MAM box model — `specmw_amode` and +`adv_mass` come from the chemistry preprocessor and are not +transcribable from source). Regenerate alongside the topologies: + tools/dump_tables/run.sh mam4 > outputs/tables/cam_mam4_indices.py + tools/dump_tables/run.sh mam5 > outputs/tables/cam_mam5_indices.py + python3 tools/dump_tables/to_params.py +""" +from __future__ import annotations + +CAM_PARAMS: dict = { + # source: cam_mam4_indices.py sha256: 1dd51e380a38ea35… + "cam_mam4": { + "loffset": 5, + "gas_pcnst": 26, + "mwdry": 28.966, + # per species TYPE, aligned with Topology.specname_amode ('so4', 'pom', 'soa', 'bc', 'dst', 'ncl') + "specmw_amode": (115.10734, 12.011, 12.011, 12.011, 135.064039, 58.442468), + # chemistry-mechanism molecular weights, gas window (tracer slots loffset..pcnst-1) + "adv_mass": ( + 12.011, # bc_a1 + 12.011, # bc_a4 + 62.1324, # DMS + 135.064039, # dst_a1 + 135.064039, # dst_a2 + 135.064039, # dst_a3 + 34.0136, # H2O2 + 98.0784, # H2SO4 + 58.442468, # ncl_a1 + 58.442468, # ncl_a2 + 58.442468, # ncl_a3 + 1.0074, # num_a1 + 1.0074, # num_a2 + 1.0074, # num_a3 + 1.0074, # num_a4 + 12.011, # pom_a1 + 12.011, # pom_a4 + 64.0648, # SO2 + 115.10734, # so4_a1 + 115.10734, # so4_a2 + 115.10734, # so4_a3 + 12.011, # soa_a1 + 12.011, # soa_a2 + 12.011, # SOAE + 12.011, # SOAG + 18.0142, # H2O + ), + "cnst_names": ('bc_a1', 'bc_a4', 'DMS', 'dst_a1', 'dst_a2', 'dst_a3', 'H2O2', 'H2SO4', 'ncl_a1', 'ncl_a2', 'ncl_a3', 'num_a1', 'num_a2', 'num_a3', 'num_a4', 'pom_a1', 'pom_a4', 'SO2', 'so4_a1', 'so4_a2', 'so4_a3', 'soa_a1', 'soa_a2', 'SOAE', 'SOAG', 'H2O'), + }, + # source: cam_mam5_indices.py sha256: 9a4b4a28e7206bc7… + "cam_mam5": { + "loffset": 5, + "gas_pcnst": 103, + "mwdry": 28.966, + # per species TYPE, aligned with Topology.specname_amode ('so4', 'pom', 'soa', 'bc', 'dst', 'ncl') + "specmw_amode": (115.10734, 12.011, 12.011, 12.011, 135.064039, 58.442468), + # chemistry-mechanism molecular weights, gas window (tracer slots loffset..pcnst-1) + "adv_mass": ( + 12.011, # bc_a1 + 12.011, # bc_a4 + 79.904, # BR + 115.3567, # BRCL + 95.9034, # BRO + 141.90894, # BRONO2 + 99.71685, # BRY + 153.8218, # CCL4 + 165.364506, # CF2CLBR + 148.91021, # CF3BR + 137.367503, # CFC11 + 187.37531, # CFC113 + 170.921013, # CFC114 + 154.466716, # CFC115 + 120.913206, # CFC12 + 173.8338, # CH2BR2 + 30.0252, # CH2O + 94.9372, # CH3BR + 133.4023, # CH3CCL3 + 50.4859, # CH3CL + 47.032, # CH3O2 + 48.0394, # CH3OOH + 16.0406, # CH4 + 252.7304, # CHBR3 + 35.4527, # CL + 70.9054, # CL2 + 102.9042, # CL2O2 + 51.4521, # CLO + 97.45764, # CLONO2 + 100.91685, # CLY + 28.0104, # CO + 44.0098, # CO2 + 66.007206, # COF2 + 82.461503, # COFCL + 62.1324, # DMS + 135.064039, # dst_a1 + 135.064039, # dst_a2 + 135.064039, # dst_a3 + 18.998403, # F + 1.0074, # H + 2.0148, # H2 + 259.823613, # H2402 + 34.0136, # H2O2 + 98.0784, # H2SO4 + 80.9114, # HBR + 116.948003, # HCFC141B + 100.493706, # HCFC142B + 86.467906, # HCFC22 + 36.4601, # HCL + 20.005803, # HF + 63.01234, # HNO3 + 79.01174, # HO2NO2 + 96.9108, # HOBR + 52.4595, # HOCL + 14.00674, # N + 44.01288, # N2O + 108.01048, # N2O5 + 58.442468, # ncl_a1 + 58.442468, # ncl_a2 + 58.442468, # ncl_a3 + 30.00614, # NO + 46.00554, # NO2 + 62.00494, # NO3 + 1.0074, # num_a1 + 1.0074, # num_a2 + 1.0074, # num_a3 + 1.0074, # num_a4 + 1.0074, # num_a5 + 15.9994, # O + 31.9988, # O2 + 47.9982, # O3 + 47.9982, # O3S + 67.4515, # OCLO + 60.0764, # OCS + 12.011, # pom_a1 + 12.011, # pom_a4 + 32.066, # S + 146.056419, # SF6 + 48.0654, # SO + 64.0648, # SO2 + 80.0642, # SO3 + 115.10734, # so4_a1 + 115.10734, # so4_a2 + 115.10734, # so4_a3 + 115.10734, # so4_a5 + 12.011, # soa_a1 + 12.011, # soa_a2 + 12.011, # SOAG + 0.000548567, # e + 33.0062, # HO2 + 14.00674, # N2D + 28.01348, # N2p + 30.00614, # NOp + 14.00674, # Np + 15.9994, # O1D + 31.9988, # O2_1D + 31.9988, # O2_1S + 31.9988, # O2p + 17.0068, # OH + 15.9994, # Op + 15.9994, # Op2D + 15.9994, # Op2P + 18.0142, # H2O + ), + "cnst_names": ('bc_a1', 'bc_a4', 'BR', 'BRCL', 'BRO', 'BRONO2', 'BRY', 'CCL4', 'CF2CLBR', 'CF3BR', 'CFC11', 'CFC113', 'CFC114', 'CFC115', 'CFC12', 'CH2BR2', 'CH2O', 'CH3BR', 'CH3CCL3', 'CH3CL', 'CH3O2', 'CH3OOH', 'CH4', 'CHBR3', 'CL', 'CL2', 'CL2O2', 'CLO', 'CLONO2', 'CLY', 'CO', 'CO2', 'COF2', 'COFCL', 'DMS', 'dst_a1', 'dst_a2', 'dst_a3', 'F', 'H', 'H2', 'H2402', 'H2O2', 'H2SO4', 'HBR', 'HCFC141B', 'HCFC142B', 'HCFC22', 'HCL', 'HF', 'HNO3', 'HO2NO2', 'HOBR', 'HOCL', 'N', 'N2O', 'N2O5', 'ncl_a1', 'ncl_a2', 'ncl_a3', 'NO', 'NO2', 'NO3', 'num_a1', 'num_a2', 'num_a3', 'num_a4', 'num_a5', 'O', 'O2', 'O3', 'O3S', 'OCLO', 'OCS', 'pom_a1', 'pom_a4', 'S', 'SF6', 'SO', 'SO2', 'SO3', 'so4_a1', 'so4_a2', 'so4_a3', 'so4_a5', 'soa_a1', 'soa_a2', 'SOAG', 'e', 'HO2', 'N2D', 'N2p', 'NOp', 'Np', 'O1D', 'O2_1D', 'O2_1S', 'O2p', 'OH', 'Op', 'Op2D', 'Op2P', 'H2O'), + }, +} diff --git a/mam4_jax/core/cam_topologies.py b/mam4_jax/core/cam_topologies.py index a3c5f29..3602fdf 100644 --- a/mam4_jax/core/cam_topologies.py +++ b/mam4_jax/core/cam_topologies.py @@ -23,7 +23,7 @@ from mam4_jax.core.topology import Topology, register_topology # --- CAM MAM4 -------------------------------------------------------- -# source: cam_mam4_indices.py sha256: d51d3379199331e4… +# source: cam_mam4_indices.py sha256: 1dd51e380a38ea35… CAM_MAM4 = register_topology(Topology( name="cam_mam4", variant="cesm", @@ -64,7 +64,7 @@ )) # --- CAM MAM5 -------------------------------------------------------- -# source: cam_mam5_indices.py sha256: 989ae4e263afe9f0… +# source: cam_mam5_indices.py sha256: 9a4b4a28e7206bc7… CAM_MAM5 = register_topology(Topology( name="cam_mam5", variant="cesm", diff --git a/tests/test_cam_params.py b/tests/test_cam_params.py new file mode 100644 index 0000000..7590373 --- /dev/null +++ b/tests/test_cam_params.py @@ -0,0 +1,69 @@ +"""Validate the generated CAM parameter layer (core/cam_params.py). + +The values are READ OUT of an initialised CAM box model (sibling repo +`mam-box-fortran`, `tools/dump_tables/to_params.py`) because `specmw_amode` +and `adv_mass` come from the chemistry preprocessor and are not tabulated in +any source file. These tests re-check, from the committed data, the +invariants the generator asserts at generation time — a generator-time +assertion says nothing about what actually landed here — plus the +cross-checks against plan 024 §3's independently-sourced census. +""" +from __future__ import annotations + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_params import CAM_PARAMS +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 + + +def test_params_align_with_topologies() -> None: + """specmw is per TYPE aligned with Topology.specname_amode; adv_mass + and cnst_names tile the gas window exactly; pcnst = loffset + + gas_pcnst.""" + for topo in (CAM_MAM4, CAM_MAM5): + p = CAM_PARAMS[topo.name] + assert len(p["specmw_amode"]) == len(topo.specname_amode) + assert len(p["adv_mass"]) == p["gas_pcnst"] == len(p["cnst_names"]) + assert topo.pcnst == p["loffset"] + p["gas_pcnst"] + + +def test_tracer_pointers_resolve_to_the_right_names() -> None: + """The topology's lmassptr/numptr indices, shifted into the gas + window, must land on tracers whose NAMES carry the right species + prefix and mode suffix — the strongest committed-data consistency + check available between the two generated files.""" + for topo in (CAM_MAM4, CAM_MAM5): + p = CAM_PARAMS[topo.name] + names, off = p["cnst_names"], p["loffset"] + for m in range(topo.nmodes): + suffix = f"_a{m + 1}" + num_name = names[topo.numptr_amode[m] - off] + assert num_name == "num" + suffix, (topo.name, m, num_name) + for s in range(topo.nspec_amode[m]): + lm = topo.lmassptr_amode[m][s] + t = topo.lspectype_amode[m][s] + spec_name = names[lm - off] + expected = topo.specname_amode[t] + suffix + assert spec_name == expected, (topo.name, m, s, spec_name) + + +def test_specmw_matches_the_plan024_census() -> None: + """Cross-check against the independently-sourced values in plan 024 + §3 (from mam-box-fortran/docs/CESM_VS_E3SM.md): CAM so4 115.107340, + organics/bc 12.011, dust 135.064039, seasalt 58.442468.""" + for topo in (CAM_MAM4, CAM_MAM5): + p = CAM_PARAMS[topo.name] + mw = dict(zip(topo.specname_amode, p["specmw_amode"])) + assert mw["so4"] == 115.10734 + assert mw["pom"] == mw["soa"] == mw["bc"] == 12.011 + assert mw["dst"] == 135.064039 + assert mw["ncl"] == 58.442468 + + +def test_gas_species_present_with_mechanism_mws() -> None: + """The SO4-only driver needs H2SO4 and SO2 by name; their adv_mass + values are the mechanism's (H2SO4 98.0784, SO2 64.0648).""" + for topo in (CAM_MAM4, CAM_MAM5): + p = CAM_PARAMS[topo.name] + names = p["cnst_names"] + assert p["adv_mass"][names.index("H2SO4")] == 98.0784 + assert p["adv_mass"][names.index("SO2")] == 64.0648 From d0500775d43c818a5d2cf6f6a0d5ef72a37eb4c6 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:44:17 -0700 Subject: [PATCH 13/19] =?UTF-8?q?feat(cam):=20port=20modal=5Faero=5Fgasaer?= =?UTF-8?q?exch=5Fsub,=20SO4-only=20=E2=80=94=20plan=20025=20G1?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit coupling/cam_driver.py is the first real consumer of the Topology axis (tables resolved from the Topology ARGUMENT + cam_params, cached per name — never a module-global read inside a kernel). It carries: - gas_aer_uptkrates_cam: CAM's THIRD uptake-rate variant, ported verbatim — fixed beta = 2 (amicphys computes a Knudsen-dependent beta), hardcoded ac = 0.65 Fuchs-Sutugin literals (0.4875, 1.184), truncated tworootpi/root2/quadrature constants, CAM's own gasdiffus/gasspeed, result x number concentration. - modal_aero_gasaerexch_cam: fgain-split irreversible condensation (trop) / reversible sulfeq-limited solve (strat, the ported h2so4_reversible_uptake); the LEGACY pcarbon aging block at its own hardcoded 8.0 monolayers (gasaerexch.F90:37, deliberately not configurable and not shared with amicphys' 3.0); the condensed-on-pcarbon so4 redirect to accum gated on the aging actually firing (CAM drops it at xferfrac = 0); rename A1 (aitken->accum, acc_crs off) fed the accumulated dqdt; dense tendency application. - SO4-only reductions each exact for the scope, not approximate (docstring): no nh4/msa; SOA tracers identically zero (A13); qqcw identically zero; diagnostics not carried. Validation: tools/capture_gasaerexch (sibling repo) calls the REAL subroutine with prescribed diameters — no calcsize/wateruptake in the loop — over 24 cases x both topologies crossing trop/condensing-strat/ evaporating-strat, rename off/firing, saturated/fractional aging, and two gas loadings. Worst rel-err 1.1e-15 on everything that is not a cancellation sliver of its own input. The post-aging pcarbon number (a q*10eps remnant) differs by up to ~5% OF THE SLIVER (~1e-15 of the tracer): the reference binary FMA-contracts q + dqdt*deltat (gfortran -O2 on arm64), verified bit-for-bit by reproducing the two-rounding chain (= JAX value) and the single-rounded FMA (= Fortran value); the bar is rtol 5e-13 plus per-slot atol 1e-13*q_in, with transfer DESTINATIONS that start at zero compared strictly. A branch-coverage test asserts the grid genuinely fires rename, aging, and strat evaporation. A13 is confirmed empirically: the capture runs the full Fortran including soaexch on zero SOA state and parity holds. Full suite green (249). --- docs/plans/025-cam-driver.md | 4 +- mam4_jax/coupling/cam_driver.py | 467 +++++++++++++++++++++++ tests/reference/cam_gasaerexch/mam4.json | 202 ++++++++++ tests/reference/cam_gasaerexch/mam5.json | 202 ++++++++++ tests/test_cam_gasaerexch.py | 122 ++++++ 5 files changed, 995 insertions(+), 2 deletions(-) create mode 100644 mam4_jax/coupling/cam_driver.py create mode 100644 tests/reference/cam_gasaerexch/mam4.json create mode 100644 tests/reference/cam_gasaerexch/mam5.json create mode 100644 tests/test_cam_gasaerexch.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 67644cb..faeb6c7 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -314,8 +314,8 @@ step within ~1 % of the converged answer on the reference scenario). | Step | Content | Validation | | --- | --- | --- | -| **G0** | Extend `mam-box-fortran/tools/dump_tables` to emit per-slot `SPECMW_AMODE`, the gas-window `ADV_MASS`, `CNST_NAMES`, `MWDRY`; regenerate both topologies; land the values as `mam4_jax/core/cam_params.py` (generated, sha-stamped) | round-trip test vs the committed dump; so4 MW = 115.107340 etc. cross-checked against plan 024 §3 | -| **G1** | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-cam call, tendency application. All topology-threaded (static arg) | new `tools/capture_gasaerexch` (public subroutine, needs `mam_box_init_cam` tables): machine-precision parity on states covering trop + strat + aging-firing | +| **G0** ✅ | Extend `mam-box-fortran/tools/dump_tables` to emit per-slot `SPECMW_AMODE`, the gas-window `ADV_MASS`, `CNST_NAMES`, `MWDRY`; regenerate both topologies; land the values as `mam4_jax/core/cam_params.py` (generated, sha-stamped) | **Done.** `tests/test_cam_params.py`: alignment, every pointer resolving to the right tracer NAME, plan 024 §3 census values, mechanism gas MWs | +| **G1** ✅ | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-A1 call, tendency application. All topology-threaded (`Topology` argument; tables cached per name) | **Done.** `tools/capture_gasaerexch` (24 branch-pinning cases × both topologies, real `modal_aero_gasaerexch_sub`, prescribed diameters): worst rel-err **1.1e-15** on every quantity that is not a cancellation sliver of its own input. The post-aging pcarbon number (a `q·10ε` remnant) differs up to ~5% *of the sliver* (~1e-15 of the tracer): the reference binary FMA-contracts `q + dqdt·Δt` (gfortran `-O2`, arm64 `-ffp-contract=fast`) — verified bit-for-bit by reproducing both chains — so the bar is rtol 5e-13 + per-slot atol `1e-13·q_in`. Parity over the FULL Fortran subroutine also confirms **A13** (zero SOA is a soaexch fixed point) empirically | | **G2** | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics) | `tools/capture_newnuc`; parity + the h2so4-budget invariants | | **G3** | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca + coag-side aging), reusing `getcoags_wrapper_f` | `tools/capture_coag`; parity across the mode-size grid | | **G4** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, sub-stepping control per A6) | driver smoke + conservation (totS) tests | diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py new file mode 100644 index 0000000..785e549 --- /dev/null +++ b/mam4_jax/coupling/cam_driver.py @@ -0,0 +1,467 @@ +"""CAM's process coupling — plan 024 PR G / plan 025 §7. + +CAM drives MAM microphysics as a SEQUENTIAL chain on grid-cell means +(``aero_model.F90:1202-1247``): ``modal_aero_gasaerexch_sub`` (which calls +rename internally) → ``modal_aero_newnuc_sub`` → ``modal_aero_coag_sub`` — +no sub-areas, no amicphys. This module ports that chain for the +**SO4-only box scope** (owner 2026-08-20: coagulation, condensation, +nucleation; no deposition, no transport, no organics evaporation). + +Everything here operates on the GAS-WINDOW view: arrays of shape +``(..., gas_pcnst)`` holding volume mixing ratios (mol/mol for mass, +#/kmol-air for number) — exactly what CAM passes (``vmr``, +aero_model.F90:1202) and what the sibling-repo box driver hands to +``mam_microphysics_cam``. The mmr↔vmr boundary conversion belongs to the +driver-assembly step (plan 025 G4), not here. + +Topology-threading: this module is the first real consumer of the +``Topology`` axis. Every mode/species table is resolved from a +``Topology`` instance plus the generated ``cam_params`` layer through +:func:`_cam_tables` (cached per topology name, plain numpy — safe to read +at trace time because the TOPOLOGY IS AN ARGUMENT, never a module-global +read inside a kernel; see core/topology.py's staleness guard). + +SO4-only reductions, each exact for the scope rather than approximate: + +* NH3/MSA: absent from the chemistry mechanism used (`do_nh4g`/`do_msag` + false paths). +* SOA: the mechanism HAS soa/SOAG tracers, but the SO4-only scenarios hold + them identically zero, and zero gas + zero aerosol is a fixed point of + ``modal_aero_soaexch`` — assumption **A13**, verified empirically by the + capture-parity tests (the capture runs the FULL Fortran subroutine). +* Cloud-borne (qqcw) tracers: identically zero (``cldfr = 0`` box), so the + qqcw half of rename is a no-op and is not carried. +* Diagnostics (``qsrflx``, ``dotend``, outfld) are not carried; tendencies + are applied densely (adding an exact 0.0 tendency is the identity). + +Faithfulness notes: + +* ``1 - exp(-x)`` is written ``-expm1(-x)`` (repo standard, plan 026 / + ADR-019; worth ~1e-11 relative near thresholds, nothing elsewhere). +* The legacy primary-carbon aging block INSIDE gasaerexch + (modal_aero_gasaerexch.F90:719-806) ages at + ``n_so4_monolayers_pcage = 8.0`` — the gasaerexch module's own + ``parameter`` (:37). This is a different code line from amicphys' + phys_control-fed 3.0 and is ported as CAM has it, NOT shared with the + E3SM path's ``configure_pcarbon_aging``. +* CAM's ``gas_aer_uptkrates`` is ported as its own function — it is a + THIRD variant (fixed ``beta = 2``, hardcoded ac = 0.65 literals, + truncated ``tworootpi``/``root2``), not the amicphys quadrature already + in ``coupling/amicphys.py``. See plan 025 §7. +""" +from __future__ import annotations + +import functools + +import jax.numpy as jnp +import numpy as np + +from mam4_jax.core.cam_params import CAM_PARAMS +from mam4_jax.core.topology import Topology, get_topology +from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake + +__all__ = [ + "gas_aer_uptkrates_cam", + "modal_aero_gasaerexch_cam", +] + +# CAM physconst rair = shr_const_rgas / shr_const_mwdair (J/K/kg). Spelled +# from the shr constants so this module is auditable against the CAM tree +# it ports (identical to core.constants.RDAIR). +_RGAS_UNIV = 8.31446e3 # J/K/kmol (shr_const_rgas) +_MWDAIR = 28.966 # kg/kmol (shr_const_mwdair) +_RAIR = _RGAS_UNIV / _MWDAIR + +#: gasaerexch's own aging threshold (modal_aero_gasaerexch.F90:37-44): +#: a Fortran ``parameter`` — the legacy code line's value, NOT the +#: amicphys/phys_control 3.0. Deliberately not configurable here. +_N_SO4_MONOLAYERS_PCAGE = 8.0 +_DR_SO4_MONOLAYERS_PCAGE = _N_SO4_MONOLAYERS_PCAGE * 4.76e-10 + + +class _CamTables: + """Static per-topology tables for the CAM chain, gas-window indexed. + + Plain numpy / Python ints, built once per topology (cached). All + tracer indices are 0-based GAS-WINDOW indices (pcnst index − loffset); + ``-1`` marks an absent slot. + """ + + def __init__(self, topology: Topology): + p = CAM_PARAMS[topology.name] + names = p["cnst_names"] + off = p["loffset"] + nm = topology.nmodes + self.topology = topology + self.gas_pcnst = p["gas_pcnst"] + self.loffset = off + self.mwdry = p["mwdry"] + self.adv_mass = np.asarray(p["adv_mass"]) + self.cnst_names = names + + self.l_h2so4 = names.index("H2SO4") + self.l_so2 = names.index("SO2") if "SO2" in names else -1 + + # Mode-indexed tables (gas-window indices). + self.num_ptr = np.asarray( + [topology.numptr_amode[m] - off for m in range(nm)]) + self.lmass = [ + [topology.lmassptr_amode[m][s] - off + for s in range(topology.nspec_amode[m])] + for m in range(nm) + ] + # fac_m2v per (mode, slot): specmw/specdens, (m3-AP/kmol-AP). + mw = p["specmw_amode"] + dens = topology.specdens_amode + self.fac_m2v = [ + [mw[t] / dens[t] for t in topology.lspectype_amode[m][ + :topology.nspec_amode[m]]] + for m in range(nm) + ] + + # so4 per mode: window index of the mode's so4 tracer, else -1. + so4_type = topology.specname_amode.index("so4") + self.lptr_so4 = np.full(nm, -1, dtype=int) + for m in range(nm): + for s in range(topology.nspec_amode[m]): + if topology.lspectype_amode[m][s] == so4_type: + self.lptr_so4[m] = topology.lmassptr_amode[m][s] - off + self.fac_m2v_so4 = mw[so4_type] / dens[so4_type] + + # ido_so4a (gasaerexch_init:303-345): 1 = mode carries so4; + # 2 = the aging source mode (pcarbon); 0 = inactive. + self.mode_pcarbon = (topology.mode_index("primary_carbon") + if topology.has_mode("primary_carbon") else -1) + self.mode_accum = topology.mode_index("accum") + self.mode_aitken = topology.mode_index("aitken") + self.ido_so4a = np.where(self.lptr_so4 >= 0, 1, 0) + if self.mode_pcarbon >= 0 and self.lptr_so4[self.mode_accum] >= 0: + self.ido_so4a[self.mode_pcarbon] = 2 + + # Primary-carbon aging pair list (gasaerexch_init: number first, + # then each pcarbon species matched to the accum species of the + # same name prefix; aerosol water skipped). (from, to) window + # indices; to = -1 when no counterpart exists. + self.pcage_pairs: list[tuple[int, int]] = [] + if self.mode_pcarbon >= 0 and self.ido_so4a[self.mode_pcarbon] == 2: + mf, mt = self.mode_pcarbon, self.mode_accum + self.pcage_pairs.append( + (int(self.num_ptr[mf]), int(self.num_ptr[mt]))) + for s in range(topology.nspec_amode[mf]): + lf = topology.lmassptr_amode[mf][s] - off + prefix = names[lf].rsplit("_", 1)[0] + lt = -1 + for s2 in range(topology.nspec_amode[mt]): + cand = topology.lmassptr_amode[mt][s2] - off + if names[cand].rsplit("_", 1)[0] == prefix: + lt = cand + break + self.pcage_pairs.append((lf, lt)) + alnsg = np.log(np.asarray(topology.sigmag_amode)) + self.alnsg = alnsg + self.sigmag = np.asarray(topology.sigmag_amode) + if self.mode_pcarbon >= 0: + self.fac_volsfc_pcarbon = float( + np.exp(2.5 * alnsg[self.mode_pcarbon] ** 2)) + self.fac_m2v_pcarbon = np.asarray( + self.fac_m2v[self.mode_pcarbon]) + + # Rename pair (A1, acc_crs off): aitken -> accum only + # (rename_init). Species list: NUMBER FIRST (iq=1 moves by + # xferfrac_num), then each aitken species matched to accum by + # name prefix (all four match in both topologies). + mf, mt = self.mode_aitken, self.mode_accum + self.rename_pairs: list[tuple[int, int]] = [ + (int(self.num_ptr[mf]), int(self.num_ptr[mt]))] + for s in range(topology.nspec_amode[mf]): + lf = topology.lmassptr_amode[mf][s] - off + prefix = names[lf].rsplit("_", 1)[0] + lt = -1 + for s2 in range(topology.nspec_amode[mt]): + cand = topology.lmassptr_amode[mt][s2] - off + if names[cand].rsplit("_", 1)[0] == prefix: + lt = cand + break + self.rename_pairs.append((lf, lt)) + # Rename-from dry-volume ingredients: (window index, fac_m2v) per + # aitken slot. + self.rename_frm_slots = [ + (topology.lmassptr_amode[mf][s] - off, self.fac_m2v[mf][s]) + for s in range(topology.nspec_amode[mf]) + ] + + +@functools.lru_cache(maxsize=8) +def _cam_tables_by_name(name: str) -> _CamTables: + from mam4_jax.core import topology as topo_mod + try: + return _CamTables(topo_mod._REGISTRY[name]) # noqa: SLF001 + except KeyError: + raise KeyError(f"no registered topology named {name!r}") from None + + +def _cam_tables(topology: Topology | None) -> _CamTables: + if topology is None: + topology = get_topology() + return _cam_tables_by_name(topology.name) + + +# --------------------------------------------------------------------------- +# gas_aer_uptkrates — CAM's variant (modal_aero_gasaerexch.F90:953-1086) +# --------------------------------------------------------------------------- + +# CAM's own truncated literals — ported verbatim, NOT replaced with exact +# sqrt(pi)/sqrt(2) (the amicphys port uses exact values; this variant's +# reference is CAM, and normalising them changes answers at ~1e-8). +_TWOROOTPI_CAM = 3.5449077 +_ROOT2_CAM = 1.4142135 +_BETA_CAM = 2.0 +_XGHQ_CAM = (0.70710678, -0.70710678) +_WGHQ_CAM = (0.88622693, 0.88622693) + + +def gas_aer_uptkrates_cam(qnum, t, pmid, dgncur_awet, sigmag): + """H2SO4 gas-to-aerosol uptake rate per mode (1/s) — CAM's variant. + + Port of ``gas_aer_uptkrates`` (modal_aero_gasaerexch.F90:953-1086): + two-point Gauss-Hermite quadrature of ``2*pi*D*Dp*F(Kn, ac)`` over the + log-normal, with **fixed** ``beta = 2`` (the amicphys variant computes + a Knudsen-dependent beta), hardcoded ac = 0.65 Fuchs-Sutugin literals + (``0.4875 = 0.75*0.65``, ``1.184 = 1 + 0.283*0.65``), CAM's own + ``gasdiffus = 0.557e-4 * T**1.75 / p`` and + ``gasspeed = 14.70 * sqrt(T)``, and the truncated + ``tworootpi``/``root2``/quadrature literals above. + + Parameters + ---------- + qnum : (..., nmodes) — mode number mixing ratios (#/kmol-air). + t, pmid : (...,) — temperature (K), pressure (Pa). + dgncur_awet : (..., nmodes) — wet number-median diameters (m). + sigmag : (nmodes,) — geometric standard deviations (static). + + Returns ``uptkrate`` with shape (..., nmodes). + """ + t = jnp.asarray(t)[..., None] + pmid = jnp.asarray(pmid)[..., None] + rhoair = pmid / (_RAIR * t) # kg/m3 + aircon = rhoair / _MWDAIR # kmol-air/m3 + num_a = qnum * aircon # #/m3 + + gasdiffus = 0.557e-4 * t ** 1.75 / pmid # m2/s + gasspeed = 1.470e1 * jnp.sqrt(t) # m/s + freepathx2 = 6.0 * gasdiffus / gasspeed # m + + lnsg = jnp.log(jnp.asarray(sigmag)) # (nmodes,) + lndpgn = jnp.log(dgncur_awet) + const = _TWOROOTPI_CAM * num_a * jnp.exp( + _BETA_CAM * lndpgn + 0.5 * (_BETA_CAM * lnsg) ** 2) + + sumghq = jnp.zeros_like(dgncur_awet) + for xq, wq in zip(_XGHQ_CAM, _WGHQ_CAM): + lndp = lndpgn + _BETA_CAM * lnsg ** 2 + _ROOT2_CAM * lnsg * xq + dp = jnp.exp(lndp) + knudsen = freepathx2 / dp + fuchs_sutugin = (0.4875 * (1.0 + knudsen)) / ( + knudsen * (1.184 + knudsen) + 0.4875) + sumghq = sumghq + wq * dp * fuchs_sutugin / dp ** _BETA_CAM + + return const * gasdiffus * sumghq + + +# --------------------------------------------------------------------------- +# rename A1 — modal_aero_rename_no_acc_crs_sub (modal_aero_rename.F90:243-624) +# --------------------------------------------------------------------------- + +_FRELAX = 27.0 +_DRYVOL_SMALLEST = 1.0e-25 + + +def _rename_no_acc_crs_cam(q, dqdt, deltat, tables: _CamTables): + """CAM's default rename (A1), interstitial half, single pair. + + Adds the aitken → accum renaming tendencies onto ``dqdt`` and returns + it. ``q`` is the PRE-growth state; the incoming ``dqdt`` carries the + continuous-growth (condensation + aging) tendencies, exactly as the + Fortran receives them. ``dqdt_other`` and the cloud-borne half are + identically zero in the box scope and not carried. + + The Fortran's per-(i,k) early ``cycle``s become ``where`` masks: a + cell that fails a guard contributes an exact 0.0 tendency. + """ + topo = tables.topology + mf, mt = tables.mode_aitken, tables.mode_accum + alnsg_f = float(tables.alnsg[mf]) + alnsg_t = float(tables.alnsg[mt]) + dgnum_f = topo.dgnum_amode[mf] + + deltatinv = 1.0 / (deltat * (1.0 + 1.0e-15)) + xferfrac_max = 1.0 - 10.0 * float(jnp.finfo(jnp.float64).eps) + + factoraa = (np.pi / 6.0) * np.exp(4.5 * alnsg_f ** 2) + factoryy = np.sqrt(0.5) / alnsg_f + v2nlorlx = topo.voltonumblo_amode[mf] * _FRELAX + v2nhirlx = topo.voltonumbhi_amode[mf] / _FRELAX + dum3alnsg2 = 3.0 * alnsg_f ** 2 + dp_cut = np.sqrt( + topo.dgnum_amode[mf] * np.exp(1.5 * alnsg_f ** 2) + * topo.dgnum_amode[mt] * np.exp(1.5 * alnsg_t ** 2)) + lndp_cut = np.log(dp_cut) + dp_belowcut = 0.99 * dp_cut + + # Dry volume of the "from" mode and its growth increment, from ALL of + # the mode's species (dqdt_other = 0 in scope). + dryvol_t_old = jnp.zeros(q.shape[:-1], dtype=q.dtype) + dryvol_t_del = jnp.zeros(q.shape[:-1], dtype=q.dtype) + for lw, m2v in tables.rename_frm_slots: + dryvol_t_old = dryvol_t_old + m2v * jnp.maximum(0.0, q[..., lw]) + dryvol_t_del = dryvol_t_del + (m2v * deltat) * dqdt[..., lw] + dryvol_t_new = dryvol_t_old + dryvol_t_del + dryvol_t_oldbnd = jnp.maximum(dryvol_t_old, _DRYVOL_SMALLEST) + + ok = dryvol_t_new > _DRYVOL_SMALLEST + ok = ok & (dryvol_t_del > 1.0e-6 * dryvol_t_oldbnd) + + num_t_old = jnp.maximum(0.0, q[..., tables.num_ptr[mf]]) + num_t_oldbnd = jnp.minimum(dryvol_t_oldbnd * v2nlorlx, num_t_old) + num_t_oldbnd = jnp.maximum(dryvol_t_oldbnd * v2nhirlx, num_t_oldbnd) + + dgn_t_new = (dryvol_t_new / (num_t_oldbnd * factoraa)) ** (1.0 / 3.0) + ok = ok & (dgn_t_new > dgnum_f) + + from jax.scipy.special import erfc + + lndgn_new = jnp.log(dgn_t_new) + lndgv_new = lndgn_new + dum3alnsg2 + tailfr_numnew = 0.5 * erfc((lndp_cut - lndgn_new) * factoryy) + tailfr_volnew = 0.5 * erfc((lndp_cut - lndgv_new) * factoryy) + + dgn_t_old = (dryvol_t_oldbnd / (num_t_oldbnd * factoraa)) ** (1.0 / 3.0) + dgn_t_old = jnp.where(dgn_t_new >= dp_cut, + jnp.minimum(dgn_t_old, dp_belowcut), dgn_t_old) + lndgn_old = jnp.log(dgn_t_old) + lndgv_old = lndgn_old + dum3alnsg2 + tailfr_numold = 0.5 * erfc((lndp_cut - lndgn_old) * factoryy) + tailfr_volold = 0.5 * erfc((lndp_cut - lndgv_old) * factoryy) + + dum = tailfr_volnew * dryvol_t_new - tailfr_volold * dryvol_t_old + ok = ok & (dum > 0.0) + + safe_new = jnp.where(ok, dryvol_t_new, 1.0) + xferfrac_vol = jnp.minimum(dum, safe_new) / safe_new + xferfrac_vol = jnp.minimum(xferfrac_vol, xferfrac_max) + xferfrac_num = tailfr_numnew - tailfr_numold + xferfrac_num = jnp.maximum(0.0, jnp.minimum(xferfrac_num, xferfrac_vol)) + xferfrac_vol = jnp.where(ok, xferfrac_vol, 0.0) + xferfrac_num = jnp.where(ok, xferfrac_num, 0.0) + + for iq, (lf, lt) in enumerate(tables.rename_pairs): + xfercoef = (xferfrac_num if iq == 0 else xferfrac_vol) * deltatinv + xfertend = xfercoef * jnp.maximum( + 0.0, q[..., lf] + dqdt[..., lf] * deltat) + dqdt = dqdt.at[..., lf].add(-xfertend) + if lt >= 0: + dqdt = dqdt.at[..., lt].add(xfertend) + return dqdt + + +# --------------------------------------------------------------------------- +# gasaerexch — modal_aero_gasaerexch_sub, SO4-only +# --------------------------------------------------------------------------- + +def modal_aero_gasaerexch_cam(q, t, pmid, deltat, dgncur_a, dgncur_awet, + *, topology=None, sulfeq=None): + """One gasaerexch call on the gas window — CAM's SO4-only chain. + + Port of ``modal_aero_gasaerexch_sub`` (modal_aero_gasaerexch.F90), + reduced exactly to the SO4-only box scope (module docstring): + + 1. per-mode uptake rates (:func:`gas_aer_uptkrates_cam`); + 2. H2SO4 condensation — irreversible ``fgain``-split when ``sulfeq`` + is None (tropospheric), or the reversible sulfeq-limited solve + (stratospheric; ``k <= troplev`` everywhere in the box); + 3. the legacy primary-carbon aging block at 8.0 monolayers + (:719-806) — this-step condensed shell only; + 4. rename A1 (aitken → accum), fed the accumulated ``dqdt``; + 5. ``q += dqdt * deltat``. + + Parameters + ---------- + q : (..., gas_pcnst) — VOLUME mixing ratios (mol/mol, #/kmol-air). + t, pmid : (...,); deltat : scalar (s). + dgncur_a, dgncur_awet : (..., nmodes) — dry / wet mode diameters (m). + topology : static ``Topology`` (None → active topology). + sulfeq : None for the tropospheric path, else (..., nmodes) + equilibrium H2SO4 over each mode (mol/mol) from + :func:`mam4_jax.physics.strat_sulfate.calc_h2so4_equilib_mixrat`. + + Returns the updated ``q``. + """ + tb = _cam_tables(topology) + deltatxx = deltat * (1.0 + 1.0e-15) + + qnum = q[..., tb.num_ptr] # (..., nmodes) + uptkrate = gas_aer_uptkrates_cam(qnum, t, pmid, dgncur_awet, tb.sigmag) + + active = jnp.asarray(tb.ido_so4a > 0) + uptk = jnp.where(active, uptkrate, 0.0) + sum_uprt_so4 = jnp.sum(uptk, axis=-1) + + qgas = q[..., tb.l_h2so4] + + if sulfeq is None: + # Tropospheric: irreversible uptake, fgain split (:492-575). + safe_sum = jnp.where(sum_uprt_so4 > 0.0, sum_uprt_so4, 1.0) + fgain = jnp.where(sum_uprt_so4[..., None] > 0.0, + uptk / safe_sum[..., None], 0.0) + avg_uprt = -jnp.expm1(-deltatxx * sum_uprt_so4) / deltatxx + sum_dqdt_so4 = qgas * avg_uprt + dqdt_so4 = fgain * sum_dqdt_so4[..., None] # (..., nmodes) + sum_dqdt_out = sum_dqdt_so4 + else: + # Stratospheric: reversible, sulfeq-limited (:523-566). + qaer_so4 = jnp.stack( + [q[..., tb.lptr_so4[m]] if tb.lptr_so4[m] >= 0 + else jnp.zeros_like(qgas) + for m in range(tb.topology.nmodes)], axis=-1) + dqdt_so4, sum_dqdt_out = h2so4_reversible_uptake( + qgas, qaer_so4, uptkrate, sulfeq, deltat, + jnp.asarray(tb.ido_so4a)) + + # Assemble dqdt on the window: so4 slots (ido == 1) and the gas. + dqdt = jnp.zeros_like(q) + for m in range(tb.topology.nmodes): + if tb.ido_so4a[m] == 1: + dqdt = dqdt.at[..., tb.lptr_so4[m]].set(dqdt_so4[..., m]) + dqdt = dqdt.at[..., tb.l_h2so4].set(-sum_dqdt_out) + + # Legacy primary-carbon aging (:719-806). SO4-only: the shell is this + # step's condensed so4 on the pcarbon mode; nh4/soa terms absent. + if tb.mode_pcarbon >= 0 and tb.ido_so4a[tb.mode_pcarbon] == 2: + mp = tb.mode_pcarbon + vol_shell = deltat * dqdt_so4[..., mp] * tb.fac_m2v_so4 + vol_core = jnp.zeros_like(vol_shell) + for s, lw in enumerate(tb.lmass[mp]): + vol_core = vol_core + q[..., lw] * tb.fac_m2v_pcarbon[s] + tmp1 = vol_shell * dgncur_a[..., mp] * tb.fac_volsfc_pcarbon + tmp2 = jnp.maximum(6.0 * _DR_SO4_MONOLAYERS_PCAGE * vol_core, 0.0) + xferfrac_max = 1.0 - 10.0 * float(jnp.finfo(jnp.float64).eps) + saturated = tmp1 >= tmp2 + safe_tmp2 = jnp.where(saturated, 1.0, tmp2) + xferfrac = jnp.where(saturated, xferfrac_max, + jnp.minimum(tmp1 / safe_tmp2, xferfrac_max)) + fire = xferfrac > 0.0 + rate = jnp.where(fire, xferfrac, 0.0) / deltat + for lf, lt in tb.pcage_pairs: + xferrate = rate * q[..., lf] + dqdt = dqdt.at[..., lf].add(-xferrate) + if lt >= 0: + dqdt = dqdt.at[..., lt].add(xferrate) + # Condensed-on-pcarbon so4 lands on accum's so4 slot — but ONLY + # when the aging fires (:770): with xferfrac == 0 CAM drops it. + if tb.ido_so4a[tb.mode_accum] > 0: + dqdt = dqdt.at[..., tb.lptr_so4[tb.mode_accum]].add( + jnp.where(fire, dqdt_so4[..., mp], 0.0)) + + # Rename A1 (aitken -> accum), then apply everything (:806-838). + dqdt = _rename_no_acc_crs_cam(q, dqdt, deltat, tb) + return q + dqdt * deltat diff --git a/tests/reference/cam_gasaerexch/mam4.json b/tests/reference/cam_gasaerexch/mam4.json new file mode 100644 index 0000000..a123e63 --- /dev/null +++ b/tests/reference/cam_gasaerexch/mam4.json @@ -0,0 +1,202 @@ +{ +"comment": "GENERATED by tools/capture_gasaerexch -- do not hand-edit.", +"mam5": false, +"gas_pcnst": 26, +"nmodes": 4, +"deltat": 9.0000000000000000E+02, +"case_columns": ["t_K","pmid_Pa","sulfeq_kind","dgn_scale","pcore","qgas"], +"cases": [ +{ +"case": [ 2.7300000000000000E+02, 1.0000000000000000E+05,0, 1.0000000000000000E+00, 0.0000000000000000E+00, 1.0000000000000000E-13], 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+Reference: ``tests/reference/cam_gasaerexch/{mam4,mam5}.json``, captured by +``mam-box-fortran/tools/capture_gasaerexch`` calling the REAL +``modal_aero_gasaerexch_sub`` (cam6_4_187) with prescribed diameters — no +calcsize/wateruptake in the loop, so this isolates exactly what the port +implements: uptake rates → condensation (irreversible tropospheric AND +reversible sulfeq-limited) → the legacy 8-monolayer pcarbon aging → rename +A1 → tendency application. + +The 24-case grid per topology crosses: sulfeq kind (trop / condensing strat +/ evaporating strat) × aitken diameter scale (rename off / firing) × +pcarbon core (saturated aging / fractional aging) × H2SO4 amount. Because +the capture runs the FULL Fortran subroutine — soaexch and nh4 handling +included — parity here also confirms assumption A13 (zero SOA gas + zero +SOA aerosol is a fixed point of soaexch), not just the SO4 arithmetic. +""" +from __future__ import annotations + +import json +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +from mam4_jax.coupling.cam_driver import ( + gas_aer_uptkrates_cam, + modal_aero_gasaerexch_cam, +) + +REF_DIR = Path(__file__).resolve().parent / "reference" / "cam_gasaerexch" + + +def _load(tag): + with open(REF_DIR / f"{tag}.json") as f: + return json.load(f) + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_gasaerexch_matches_fortran(tag, topo) -> None: + """Every case, every tracer: rtol 5e-13, with a PER-SLOT atol of + 1e-13 x that tracer's own initial magnitude. + + The per-slot atol is not tolerance inflation — it defines what is + comparable at all. The post-aging pcarbon number is a pure + cancellation sliver, ``q*(1 - xferfrac_max) ~ q*10eps``: the + reference binary (gfortran -O2 on arm64, -ffp-contract=fast) + FMA-contracts ``q + dqdt*deltat`` into a single rounding, and on a + 10eps sliver that final-ulp difference is ~0.5% RELATIVE while being + ~1e-15 of the tracer itself. Verified exactly: reproducing the + two-rounding chain gives the JAX value bit-for-bit, and the + correctly-rounded FMA gives the Fortran value bit-for-bit. Every + quantity that is not a cancellation remnant of its own input passes + the plain 5e-13 relative bar (atol 0 for slots that start at 0 — + transfer DESTINATIONS are compared strictly). + """ + d = _load(tag) + assert d["nmodes"] == topo.nmodes + deltat = d["deltat"] + for i, c in enumerate(d["cases"]): + t, pmid, kind, _scale, _pcore, _qgas = c["case"] + sulfeq = (None if kind == 0 + else jnp.asarray(c["sulfeq"])) + q_out = modal_aero_gasaerexch_cam( + jnp.asarray(c["q_in"]), jnp.asarray(t), jnp.asarray(pmid), + deltat, jnp.asarray(c["dgncur_a"]), + jnp.asarray(c["dgncur_awet"]), + topology=topo, sulfeq=sulfeq) + ref = np.asarray(c["q_out"]) + got = np.asarray(q_out) + atol = 1e-13 * np.abs(np.asarray(c["q_in"])) + # assert_allclose cannot format an array atol; same criterion by hand. + err = np.abs(got - ref) + bound = atol + 5e-13 * np.abs(ref) + bad = np.where(err > bound)[0] + assert bad.size == 0, ( + f"{tag} case {i} (sulfeq_kind={kind}) diverged at slots " + f"{bad.tolist()}: got {got[bad]}, ref {ref[bad]}") + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_case_grid_genuinely_covers_the_branches(tag, topo) -> None: + """The reference must exercise what it claims: rename firing (aitken + number decreasing), aging firing (pcarbon number decreasing), and + strat evaporation (so4 mass decreasing) each appear somewhere in the + grid — otherwise the parity above proves less than advertised.""" + d = _load(tag) + p = __import__("mam4_jax.core.cam_params", fromlist=["CAM_PARAMS"]) + params = p.CAM_PARAMS[topo.name] + off = params["loffset"] + names = params["cnst_names"] + n_ait = topo.numptr_amode[topo.mode_index("aitken")] - off + n_pca = topo.numptr_amode[topo.mode_index("primary_carbon")] - off + i_so4a1 = names.index("so4_a1") + rename_fired = aging_fired = evaporated = False + for c in d["cases"]: + dq = np.asarray(c["q_out"]) - np.asarray(c["q_in"]) + if dq[n_ait] < 0: + rename_fired = True + if dq[n_pca] < 0: + aging_fired = True + if c["case"][2] == 2 and dq[i_so4a1] < 0: + evaporated = True + assert rename_fired, "no case fired rename" + assert aging_fired, "no case fired pcarbon aging" + assert evaporated, "no strat case evaporated so4" + + +def test_uptkrates_positive_and_size_ordered() -> None: + """Sanity on the third-variant uptake rates: positive, and at equal + number a larger mode takes up more gas (rate grows with diameter in + the continuum-corrected kernel).""" + qnum = jnp.full((4,), 1.0e9 * 28.966) + dg = jnp.asarray([1.1e-7, 2.6e-8, 2.0e-6, 5.0e-8]) * 1.2 + up = gas_aer_uptkrates_cam(qnum, 273.0, 1.0e5, dg, + CAM_MAM4.sigmag_amode) + up = np.asarray(up) + assert np.all(up > 0) + assert up[2] > up[0] > up[3] > up[1] From cc91349a49487c9aae49fe650773d44f89265aa2 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 16:52:43 -0700 Subject: [PATCH 14/19] =?UTF-8?q?feat(cam):=20port=20modal=5Faero=5Fnewnuc?= =?UTF-8?q?=5Fsub's=20wrapper=20=E2=80=94=20plan=20025=20G2?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The nucleation leafs are the already-validated ports (0-diff CAM vs E3SM); this adds what the CAM WRAPPER owns: - the step-average H2SO4 reconstruction from del_h2so4_gasprod / del_h2so4_aeruptk (pre-uptake gas, log-ratio uptake rate clamped at 20 with the q3-floor clamp, production-during-decay closed form); - relative humidity through CAM's GENERIC qsat — the mixed-phase LOOKUP TABLE (estblf: 250 one-kelvin entries, Goff-Gratch water above tmelt, Goff-Gratch ice below tmelt-20K, linear blend between), ported as physics/cam_saturation.py. This is NOT the direct over-water qsat_water the Tabazadeh cluster uses: at 232 K they differ by the full water-vs-ice SVP ratio, so using the wrong one would silently shift every cold-case nucleation rate; - the 4e-16 cutoffs on current AND average H2SO4, the 100 #/kmol/s rate floor, aitken size constraints, tendency application (cld = 0 in scope so the (1-cldx) weights are 1); - mer07_veh02_nuc_mosaic_1box gains an optional mw_so4a_host argument (the Fortran passes it as an argument for the same reason): None resolves to data.MW_SO4A_HOST as before — E3SM path bit-unchanged — and the CAM driver passes its topology's 115.10734. Validation: tools/capture_newnuc (sibling repo), 96 cases x both topologies crossing warm/cold (the table's ice branch), in-PBL vs free troposphere, cutoff-grazing to strongly nucleating H2SO4, production and prior-uptake on/off, two humidities. Worst rel-err 2.0e-11 — the ~1-ulp form differences (expm1 vs exp()-1, table interpolation) amplified through the ~10th-power H2SO4/RH sensitivity of the nucleation rate; gated at 1e-10. Sulfur closure (so4_ait gain == H2SO4 loss) exact per case; both cutoff directions exercised. --- docs/plans/025-cam-driver.md | 2 +- mam4_jax/coupling/cam_driver.py | 126 +++++++ mam4_jax/physics/cam_saturation.py | 98 ++++++ mam4_jax/physics/newnuc.py | 15 +- tests/reference/cam_newnuc/mam4.json | 489 +++++++++++++++++++++++++++ tests/reference/cam_newnuc/mam5.json | 489 +++++++++++++++++++++++++++ tests/test_cam_newnuc.py | 85 +++++ 7 files changed, 1300 insertions(+), 4 deletions(-) create mode 100644 mam4_jax/physics/cam_saturation.py create mode 100644 tests/reference/cam_newnuc/mam4.json create mode 100644 tests/reference/cam_newnuc/mam5.json create mode 100644 tests/test_cam_newnuc.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index faeb6c7..4667c91 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -316,7 +316,7 @@ step within ~1 % of the converged answer on the reference scenario). | --- | --- | --- | | **G0** ✅ | Extend `mam-box-fortran/tools/dump_tables` to emit per-slot `SPECMW_AMODE`, the gas-window `ADV_MASS`, `CNST_NAMES`, `MWDRY`; regenerate both topologies; land the values as `mam4_jax/core/cam_params.py` (generated, sha-stamped) | **Done.** `tests/test_cam_params.py`: alignment, every pointer resolving to the right tracer NAME, plan 024 §3 census values, mechanism gas MWs | | **G1** ✅ | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-A1 call, tendency application. All topology-threaded (`Topology` argument; tables cached per name) | **Done.** `tools/capture_gasaerexch` (24 branch-pinning cases × both topologies, real `modal_aero_gasaerexch_sub`, prescribed diameters): worst rel-err **1.1e-15** on every quantity that is not a cancellation sliver of its own input. The post-aging pcarbon number (a `q·10ε` remnant) differs up to ~5% *of the sliver* (~1e-15 of the tracer): the reference binary FMA-contracts `q + dqdt·Δt` (gfortran `-O2`, arm64 `-ffp-contract=fast`) — verified bit-for-bit by reproducing both chains — so the bar is rtol 5e-13 + per-slot atol `1e-13·q_in`. Parity over the FULL Fortran subroutine also confirms **A13** (zero SOA is a soaexch fixed point) empirically | -| **G2** | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics) | `tools/capture_newnuc`; parity + the h2so4-budget invariants | +| **G2** ✅ | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics; `mw_so4a_host` threaded into the dispatcher as an optional arg exactly as the Fortran passes it — E3SM default untouched). Includes `physics/cam_saturation.py`: CAM's generic `qsat` is the mixed-phase TABLE (`estblf`, 250 entries, water/ice blend over 20 K) — NOT the direct over-water formula (~2× apart at 200 K) | **Done.** `tools/capture_newnuc` (96 cases × both topologies): worst rel-err **2.0e-11**, the ~1-ulp form differences (`expm1`, table interp) amplified by nucleation's ~10th-power H2SO4/RH sensitivity; gated 1e-10. Sulfur closure exact per case; cutoff/floor gates exercised both ways | | **G3** | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca + coag-side aging), reusing `getcoags_wrapper_f` | `tools/capture_coag`; parity across the mode-size grid | | **G4** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, sub-stepping control per A6) | driver smoke + conservation (totS) tests | | **G5** | End-to-end vs `mam-box-fortran` at a pinned tag: `cam_mam4` and `cam_mam5` (`nl_acc_crs=0`), trop + strat scenarios; pick the substep default empirically | acceptance bar proposed after measuring, ADR to record it | diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py index 785e549..5605a3c 100644 --- a/mam4_jax/coupling/cam_driver.py +++ b/mam4_jax/coupling/cam_driver.py @@ -465,3 +465,129 @@ def modal_aero_gasaerexch_cam(q, t, pmid, deltat, dgncur_a, dgncur_awet, # Rename A1 (aitken -> accum), then apply everything (:806-838). dqdt = _rename_no_acc_crs_cam(q, dqdt, deltat, tb) return q + dqdt * deltat + + +# --------------------------------------------------------------------------- +# newnuc — modal_aero_newnuc_sub (modal_aero_newnuc.F90:59-520) +# --------------------------------------------------------------------------- + +#: skip nucleation entirely below this H2SO4 vmr (newnuc.F90:30). +_QH2SO4_CUTOFF = 4.0e-16 + + +def modal_aero_newnuc_cam(q, t, pmid, deltat, qv, zm, pblh, + del_h2so4_gasprod, del_h2so4_aeruptk, + *, topology=None): + """One newnuc call on the gas window — CAM's wrapper, SO4-only. + + Port of ``modal_aero_newnuc_sub`` around the already-ported + ``mer07_veh02_nuc_mosaic_1box`` dispatcher (the leaf + parameterizations are 0-diff between CAM and E3SM; the WRAPPER is + CAM-specific). What the wrapper owns: + + * the reconstruction of the step-average H2SO4 from + ``del_h2so4_gasprod`` (gas-phase production over the step) and + ``del_h2so4_aeruptk`` (loss to condensation over the step, <= 0): + ``tmp_q2 = q3 + max(0, -aeruptk)`` is the pre-uptake gas, + ``tmpb = log(q2/q3)`` (clamped to 20, with q3 clamped up to + ``q2*exp(-20)``) gives the uptake rate, and the average follows the + production-during-decay closed form (:262-292); + * relative humidity through CAM's TABLE ``qsat`` + (:mod:`mam4_jax.physics.cam_saturation`) — mixed-phase, NOT the + direct over-water formula; + * the two H2SO4 cutoffs (4e-16 on current AND average), the + 100 #/kmol-air/s rate floor, and the grown-particle size + constraints against the aitken lo/hi single-particle masses; + * tendencies onto (H2SO4, so4_aitken, num_aitken). ``cld = 0`` in + the box scope, so the ``(1-cldx)`` weights are 1 and the + ``cld >= 0.99`` skip never fires; NH3 is absent. + + Every Fortran ``cycle`` becomes a mask; dispatcher inputs are + clamped to benign values on masked cells (double-where) so no dead + branch poisons reverse-mode. + + Returns the updated ``q``. + """ + from mam4_jax.physics.cam_saturation import qsat_cam + from mam4_jax.physics.newnuc import mer07_veh02_nuc_mosaic_1box + + tb = _cam_tables(topology) + topo = tb.topology + mait = tb.mode_aitken + lnum = int(tb.num_ptr[mait]) + lso4 = int(tb.lptr_so4[mait]) + mw_so4 = CAM_PARAMS[topo.name]["specmw_amode"][ + topo.specname_amode.index("so4")] + dens_so4 = topo.specdens_amode[topo.specname_amode.index("so4")] + + # Grown-particle dry-diameter window and single-particle masses. + dplom = float(np.exp(0.67 * np.log(topo.dgnumlo_amode[mait]) + + 0.33 * np.log(topo.dgnum_amode[mait]))) + dphim = topo.dgnumhi_amode[mait] + mass1p_aitlo = dens_so4 * np.pi / 6.0 * dplom ** 3 + mass1p_aithi = dens_so4 * np.pi / 6.0 * dphim ** 3 + + qh2so4_cur = q[..., tb.l_h2so4] + go = qh2so4_cur > _QH2SO4_CUTOFF + + # Step-average H2SO4 reconstruction (:262-292). + tmpa = jnp.maximum(0.0, del_h2so4_gasprod) + tmp_q3 = qh2so4_cur + tmp_q2 = tmp_q3 + jnp.maximum(0.0, -del_h2so4_aeruptk) + tmpc = tmp_q2 * np.exp(-20.0) + no_uptake = tmp_q2 <= tmp_q3 + clamped = (~no_uptake) & (tmp_q3 <= tmpc) + q3_eff = jnp.where(clamped, tmpc, tmp_q3) + safe_ratio = jnp.where(no_uptake | clamped, 1.0, tmp_q2 / + jnp.where(q3_eff > 0.0, q3_eff, 1.0)) + tmpb = jnp.where(no_uptake, 0.0, + jnp.where(clamped, 20.0, jnp.log(safe_ratio))) + tmp_uptkrate = tmpb / deltat + + small = tmpb <= 0.1 + safe_tmpb = jnp.where(small, 1.0, tmpb) + tmpc2 = tmpa / safe_tmpb + avg_big = (q3_eff - tmpc2) * (jnp.expm1(safe_tmpb) / safe_tmpb) + tmpc2 + avg_small = q3_eff * (1.0 + 0.5 * tmpb) - 0.5 * tmpa + qh2so4_avg = jnp.where(small, avg_small, avg_big) + go = go & (qh2so4_avg > _QH2SO4_CUTOFF) + + # RH via the TABLE qsat; cld = 0 so grid-average == clear-sky. + _es, qs = qsat_cam(t, pmid) + qvswtr = jnp.maximum(qs, 1.0e-20) + relhum = jnp.clip(qv / qvswtr, 0.0, 1.0) + relhumnn = jnp.clip(relhum, 0.01, 0.99) + + # Dispatcher, on benign inputs where masked. + safe_cur = jnp.where(go, qh2so4_cur, 1.0e-14) + safe_avg = jnp.where(go, qh2so4_avg, 1.0e-14) + (_isize, qnuma_del, qso4a_del, _qnh4a_del, _qh2so4_del, _qnh3_del, + _dens, _dncl) = mer07_veh02_nuc_mosaic_1box( + dtnuc=deltat, temp=t, rh=relhumnn, press=pmid, zm=zm, pblh=pblh, + qh2so4_cur=safe_cur, qh2so4_avg=safe_avg, + h2so4_uptkrate=tmp_uptkrate, + dplom_sect=dplom, dphim_sect=dphim, + newnuc_method_flagaa=11, mw_so4a_host=mw_so4) + + # (#/mol-air) -> (#/kmol-air); rates; SO4-only mass fraction = 1. + qnuma_del = jnp.where(go, qnuma_del, 0.0) * 1.0e3 + qso4a_del = jnp.where(go, qso4a_del, 0.0) + dndt = qnuma_del / deltat + tmpa_m = qso4a_del * mw_so4 + tmp_frso4 = jnp.maximum(tmpa_m, 1.0e-35) / jnp.maximum(tmpa_m, 1.0e-35) + dmdt = jnp.maximum(0.0, tmpa_m / deltat) + + # Rate floor (:404) then size constraints (:415-428). + live = dndt >= 1.0e2 + dndt = jnp.where(live, dndt, 0.0) + dmdt = jnp.where(live, dmdt, 0.0) + safe_dndt = jnp.where(live, dndt, 1.0) + mass1p = jnp.where(live, dmdt / safe_dndt, mass1p_aitlo) + dndt = jnp.where(mass1p < mass1p_aitlo, dmdt / mass1p_aitlo, dndt) + dmdt = jnp.where(mass1p > mass1p_aithi, dndt * mass1p_aithi, dmdt) + + dso4dt = dmdt * tmp_frso4 / mw_so4 + q = q.at[..., tb.l_h2so4].add(-dso4dt * deltat) + q = q.at[..., lso4].add(dso4dt * deltat) + q = q.at[..., lnum].add(dndt * deltat) + return q diff --git a/mam4_jax/physics/cam_saturation.py b/mam4_jax/physics/cam_saturation.py new file mode 100644 index 0000000..dea0186 --- /dev/null +++ b/mam4_jax/physics/cam_saturation.py @@ -0,0 +1,98 @@ +"""CAM's table-interpolated mixed-phase saturation — ``qsat`` / ``estblf``. + +The CESM3 ``wv_saturation`` module serves TWO different saturation answers: + +* ``qsat_water`` — direct Goff-Gratch over liquid water (already ported + privately by :mod:`mam4_jax.physics.strat_sulfate`, whose Tabazadeh + composition calls it); +* the generic ``qsat`` — a LOOKUP TABLE (``estbl``) built at init over + ``tmin = 127.16`` … ``tmax = 375.16`` K at 1 K spacing from + ``svp_trans``: Goff-Gratch over water above ``tmelt``, Goff-Gratch over + ice below ``tmelt - ttrice`` (ttrice = 20 K), and a linear water/ice + blend in between — then linearly interpolated in temperature + (``estblf``, wv_saturation.F90:378-393). + +CAM's ``modal_aero_newnuc_sub`` computes its relative humidity through the +GENERIC ``qsat`` (:246), so the CAM driver must reproduce the table, not +the direct formula: at stratospheric temperatures the two differ by the +full water-vs-ice SVP ratio (~2x at 200 K), and the table's 1 K linear +interpolation is itself a (small) part of the reference answer. + +The table is built once at import with numpy — the same 250 entries the +Fortran builds in ``wv_sat_init``, bit-for-bit (same formulas, same +constants, same order of operations per entry). +""" +from __future__ import annotations + +import jax.numpy as jnp +import numpy as np + +_TMIN = 127.16 +_TMAX = 375.16 +_TMELT = 273.15 # shr_const_tkfrz +_TTRICE = 20.00 # wv_saturation.F90:98 +_H2OTRIP = 273.16 # shr_const_tktrip +_TBOIL = 373.16 # wv_saturation.F90:87 +_EPSILO = 18.016 / 28.966 +_OMEPS = 1.0 - _EPSILO + + +def _svp_water_np(t): + """GoffGratch_svp_water (wv_sat_methods.F90:569-580), numpy scalar.""" + return 10.0 ** ( + -7.90298 * (_TBOIL / t - 1.0) + + 5.02808 * np.log10(_TBOIL / t) + - 1.3816e-7 * (10.0 ** (11.344 * (1.0 - t / _TBOIL)) - 1.0) + + 8.1328e-3 * (10.0 ** (-3.49149 * (_TBOIL / t - 1.0)) - 1.0) + + np.log10(1013.246) + ) * 100.0 + + +def _svp_ice_np(t): + """GoffGratch_svp_ice (wv_sat_methods.F90, 'good down to -100 C').""" + return 10.0 ** ( + -9.09718 * (_H2OTRIP / t - 1.0) + - 3.56654 * np.log10(_H2OTRIP / t) + + 0.876793 * (1.0 - t / _H2OTRIP) + + np.log10(6.1071) + ) * 100.0 + + +def _svp_trans_np(t): + """wv_sat_svp_trans: water above tmelt, ice below tmelt - ttrice, + linear blend between (weight = (tmelt - t)/ttrice).""" + es = _svp_water_np(t) if t >= (_TMELT - _TTRICE) else 0.0 + if t < _TMELT: + esice = _svp_ice_np(t) + weight = 1.0 if (_TMELT - t) > _TTRICE else (_TMELT - t) / _TTRICE + es = weight * esice + (1.0 - weight) * es + return es + + +#: The Fortran table: plenest = ceiling(tmax - tmin) + 2 = 250 entries at +#: ``tmin + (i - 1)`` K (wv_saturation.F90:235-246). +_PLENEST = int(np.ceil(_TMAX - _TMIN)) + 2 +_ESTBL = np.array([_svp_trans_np(_TMIN + float(i)) for i in range(_PLENEST)]) + + +def estblf_cam(t): + """Linear table interpolation of mixed-phase SVP (Pa) — + ``estblf`` (wv_saturation.F90:378-393).""" + t_tmp = jnp.maximum(jnp.minimum(t, _TMAX) - _TMIN, 0.0) + i = jnp.floor(t_tmp).astype(jnp.int32) # Fortran int() + 1, 0-based + weight = t_tmp - jnp.floor(t_tmp) # aint == floor for t_tmp >= 0 + tbl = jnp.asarray(_ESTBL) + return (1.0 - weight) * tbl[i] + weight * tbl[i + 1] + + +def qsat_cam(t, p): + """CAM's generic ``qsat`` (mixed-phase, table): returns ``(es, qs)``. + + ``qs = 1`` when ``p <= es`` (``wv_sat_svp_to_qsat``), and the returned + ``es`` is capped at ``p`` for consistency — both exactly as + ``qsat_line/vect`` do.""" + es = estblf_cam(t) + saturated = (p - es) <= 0.0 + safe_den = jnp.where(saturated, 1.0, p - _OMEPS * es) + qs = jnp.where(saturated, 1.0, _EPSILO * es / safe_den) + return jnp.minimum(es, p), qs diff --git a/mam4_jax/physics/newnuc.py b/mam4_jax/physics/newnuc.py index dcd3911..5e2c30b 100644 --- a/mam4_jax/physics/newnuc.py +++ b/mam4_jax/physics/newnuc.py @@ -244,7 +244,8 @@ def pbl_nuc_wang2008(so4vol, flagaa, def mer07_veh02_nuc_mosaic_1box(dtnuc, temp, rh, press, zm, pblh, qh2so4_cur, qh2so4_avg, h2so4_uptkrate, dplom_sect, dphim_sect, - newnuc_method_flagaa=11): + newnuc_method_flagaa=11, + mw_so4a_host=None): """Port of ``mer07_veh02_nuc_mosaic_1box`` (``modal_aero_newnuc.F90:598-1173``). Dispatcher that wraps the PR-F1 leaf parameterizations @@ -285,6 +286,12 @@ def mer07_veh02_nuc_mosaic_1box(dtnuc, temp, rh, press, zm, pblh, 1 in MAM4-MOM — Aitken-mode lo/hi from ``data.DGNUMLO_AMODE``). newnuc_method_flagaa : int Static (Python int). 11 = first-order PBL (Fortran default). + mw_so4a_host : float, optional + Molecular weight of sulfate aerosol in the HOST code (g/mol) — + the Fortran passes this as an argument for the same reason. + ``None`` (default) resolves to ``data.MW_SO4A_HOST`` (115.0, the + E3SM box value), leaving the E3SM path bit-unchanged; the CAM + driver passes its topology's 115.10734. Returns ------- @@ -306,6 +313,8 @@ def mer07_veh02_nuc_mosaic_1box(dtnuc, temp, rh, press, zm, pblh, Cluster nucleation rate (#/m³/s). """ # Local constants from Fortran scope. + if mw_so4a_host is None: + mw_so4a_host = data.MW_SO4A_HOST rgas_local = _RGAS_J_PER_K_PER_KMOL / 1.0e3 # J/K/mol (vs J/K/kmol) avogad = 6.02214e26 / 1.0e3 # 1/mol (vs 1/kmol) pi = jnp.pi @@ -372,7 +381,7 @@ def mer07_veh02_nuc_mosaic_1box(dtnuc, temp, rh, press, zm, pblh, voldry_clus = (jnp.maximum(cnum_h2so4, 1.0) * _MW_SO4A + cnum_nh3 * _MW_NH4A) / ( 1.0e3 * _DENS_SULFACID * avogad ) - voldry_clus = voldry_clus * (data.MW_SO4A_HOST / _MW_SO4A) + voldry_clus = voldry_clus * (mw_so4a_host / _MW_SO4A) dpdry_clus = (voldry_clus * 6.0 / pi) ** onethird isize_nuc = jnp.ones_like(jnp.asarray(so4vol_in), dtype=jnp.int32) @@ -394,7 +403,7 @@ def mer07_veh02_nuc_mosaic_1box(dtnuc, temp, rh, press, zm, pblh, dens_nh4so4a = jnp.full_like(rateloge, dens_part) mass_part = voldry_part * dens_part molenh4a_per_moleso4a = 0.0 - kgaero_per_moleso4a = 1.0e-3 * _MW_SULFACID * (data.MW_SO4A_HOST / _MW_SO4A) + kgaero_per_moleso4a = 1.0e-3 * _MW_SULFACID * (mw_so4a_host / _MW_SO4A) # Stage 8: wet volume fraction. tmpb_wvf = 1.0 + molenh4a_per_moleso4a * 17.0 / 98.0 diff --git a/tests/reference/cam_newnuc/mam4.json b/tests/reference/cam_newnuc/mam4.json new file mode 100644 index 0000000..df4d25b --- /dev/null +++ b/tests/reference/cam_newnuc/mam4.json @@ -0,0 +1,489 @@ +{ +"comment": "GENERATED by tools/capture_newnuc -- do not hand-edit.", +"mam5": false, +"gas_pcnst": 26, +"deltat": 9.0000000000000000E+02, +"case_columns": ["t_K","pmid_Pa","qv_kgkg","zm_m","pblh_m","qgas","gasprod","aeruptk"], +"cases": [ +{ +"case": [ 2.3200000000000000E+02, 5.0000000000000000E+03, 6.3058139677295863E-04, 5.0000000000000000E+02, 1.0000000000000000E+03, 5.0000000000000004E-16, 0.0000000000000000E+00, 0.0000000000000000E+00], +"q_in": [ 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 5.0000000000000004E-16, 0.0000000000000000E+00, 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prior-uptake on/off, and two humidities. + +Bar: rtol 1e-10. The leaf parameterizations are the already-validated +ports (0-diff CAM vs E3SM); what this wrapper adds — the step-average +H2SO4 reconstruction (log/exp chain, ``expm1`` vs the Fortran's +``exp()-1``) and the mixed-phase TABLE qsat — carries ~1-ulp form +differences that the nucleation rate amplifies through its ~10th-power +H2SO4 (and comparable RH) sensitivity: measured worst 2.0e-11 (mam4). +""" +from __future__ import annotations + +import json +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +from mam4_jax.coupling.cam_driver import modal_aero_newnuc_cam +from mam4_jax.physics.cam_saturation import qsat_cam + +REF_DIR = Path(__file__).resolve().parent / "reference" / "cam_newnuc" + + +def _load(tag): + with open(REF_DIR / f"{tag}.json") as f: + return json.load(f) + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_newnuc_matches_fortran(tag, topo) -> None: + d = _load(tag) + for i, c in enumerate(d["cases"]): + t, p, qv, zm, pblh, _qg, prod, uptk = c["case"] + out = modal_aero_newnuc_cam( + jnp.asarray(c["q_in"]), jnp.asarray(t), jnp.asarray(p), + d["deltat"], jnp.asarray(qv), jnp.asarray(zm), + jnp.asarray(pblh), jnp.asarray(prod), jnp.asarray(uptk), + topology=topo) + np.testing.assert_allclose( + np.asarray(out), np.asarray(c["q_out"]), rtol=1e-10, atol=0.0, + err_msg=f"{tag} case {i} diverged") + + +@pytest.mark.parametrize("tag", ["mam4", "mam5"]) +def test_grid_covers_the_gates(tag) -> None: + """The grid must contain BOTH nucleating and fully-gated cases (the + 4e-16 cutoffs / 100 #/kmol/s floor), or the cutoff logic is untested.""" + d = _load(tag) + fired = sum(1 for c in d["cases"] + if any(o != n for o, n in zip(c["q_out"], c["q_in"]))) + assert 0 < fired < len(d["cases"]), ( + f"{fired}/{len(d['cases'])} fired — gates not exercised") + + +def test_newnuc_conserves_sulfur_exactly() -> None: + """so4_ait gain == H2SO4 loss, case by case (both are mol/mol with + one S each; the wrapper moves mass between exactly these two).""" + d = _load("mam4") + p = __import__("mam4_jax.core.cam_params", fromlist=["CAM_PARAMS"]) + names = p.CAM_PARAMS["cam_mam4"]["cnst_names"] + lg, la = names.index("H2SO4"), names.index("so4_a2") + for c in d["cases"]: + dq = np.asarray(c["q_out"]) - np.asarray(c["q_in"]) + np.testing.assert_allclose(dq[la], -dq[lg], rtol=1e-12, atol=1e-30) + + +def test_table_qsat_differs_from_direct_water_below_freezing() -> None: + """The wrapper must use the mixed-phase TABLE qsat: at 232 K the + ice-blended SVP is materially below the over-water value (that ratio + is why the direct qsat_water would be the wrong reference here).""" + from mam4_jax.physics.strat_sulfate import _qsat_water_cam + t, p = 232.0, 5.0e3 + _es, qs_table = qsat_cam(jnp.asarray(t), jnp.asarray(p)) + qs_water = _qsat_water_cam(jnp.asarray(t), jnp.asarray(p)) + assert float(qs_table) < 0.75 * float(qs_water) From 5e6afa002f3c56accf9dd76f61ea10e12226a57d Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 17:01:19 -0700 Subject: [PATCH 15/19] =?UTF-8?q?feat(cam):=20port=20modal=5Faero=5Fcoag?= =?UTF-8?q?=5Fsub,=20pair=5Foption=203=20=E2=80=94=20plan=20025=20G3?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The getcoags kernel is byte-identical CAM-vs-E3SM and already ported; this adds coag_sub's ORCHESTRATION on the gas window: - three Whitby-coefficient pairs (ait->acc, pca->acc, ait->pca-effective-accum) via getcoags_wrapper_f; - sequential number solves, each consuming the PRIOR mode's time-average number: accum implicit self-coag, then pcarbon and aitken through the faithful three-branch closed form (|tmpc| < 0.01 exponential, |tmpa| < 0.001 self-dominated, general tmph form), all double-where guarded; - the combined aitken mass transfer: losses to accum AND pcarbon move in one step, all delivered to the ACCUM species (the pcarbon-destined share is deemed aged through), with that share x fac_m2v_aitage accumulating the aging shell volume — so4 at face value, soa at its equivalent-so4 hygroscopicity factor (spechygro_soa/spechygro_so4), ncl/dst contributing zero; - the coag-side legacy 8-monolayer aging fraction ('this duplicates the code in modal_aero_gasaerexch', and here it genuinely does); - pcarbon mass at direct-coag + aging (capped 1-10eps), then the aged number transfer pca->acc. Constant correction found by the capture: shr_const_rgas is the PRODUCT 6.02214e26 * 1.38065e-23 = 8314.467591 J/K/kmol. The rounded 8.31446e3 shortcut is 9.1e-7 relative off, and the implicit coagulation number solves amplified that to ~2e-6 — the largest error in the whole CAM chain until fixed. cam_driver now computes the constant exactly as shr_const_mod does; gasaerexch parity also improved (1.04e-15 worst). Validation: tools/capture_coag (sibling repo), 32 cases x both topologies — number loadings pushing all three closed-form branches, saturated (zero-core) and fractional aging, aitken diameter x2.5, warm/high-p and cold/low-p. Worst non-sliver rel-err 6e-16 (machine epsilon); same per-slot sliver rule as G1 (the FMA-contracted reference remnants). Invariants: per-species cross-mode mass conservation, strict aitken number loss, gases untouched, and the pair-less modes (coarse, MAM5's coarse_strat) bit-identical through the call. Full suite green (259). --- docs/plans/025-cam-driver.md | 2 +- mam4_jax/coupling/cam_driver.py | 202 +++++++++++++++++++++- tests/reference/cam_coag/mam4.json | 266 +++++++++++++++++++++++++++++ tests/reference/cam_coag/mam5.json | 266 +++++++++++++++++++++++++++++ tests/test_cam_coag.py | 107 ++++++++++++ 5 files changed, 837 insertions(+), 6 deletions(-) create mode 100644 tests/reference/cam_coag/mam4.json create mode 100644 tests/reference/cam_coag/mam5.json create mode 100644 tests/test_cam_coag.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 4667c91..1bc2672 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -317,7 +317,7 @@ step within ~1 % of the converged answer on the reference scenario). | **G0** ✅ | Extend `mam-box-fortran/tools/dump_tables` to emit per-slot `SPECMW_AMODE`, the gas-window `ADV_MASS`, `CNST_NAMES`, `MWDRY`; regenerate both topologies; land the values as `mam4_jax/core/cam_params.py` (generated, sha-stamped) | **Done.** `tests/test_cam_params.py`: alignment, every pointer resolving to the right tracer NAME, plan 024 §3 census values, mechanism gas MWs | | **G1** ✅ | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-A1 call, tendency application. All topology-threaded (`Topology` argument; tables cached per name) | **Done.** `tools/capture_gasaerexch` (24 branch-pinning cases × both topologies, real `modal_aero_gasaerexch_sub`, prescribed diameters): worst rel-err **1.1e-15** on every quantity that is not a cancellation sliver of its own input. The post-aging pcarbon number (a `q·10ε` remnant) differs up to ~5% *of the sliver* (~1e-15 of the tracer): the reference binary FMA-contracts `q + dqdt·Δt` (gfortran `-O2`, arm64 `-ffp-contract=fast`) — verified bit-for-bit by reproducing both chains — so the bar is rtol 5e-13 + per-slot atol `1e-13·q_in`. Parity over the FULL Fortran subroutine also confirms **A13** (zero SOA is a soaexch fixed point) empirically | | **G2** ✅ | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics; `mw_so4a_host` threaded into the dispatcher as an optional arg exactly as the Fortran passes it — E3SM default untouched). Includes `physics/cam_saturation.py`: CAM's generic `qsat` is the mixed-phase TABLE (`estblf`, 250 entries, water/ice blend over 20 K) — NOT the direct over-water formula (~2× apart at 200 K) | **Done.** `tools/capture_newnuc` (96 cases × both topologies): worst rel-err **2.0e-11**, the ~1-ulp form differences (`expm1`, table interp) amplified by nucleation's ~10th-power H2SO4/RH sensitivity; gated 1e-10. Sulfur closure exact per case; cutoff/floor gates exercised both ways | -| **G3** | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca + coag-side aging), reusing `getcoags_wrapper_f` | `tools/capture_coag`; parity across the mode-size grid | +| **G3** ✅ | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca-effective-accum + coag-side 8-monolayer aging), reusing `getcoags_wrapper_f` | **Done.** `tools/capture_coag` (32 cases × both topologies, all three number-solve branches, saturated + fractional aging): worst non-sliver rel-err **6e-16**. Found en route: `shr_const_rgas` is the PRODUCT `6.02214e26·1.38065e-23 = 8314.467591` — the rounded `8314.46` was 9.1e-7 off and the implicit number solves amplified it to ~2e-6. Conservation/monotonicity/untouched-mode (coarse, coarse_strat) invariants asserted | | **G4** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, sub-stepping control per A6) | driver smoke + conservation (totS) tests | | **G5** | End-to-end vs `mam-box-fortran` at a pinned tag: `cam_mam4` and `cam_mam5` (`nl_acc_crs=0`), trop + strat scenarios; pick the substep default empirically | acceptance bar proposed after measuring, ADR to record it | diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py index 5605a3c..7ee8305 100644 --- a/mam4_jax/coupling/cam_driver.py +++ b/mam4_jax/coupling/cam_driver.py @@ -62,14 +62,17 @@ __all__ = [ "gas_aer_uptkrates_cam", + "modal_aero_coag_cam", "modal_aero_gasaerexch_cam", + "modal_aero_newnuc_cam", ] -# CAM physconst rair = shr_const_rgas / shr_const_mwdair (J/K/kg). Spelled -# from the shr constants so this module is auditable against the CAM tree -# it ports (identical to core.constants.RDAIR). -_RGAS_UNIV = 8.31446e3 # J/K/kmol (shr_const_rgas) -_MWDAIR = 28.966 # kg/kmol (shr_const_mwdair) +# CAM physconst constants, spelled EXACTLY as shr_const_mod computes them: +# SHR_CONST_RGAS = AVOGAD * BOLTZ = 8314.467591 J/K/kmol — NOT the rounded +# 8.31446e3 (that shortcut is 9.1e-7 relative off, which the implicit +# coagulation number solves amplify to ~2e-6; found by capture parity). +_RGAS_UNIV = 6.02214e26 * 1.38065e-23 # J/K/kmol (shr_const_rgas) +_MWDAIR = 28.966 # kg/kmol (shr_const_mwdair) _RAIR = _RGAS_UNIV / _MWDAIR #: gasaerexch's own aging threshold (modal_aero_gasaerexch.F90:37-44): @@ -190,6 +193,47 @@ def __init__(self, topology: Topology): for s in range(topology.nspec_amode[mf]) ] + # Coagulation pair species lists (coag_init:800-870, name-matched + # against the EFFECTIVE destination = accum for all three pairs). + # Pair 3 (ait->pca, effective accum) carries the same (from, to) + # species list as pair 1, so only two lists are needed; what pair + # 3 adds is fac_m2v_aitage (init:906-955): so4 at face value, soa + # scaled by its equivalent-so4 hygroscopicity factor + # (spechygro_soa / spechygro_so4, gasaerexch_init:1861), every + # other species contributing ZERO shell volume. + def _match(mfrm, mtoo): + pairs = [] + for s_ in range(topology.nspec_amode[mfrm]): + lf_ = topology.lmassptr_amode[mfrm][s_] - off + pre = names[lf_].rsplit("_", 1)[0] + lt_ = -1 + for s2_ in range(topology.nspec_amode[mtoo]): + cand_ = topology.lmassptr_amode[mtoo][s2_] - off + if names[cand_].rsplit("_", 1)[0] == pre: + lt_ = cand_ + break + pairs.append((lf_, lt_)) + return pairs + + self.coag_ait_pairs = _match(self.mode_aitken, self.mode_accum) + self.coag_pca_pairs = _match(self.mode_pcarbon, self.mode_accum) \ + if self.mode_pcarbon >= 0 else [] + so4_t = topology.specname_amode.index("so4") + soa_t = (topology.specname_amode.index("soa") + if "soa" in topology.specname_amode else -1) + hygro = topology.spechygro_amode + self.fac_m2v_aitage = [] + for s_ in range(topology.nspec_amode[self.mode_aitken]): + t_ = topology.lspectype_amode[self.mode_aitken][s_] + if t_ == so4_t: + self.fac_m2v_aitage.append(self.fac_m2v[self.mode_aitken][s_]) + elif t_ == soa_t: + self.fac_m2v_aitage.append( + (hygro[soa_t] / hygro[so4_t]) + * self.fac_m2v[self.mode_aitken][s_]) + else: + self.fac_m2v_aitage.append(0.0) + @functools.lru_cache(maxsize=8) def _cam_tables_by_name(name: str) -> _CamTables: @@ -591,3 +635,151 @@ def modal_aero_newnuc_cam(q, t, pmid, deltat, qv, zm, pblh, q = q.at[..., lso4].add(dso4dt * deltat) q = q.at[..., lnum].add(dndt * deltat) return q + + +# --------------------------------------------------------------------------- +# coag — modal_aero_coag_sub, pair_option_acoag == 3 +# (modal_aero_coag.F90:73-709; init tables :714-990) +# --------------------------------------------------------------------------- + +def _coag_number_new(tmpn, tmpa, tmpb): + """The three-branch closed form for a mode's number after ``deltat`` + of intermodal (rate ``tmpa/deltat``) plus self (coefficient + ``tmpb/deltat``) coagulation loss (modal_aero_coag.F90:459-471, + faithful branch thresholds |tmpc| < 0.01, |tmpa| < 0.001). + + Every branch is evaluated on guarded operands (double-where) so no + dead branch poisons reverse-mode. + """ + tmpc = tmpa + tmpb * tmpn + b_small_c = jnp.abs(tmpc) < 0.01 + b_small_a = jnp.abs(tmpa) < 0.001 + + n_small_c = tmpn * jnp.exp(-tmpc) + n_small_a = jnp.exp(-tmpa) * tmpn / (1.0 + tmpb * tmpn) + + safe_tmpc = jnp.where(jnp.abs(tmpc) > 0.0, tmpc, 1.0) + tmpf = tmpb * tmpn / safe_tmpc + tmpg = jnp.exp(-tmpa) + den = 1.0 - tmpg * tmpf + safe_den = jnp.where(jnp.abs(den) > 0.0, den, 1.0) + tmph = tmpg * (1.0 - tmpf) / safe_den + n_general = tmpn * jnp.maximum(0.0, jnp.minimum(1.0, tmph)) + + return jnp.where(b_small_c, n_small_c, + jnp.where(b_small_a, n_small_a, n_general)) + + +def modal_aero_coag_cam(q, t, pmid, deltat, dgncur_a, dgncur_awet, + wetdens_a, *, topology=None): + """One coag call on the gas window — CAM's ``pair_option_acoag = 3``. + + Port of ``modal_aero_coag_sub``: three pairs (aitken→accum, + pcarbon→accum, aitken→pcarbon-effective-accum) with Whitby fast + coefficients from the byte-identical (and already-ported) + ``getcoags_wrapper_f``, then: + + 1. number: accum self-coag (``n/(1+Δt·βjj0·n)``), then pcarbon and + aitken via the three-branch closed form + (:func:`_coag_number_new`), each consuming the PRIOR mode's + time-average number — sequencing is load-bearing; + 2. aitken mass: one transfer at the COMBINED loss + ``βij3(ait,acc)·n̄acc + βij3(ait,pca)·n̄pca``, all of it delivered + to the ACCUM species (the pcarbon-destined share is deemed aged + through); that share × ``fac_m2v_aitage`` accumulates the aging + SHELL volume (so4 at face value, soa at its equivalent-so4 + hygroscopicity factor, ncl/dst contributing zero — init:906-955); + 3. the aging fraction from shell vs core against the same legacy + 8.0-monolayer criterion as gasaerexch (the Fortran comment says + "this duplicates the code in modal_aero_gasaerexch"); + 4. pcarbon mass and number: direct coagulation PLUS the aging + fraction, capped at ``1 − 10ε``. + + ``nfreqcoag = 1`` (the box calls with the model step, so the + every-3-hours skip logic reduces to "always run"); the ``dqdt`` + diagnostics are not carried (``q`` is updated in place in the + Fortran and returned here). + + Returns the updated ``q``. + """ + from mam4_jax.physics.coag import getcoags_wrapper_f + + tb = _cam_tables(topology) + topo = tb.topology + mait, macc, mpca = tb.mode_aitken, tb.mode_accum, tb.mode_pcarbon + xferfrac_max = 1.0 - 10.0 * float(jnp.finfo(jnp.float64).eps) + + aircon = pmid / (_RGAS_UNIV * t) # kmol-air/m3 + + def numbconc(m): + return jnp.maximum(0.0, q[..., tb.num_ptr[m]] * aircon) + + n_acc, n_ait, n_pca = numbconc(macc), numbconc(mait), numbconc(mpca) + + # Coefficients per pair. (frm, too) play getcoags' (aitken, accum) + # roles; only ij0/ij3/ii0/jj0 are consumed (as in the Fortran). + def betas(mf, mt): + return getcoags_wrapper_f( + t, pmid, + dgncur_awet[..., mf], dgncur_awet[..., mt], + topo.sigmag_amode[mf], topo.sigmag_amode[mt], + float(tb.alnsg[mf]), float(tb.alnsg[mt]), + wetdens_a[..., mf], wetdens_a[..., mt]) + + ij0_aa, _i2a, _j2a, ij3_aa, ii0_aa, _ii2a, jj0_aa, _jj2a = betas(mait, macc) + ij0_pa, _i2b, _j2b, ij3_pa, ii0_pa, _ii2b, jj0_pa, _jj2b = betas(mpca, macc) + ij0_ap, _i2c, _j2c, ij3_ap, ii0_ap, _ii2c, jj0_ap, _jj2c = betas(mait, mpca) + + # --- numbers (:443-500), sequential ------------------------------------ + new_acc = n_acc / (1.0 + deltat * jj0_aa * n_acc) + avg_acc = 0.5 * (new_acc + n_acc) + q = q.at[..., tb.num_ptr[macc]].set(new_acc / aircon) + + new_pca = _coag_number_new( + n_pca, deltat * ij0_pa * avg_acc, deltat * ii0_pa) + avg_pca = 0.5 * (new_pca + n_pca) + q = q.at[..., tb.num_ptr[mpca]].set(new_pca / aircon) + + new_ait = _coag_number_new( + n_ait, deltat * (ij0_aa * avg_acc + ij0_ap * avg_pca), + deltat * ii0_aa) + q = q.at[..., tb.num_ptr[mait]].set(new_ait / aircon) + + # --- aitken mass: combined ait->acc + ait->pca(->acc) (:504-527) ------- + dumloss = ij3_aa * avg_acc + ij3_ap * avg_pca + tmpa_frac = ij3_ap * avg_pca / jnp.maximum(dumloss, 1.0e-37) + xferfracvol = -jnp.expm1(-dumloss * deltat) + xferfracvol = jnp.clip(xferfracvol, 0.0, xferfrac_max) + vol_shell = jnp.zeros_like(dumloss) + for (lf, lt), m2v_age in zip(tb.coag_ait_pairs, tb.fac_m2v_aitage): + xferamt = q[..., lf] * xferfracvol + q = q.at[..., lf].add(-xferamt) + if lt >= 0: + q = q.at[..., lt].add(xferamt) + vol_shell = vol_shell + xferamt * tmpa_frac * m2v_age + + # --- aging fraction (:531-546), same criterion as gasaerexch ----------- + vol_core = jnp.zeros_like(vol_shell) + for s, lw in enumerate(tb.lmass[mpca]): + vol_core = vol_core + q[..., lw] * tb.fac_m2v_pcarbon[s] + tmp1 = vol_shell * dgncur_a[..., mpca] * tb.fac_volsfc_pcarbon + tmp2 = jnp.maximum(6.0 * _DR_SO4_MONOLAYERS_PCAGE * vol_core, 0.0) + saturated = tmp1 >= tmp2 + safe_tmp2 = jnp.where(saturated, 1.0, tmp2) + xferfrac_pcage = jnp.where( + saturated, xferfrac_max, + jnp.minimum(tmp1 / safe_tmp2, xferfrac_max)) + + # --- pcarbon mass + number: direct coag + aging (:550-580) ------------- + dumloss_p = ij3_pa * avg_acc + xferfracvol = -jnp.expm1(-dumloss_p * deltat) + xferfrac_pcage + xferfracvol = jnp.clip(xferfracvol, 0.0, xferfrac_max) + for lf, lt in tb.coag_pca_pairs: + xferamt = q[..., lf] * xferfracvol + q = q.at[..., lf].add(-xferamt) + if lt >= 0: + q = q.at[..., lt].add(xferamt) + xferamt = q[..., tb.num_ptr[mpca]] * xferfrac_pcage + q = q.at[..., tb.num_ptr[mpca]].add(-xferamt) + q = q.at[..., tb.num_ptr[macc]].add(xferamt) + return q diff --git a/tests/reference/cam_coag/mam4.json b/tests/reference/cam_coag/mam4.json new file mode 100644 index 0000000..72a82f2 --- /dev/null +++ b/tests/reference/cam_coag/mam4.json @@ -0,0 +1,266 @@ +{ +"comment": "GENERATED by tools/capture_coag -- do not hand-edit.", +"mam5": false, +"gas_pcnst": 26, +"nmodes": 4, +"deltat": 9.0000000000000000E+02, +"case_columns": ["t_K","pmid_Pa","inum","pcore","dgn_scale"], +"cases": [ +{ +"case": [ 2.7300000000000000E+02, 1.0000000000000000E+05,1, 0.0000000000000000E+00, 1.0000000000000000E+00], +"q_in": [ 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 8.6898000000000000E+12, 8.6898000000000000E+12, 8.6898000000000000E+12, 8.6898000000000000E+12, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 4.4082142293896193E-07, 3.3228886827256162E-09, 2.6495652768682904E-03, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00, 0.0000000000000000E+00], 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+(fractional aging); aitken diameter ×2.5; warm/high-p vs cold/low-p. + +The getcoags kernel itself is byte-identical CAM-vs-E3SM and validated +elsewhere; what this pins is coag_sub's ORCHESTRATION (sequential number +solves consuming the prior mode's time-average, the combined aitken mass +transfer whose pcarbon-destined share ages straight through to accum +while accumulating shell volume, the legacy 8-monolayer aging fraction, +and the pcarbon direct+aging transfer). + +Found by this capture: ``shr_const_rgas`` is the PRODUCT +``6.02214e26 * 1.38065e-23 = 8314.467591`` — the rounded ``8314.46`` +shortcut is 9.1e-7 relative off, which the implicit number solves +amplified to ~2e-6 before the constant was corrected. + +Sliver rule as in test_cam_gasaerexch: post-transfer remnants below +1e-10 of the slot's own input are compared with a per-slot atol +(1e-13 × q_in), everything else at rtol 5e-13 (measured worst 6e-16). +""" +from __future__ import annotations + +import json +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_params import CAM_PARAMS +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +from mam4_jax.coupling.cam_driver import modal_aero_coag_cam + +REF_DIR = Path(__file__).resolve().parent / "reference" / "cam_coag" + + +def _load(tag): + with open(REF_DIR / f"{tag}.json") as f: + return json.load(f) + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_coag_matches_fortran(tag, topo) -> None: + d = _load(tag) + for i, c in enumerate(d["cases"]): + t, p, _inum, _pcore, _scale = c["case"] + got = np.asarray(modal_aero_coag_cam( + jnp.asarray(c["q_in"]), jnp.asarray(t), jnp.asarray(p), + d["deltat"], jnp.asarray(c["dgncur_a"]), + jnp.asarray(c["dgncur_awet"]), jnp.asarray(c["wetdens"]), + topology=topo)) + ref = np.asarray(c["q_out"]) + atol = 1e-13 * np.abs(np.asarray(c["q_in"])) + err = np.abs(got - ref) + bad = np.where(err > atol + 5e-13 * np.abs(ref))[0] + assert bad.size == 0, ( + f"{tag} case {i} diverged at slots {bad.tolist()}: " + f"got {got[bad]}, ref {ref[bad]}") + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_coag_conserves_mass_and_only_loses_number(tag, topo) -> None: + """Coagulation conserves every species' total mass across modes, + strictly loses aitken number, and leaves gases untouched. Also: + coarse (and coarse_strat) modes are in NO pair — their slots must + come back bit-identical.""" + d = _load(tag) + p = CAM_PARAMS[topo.name] + off = p["loffset"] + names = p["cnst_names"] + prefixes = ("so4", "pom", "soa", "bc", "dst", "ncl") + untouched_modes = [m for m in range(topo.nmodes) + if topo.mode_names[m] not in + ("accum", "aitken", "primary_carbon")] + for i, c in enumerate(d["cases"]): + t, pp, _, _, _ = c["case"] + got = np.asarray(modal_aero_coag_cam( + jnp.asarray(c["q_in"]), jnp.asarray(t), jnp.asarray(pp), + d["deltat"], jnp.asarray(c["dgncur_a"]), + jnp.asarray(c["dgncur_awet"]), jnp.asarray(c["wetdens"]), + topology=topo)) + qin = np.asarray(c["q_in"]) + for pre in prefixes: + slots = [j for j, n in enumerate(names) + if n.rsplit("_", 1)[0] == pre and "_a" in n] + if slots: + np.testing.assert_allclose( + got[slots].sum(), qin[slots].sum(), rtol=1e-13, + err_msg=f"{tag} case {i}: {pre} mass not conserved") + n_ait = topo.numptr_amode[topo.mode_index("aitken")] - off + assert got[n_ait] <= qin[n_ait] + assert got[names.index("H2SO4")] == qin[names.index("H2SO4")] + for m in untouched_modes: + slots = [topo.numptr_amode[m] - off] + [ + topo.lmassptr_amode[m][s] - off + for s in range(topo.nspec_amode[m])] + np.testing.assert_array_equal( + got[slots], qin[slots], + err_msg=f"{tag} case {i}: mode {topo.mode_names[m]} " + f"touched by coag") From 3e3ea2cb18dbc3b9fc5ad5f9c0abeff76bf9e43e Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 17:05:54 -0700 Subject: [PATCH 16/19] =?UTF-8?q?feat(cam):=20the=20microphysics=20sequenc?= =?UTF-8?q?e,=20mam=5Fmicrophysics=5Fcam=20=E2=80=94=20plan=20025=20G4a?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The exact one-call chain gasaerexch -> newnuc -> coag on grid-cell means, with CAM's del_h2so4_aeruptk bookkeeping: the H2SO4 consumed by condensation is measured as the positive-down difference across the gasaerexch call and handed to nucleation so already-condensed vapour is not double-counted (aero_model.F90:1191-1214, via the sibling repo's mam_coupling_cam transcription). Sub-stepping (A6, owner-approved) deliberately does NOT live in this function: it will wrap the WHOLE per-step physics in the driver (G4b), so n_substeps = n is semantically identical to running the box at deltat/n — the exact quantity the Fortran dt-convergence study varied and found a 2.08x spread over. Validation: tools/capture_microphys (sibling repo) calls the real Fortran chain over 12 cases x both topologies (tropospheric + both stratospheric sulfeq kinds, two gas loadings, production on/off): worst non-sliver rel-err 1.5e-12 — the G1-G3 ulp-level form differences compounded through three chained stages; gated 5e-12 with the per-slot sliver rule. Sulfur (gas + all so4 modes) closes through the chain at 1e-13 per case, and a dedicated test proves the aeruptk bookkeeping is live: zeroing it changes the nucleation answer. Full suite green (264). --- docs/plans/025-cam-driver.md | 3 +- mam4_jax/coupling/cam_driver.py | 56 +++++++++++ tests/reference/cam_microphys/mam4.json | 118 ++++++++++++++++++++++++ tests/reference/cam_microphys/mam5.json | 118 ++++++++++++++++++++++++ tests/test_cam_microphys.py | 103 +++++++++++++++++++++ 5 files changed, 397 insertions(+), 1 deletion(-) create mode 100644 tests/reference/cam_microphys/mam4.json create mode 100644 tests/reference/cam_microphys/mam5.json create mode 100644 tests/test_cam_microphys.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index 1bc2672..eeba259 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -318,6 +318,7 @@ step within ~1 % of the converged answer on the reference scenario). | **G1** ✅ | `mam4_jax/coupling/cam_driver.py`: CAM `gas_aer_uptkrates` (third variant) + SO4-only `gasaerexch_cam` — fgain/avg_uprt trop path, reversible strat path (ported), the gasaerexch aging block at 8.0, rename-A1 call, tendency application. All topology-threaded (`Topology` argument; tables cached per name) | **Done.** `tools/capture_gasaerexch` (24 branch-pinning cases × both topologies, real `modal_aero_gasaerexch_sub`, prescribed diameters): worst rel-err **1.1e-15** on every quantity that is not a cancellation sliver of its own input. The post-aging pcarbon number (a `q·10ε` remnant) differs up to ~5% *of the sliver* (~1e-15 of the tracer): the reference binary FMA-contracts `q + dqdt·Δt` (gfortran `-O2`, arm64 `-ffp-contract=fast`) — verified bit-for-bit by reproducing both chains — so the bar is rtol 5e-13 + per-slot atol `1e-13·q_in`. Parity over the FULL Fortran subroutine also confirms **A13** (zero SOA is a soaexch fixed point) empirically | | **G2** ✅ | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics; `mw_so4a_host` threaded into the dispatcher as an optional arg exactly as the Fortran passes it — E3SM default untouched). Includes `physics/cam_saturation.py`: CAM's generic `qsat` is the mixed-phase TABLE (`estblf`, 250 entries, water/ice blend over 20 K) — NOT the direct over-water formula (~2× apart at 200 K) | **Done.** `tools/capture_newnuc` (96 cases × both topologies): worst rel-err **2.0e-11**, the ~1-ulp form differences (`expm1`, table interp) amplified by nucleation's ~10th-power H2SO4/RH sensitivity; gated 1e-10. Sulfur closure exact per case; cutoff/floor gates exercised both ways | | **G3** ✅ | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca-effective-accum + coag-side 8-monolayer aging), reusing `getcoags_wrapper_f` | **Done.** `tools/capture_coag` (32 cases × both topologies, all three number-solve branches, saturated + fractional aging): worst non-sliver rel-err **6e-16**. Found en route: `shr_const_rgas` is the PRODUCT `6.02214e26·1.38065e-23 = 8314.467591` — the rounded `8314.46` was 9.1e-7 off and the implicit number solves amplified it to ~2e-6. Conservation/monotonicity/untouched-mode (coarse, coarse_strat) invariants asserted | -| **G4** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, sub-stepping control per A6) | driver smoke + conservation (totS) tests | +| **G4a** ✅ | `mam_microphysics_cam`: the exact one-call chain gasaerexch → newnuc → coag with the `del_h2so4_aeruptk` positive-down bookkeeping (aero_model.F90:1191-1214). Sub-stepping deliberately NOT here — it wraps the whole per-step physics in the driver so `n_substeps = n` ≡ running the box at `deltat/n`, the exact quantity the Fortran dt-study varied | **Done.** `tools/capture_microphys` (12 cases × both topologies, trop + both strat kinds): worst non-sliver rel-err **1.5e-12** (the G1-G3 ulp differences compounded through three chained stages). Sulfur closure through the chain at 1e-13; a test proves the aeruptk bookkeeping is live (zeroing it changes the answer) | +| **G4b** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, substep loop per A6, sulfeq from the lagged `dgncur_awet`) | driver smoke + conservation (totS) tests | | **G5** | End-to-end vs `mam-box-fortran` at a pinned tag: `cam_mam4` and `cam_mam5` (`nl_acc_crs=0`), trop + strat scenarios; pick the substep default empirically | acceptance bar proposed after measuring, ADR to record it | diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py index 7ee8305..c1d89de 100644 --- a/mam4_jax/coupling/cam_driver.py +++ b/mam4_jax/coupling/cam_driver.py @@ -62,6 +62,7 @@ __all__ = [ "gas_aer_uptkrates_cam", + "mam_microphysics_cam", "modal_aero_coag_cam", "modal_aero_gasaerexch_cam", "modal_aero_newnuc_cam", @@ -783,3 +784,58 @@ def betas(mf, mt): q = q.at[..., tb.num_ptr[mpca]].add(-xferamt) q = q.at[..., tb.num_ptr[macc]].add(xferamt) return q + + +# --------------------------------------------------------------------------- +# the sequence — mam_microphysics_cam (mam-box-fortran +# src/coupling/cam/mam_coupling_cam.F90, itself the box transcription of +# aero_model.F90:1202-1247) +# --------------------------------------------------------------------------- + +def mam_microphysics_cam(q, t, pmid, deltat, qv, zm, pblh, + dgncur_a, dgncur_awet, wetdens_a, + del_h2so4_gasprod, *, topology=None, sulfeq=None, + do_gasaerexch=True, do_newnuc=True, do_coag=True): + """CAM's microphysics sequence, one call over ``deltat``. + + ``gasaerexch`` (rename inside) → ``newnuc`` → ``coag``, sequential on + grid-cell means, with the ``del_h2so4_aeruptk`` bookkeeping exactly as + CAM's ``aero_model_gasaerexch`` does it (aero_model.F90:1191-1214, + transcribed in the sibling repo's ``mam_coupling_cam.F90``): the + H2SO4 consumed by condensation is measured as the positive-down + difference across the gasaerexch call and handed to nucleation so the + vapour already condensed is not double-counted. + + Sub-stepping (plan 025 A6) deliberately does NOT live here: this + function is the exact one-call port, and the driver's substep loop + wraps the WHOLE per-step physics (production stub included) so that + ``n_substeps = n`` is semantically identical to running the box at + ``deltat/n`` — the quantity the Fortran dt-convergence study varied. + + ``del_h2so4_gasprod`` is the H2SO4 vmr increment produced by gas + chemistry over THIS call's ``deltat`` (the driver's SO2 stub); it is + input to nucleation only. ``sulfeq`` selects the stratospheric + reversible condensation exactly as in + :func:`modal_aero_gasaerexch_cam`. + + Returns the updated ``q``. + """ + tb = _cam_tables(topology) + + g0 = q[..., tb.l_h2so4] + if do_gasaerexch: + q = modal_aero_gasaerexch_cam( + q, t, pmid, deltat, dgncur_a, dgncur_awet, + topology=topology, sulfeq=sulfeq) + del_h2so4_aeruptk = q[..., tb.l_h2so4] - g0 + + if do_newnuc: + q = modal_aero_newnuc_cam( + q, t, pmid, deltat, qv, zm, pblh, + del_h2so4_gasprod, del_h2so4_aeruptk, topology=topology) + + if do_coag: + q = modal_aero_coag_cam( + q, t, pmid, deltat, dgncur_a, dgncur_awet, wetdens_a, + topology=topology) + return q diff --git a/tests/reference/cam_microphys/mam4.json b/tests/reference/cam_microphys/mam4.json new file mode 100644 index 0000000..7bf230f --- /dev/null +++ b/tests/reference/cam_microphys/mam4.json @@ -0,0 +1,118 @@ +{ +"comment": "GENERATED by tools/capture_microphys -- do not hand-edit.", +"mam5": false, +"gas_pcnst": 26, +"nmodes": 4, +"deltat": 9.0000000000000000E+02, +"case_columns": ["t_K","pmid_Pa","qv_kgkg","zm_m","pblh_m","sulfeq_kind","qgas","gasprod"], +"cases": [ +{ +"case": [ 2.7300000000000000E+02, 1.0000000000000000E+05, 2.2586529570016414E-03, 5.0000000000000000E+02, 1.0000000000000000E+03,0, 9.9999999999999998E-13, 0.0000000000000000E+00], +"q_in": [ 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``tests/reference/cam_microphys/{mam4,mam5}.json`` from +``mam-box-fortran/tools/capture_microphys`` — the sibling repo's own +``mam_coupling_cam`` (its transcription of ``aero_model.F90:1202-1247``), +chaining the real gasaerexch → newnuc → coag with the +``del_h2so4_aeruptk`` positive-down bookkeeping across the gasaerexch +call. The components are pinned individually by the G1-G3 tests; this +pins the CHAIN. + +Bar: rtol 5e-12 with the per-slot sliver rule of the G1/G3 tests +(remnants below 1e-10 of the slot's own input carry a 1e-13·q_in atol). +Measured worst: 1.5e-12 — the G1-G3 ulp-level form differences compounded +through three chained stages. +""" +from __future__ import annotations + +import json +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_params import CAM_PARAMS +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +from mam4_jax.coupling.cam_driver import mam_microphysics_cam + +REF_DIR = Path(__file__).resolve().parent / "reference" / "cam_microphys" + + +def _load(tag): + with open(REF_DIR / f"{tag}.json") as f: + return json.load(f) + + +def _run_case(c, deltat, topo): + t, p, qv, zm, pblh, kind, _qg, prod = c["case"] + sulfeq = None if kind == 0 else jnp.asarray(c["sulfeq"]) + return np.asarray(mam_microphysics_cam( + jnp.asarray(c["q_in"]), jnp.asarray(t), jnp.asarray(p), deltat, + jnp.asarray(qv), jnp.asarray(zm), jnp.asarray(pblh), + jnp.asarray(c["dgncur_a"]), jnp.asarray(c["dgncur_awet"]), + jnp.asarray(c["wetdens"]), jnp.asarray(prod), + topology=topo, sulfeq=sulfeq)) + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_sequence_matches_fortran(tag, topo) -> None: + d = _load(tag) + for i, c in enumerate(d["cases"]): + got = _run_case(c, d["deltat"], topo) + ref = np.asarray(c["q_out"]) + atol = 1e-13 * np.abs(np.asarray(c["q_in"])) + bad = np.where(np.abs(got - ref) > atol + 5e-12 * np.abs(ref))[0] + assert bad.size == 0, ( + f"{tag} case {i} diverged at slots {bad.tolist()}: " + f"got {got[bad]}, ref {ref[bad]}") + + +@pytest.mark.parametrize("tag,topo", [("mam4", CAM_MAM4), ("mam5", CAM_MAM5)]) +def test_sequence_conserves_sulfur(tag, topo) -> None: + """Gas + all so4 modes is conserved by the whole chain to machine + precision, case by case (condensation, nucleation, coagulation and + both aging paths only MOVE sulfur; production enters q before this + call in the driver design).""" + d = _load(tag) + names = CAM_PARAMS[topo.name]["cnst_names"] + s_slots = [j for j, n in enumerate(names) + if n == "H2SO4" or n.rsplit("_", 1)[0] == "so4"] + for i, c in enumerate(d["cases"]): + got = _run_case(c, d["deltat"], topo) + np.testing.assert_allclose( + got[s_slots].sum(), np.asarray(c["q_in"])[s_slots].sum(), + rtol=1e-13, + err_msg=f"{tag} case {i}: sulfur not conserved by the chain") + + +def test_aeruptk_bookkeeping_feeds_newnuc() -> None: + """The chain must hand newnuc the H2SO4 consumed by condensation: + with strong condensation (trop, high gas) the chained result differs + from running newnuc with aeruptk = 0 on the post-gasaerexch state — + i.e. the bookkeeping is live, not decorative.""" + from mam4_jax.coupling.cam_driver import ( + modal_aero_gasaerexch_cam, modal_aero_newnuc_cam) + d = _load("mam4") + c = next(cc for cc in d["cases"] + if cc["case"][5] == 0 and cc["case"][6] > 1e-10) + t, p, qv, zm, pblh, _k, _qg, prod = c["case"] + args = (jnp.asarray(t), jnp.asarray(p), d["deltat"]) + q0 = jnp.asarray(c["q_in"]) + chained = _run_case(c, d["deltat"], CAM_MAM4) + # newnuc with the bookkeeping zeroed: + q1 = modal_aero_gasaerexch_cam( + q0, *args, jnp.asarray(c["dgncur_a"]), + jnp.asarray(c["dgncur_awet"]), topology=CAM_MAM4, sulfeq=None) + q2 = modal_aero_newnuc_cam( + q1, *args, jnp.asarray(qv), jnp.asarray(zm), jnp.asarray(pblh), + jnp.asarray(prod), jnp.asarray(0.0), topology=CAM_MAM4) + assert not np.allclose(np.asarray(q2), chained, rtol=1e-6), ( + "zeroing del_h2so4_aeruptk changed nothing — the bookkeeping " + "is not being exercised by this state") From 633a086e72a45ace49bd9b334d042dd6f7a9dff6 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 18:50:26 -0700 Subject: [PATCH 17/19] =?UTF-8?q?feat(cam):=20the=20CAM=20box=20driver,=20?= =?UTF-8?q?validated=20end-to-end=20=E2=80=94=20plan=20025=20G4b=20+=20G5?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit MAM5's first physics against an independent reference. G4b — the assembly: - calcsize and wateruptake gain optional 'tables' bundles (CalcsizeTables / WateruptakeTables); None (default) resolves to the E3SM module constants, bit-identical — the existing suite guards it. The CAM driver builds bundles from Topology + cam_params with indices in the gas-window coordinate (calcsize's csizxf lists come from RENAME's tables in CAM, i.e. the same name-matched aitken->accum walk). - wateruptake gains qv= (CAM keeps water vapor outside the aerosol window) and strat= — the wt%-composition solution-volume branch (wateruptake_sub:583-591). CORRECTS a plan 025 §7 claim: the box driver sets its tropopause ABOVE the single level under strat (tropopause_set_box_level(pver+1)), so this branch is live, not dead. - cam_run_step / cam_run_timesteps: SO2->H2SO4 stub (1e-5/s, mole-conserving) -> calcsize (fixed per-mode dumfac by default) -> sulfeq+wtpct+sulden at the pre-wateruptake wet diameter -> wateruptake -> mmr<->vmr over the window (mechanism adv_mass, number tracers included) -> the G1-G3 microphysics chain; the substep loop wraps the WHOLE step so n_substeps = n is running the box at dt/n. G5 — the findings and the numbers: - The box reference's lagged-wet-diameter feedback DOES NOT EXIST: the vendored time-manager shim's is_first_step() is true every step, so wateruptake re-seeds dgncur_awet = dgncur_a before each sulfeq computation. Exposed as reseed_dgnwet_each_step (default True = the reference; False = production CAM's genuine lag). Before this was found the strat trajectory was 2x off by step 9. - End-to-end vs the fixdumfac builds, {cam_mam4, cam_mam5} x {trop, strat}, 120 steps x dt 30 s, all-default namelist: every printed tracer sits at the reference's own 7-significant-digit print floor (~5e-7, gated 2e-6), and the one full-precision column — total sulfur — agrees at 4.5e-15 on all four trajectories. - A6 substep measurement (vs n=32, dt=30 s): n=1 is 26-78% from converged across the key tracers, halving per doubling (first-order splitting; the Fortran study's 2.08x). The shipped default stays n_substeps = 1: defaults reproduce the reference (the #75-review convention beats A6's 'default ON' — flagged in the plan as an owner call). Hosts should pass n_substeps >= 8; a convergence test pins the direction and rate. Full suite green (270). --- docs/plans/025-cam-driver.md | 45 +++- mam4_jax/coupling/cam_driver.py | 250 +++++++++++++++++++++++ mam4_jax/physics/calcsize.py | 149 ++++++++++---- mam4_jax/physics/wateruptake.py | 103 +++++++++- tests/reference/cam_box/README.md | 25 +++ tests/reference/cam_box/mam4_nostrat.out | 121 +++++++++++ tests/reference/cam_box/mam4_strat.out | 121 +++++++++++ tests/reference/cam_box/mam5_nostrat.out | 121 +++++++++++ tests/reference/cam_box/mam5_strat.out | 121 +++++++++++ tests/test_cam_driver.py | 161 +++++++++++++++ 10 files changed, 1157 insertions(+), 60 deletions(-) create mode 100644 tests/reference/cam_box/README.md create mode 100644 tests/reference/cam_box/mam4_nostrat.out create mode 100644 tests/reference/cam_box/mam4_strat.out create mode 100644 tests/reference/cam_box/mam5_nostrat.out create mode 100644 tests/reference/cam_box/mam5_strat.out create mode 100644 tests/test_cam_driver.py diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index eeba259..cd3a234 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -295,11 +295,12 @@ step within ~1 % of the converged answer on the reference scenario). plan-024 PR C "~66 call sites" job, scoped to what the driver calls). The MICROPHYSICS sequence (gasaerexch → newnuc → coag) can be validated first against isolated captures, which need no calcsize. -- **The box's `troplev = pver` asymmetry**: gasaerexch gates strat on - `k <= troplev` (fires in the box), wateruptake on `k < troplev` (never - fires in the box). So the box strat scenario = Köhler water uptake - (ported) + sulfeq computation (ported) + reversible condensation - (ported). CAM's own asymmetry, inherited knowingly. +- ~~The box's `troplev = pver` asymmetry means Köhler-only water uptake~~ + **CORRECTED during G5**: under `strat` the box driver calls + `tropopause_set_box_level(pver+1)` (mam_box_driver_cam.F90:182), so + wateruptake's `k < troplev` strat branch IS live — the wt%-composition + solution volume replaces Köhler for every mode. Ported as + `wateruptake(strat=...)`. - **MAM5 reference runs pin `nl_acc_crs = 0`** — the box defaults `modal_accum_coarse_exch` to ON under MAM5, but rename-A2 (636 lines) stays deferred per plan 024 (measured inert below qso2 ~1e-5); the @@ -319,6 +320,38 @@ step within ~1 % of the converged answer on the reference scenario). | **G2** ✅ | CAM `modal_aero_newnuc_sub` wrapper over the ported nucleation leafs (`del_h2so4_gasprod`/`aeruptk` semantics; `mw_so4a_host` threaded into the dispatcher as an optional arg exactly as the Fortran passes it — E3SM default untouched). Includes `physics/cam_saturation.py`: CAM's generic `qsat` is the mixed-phase TABLE (`estblf`, 250 entries, water/ice blend over 20 K) — NOT the direct over-water formula (~2× apart at 200 K) | **Done.** `tools/capture_newnuc` (96 cases × both topologies): worst rel-err **2.0e-11**, the ~1-ulp form differences (`expm1`, table interp) amplified by nucleation's ~10th-power H2SO4/RH sensitivity; gated 1e-10. Sulfur closure exact per case; cutoff/floor gates exercised both ways | | **G3** ✅ | CAM `modal_aero_coag_sub` port (pair_option 3: ait→acc, pca→acc, ait→pca-effective-accum + coag-side 8-monolayer aging), reusing `getcoags_wrapper_f` | **Done.** `tools/capture_coag` (32 cases × both topologies, all three number-solve branches, saturated + fractional aging): worst non-sliver rel-err **6e-16**. Found en route: `shr_const_rgas` is the PRODUCT `6.02214e26·1.38065e-23 = 8314.467591` — the rounded `8314.46` was 9.1e-7 off and the implicit number solves amplified it to ~2e-6. Conservation/monotonicity/untouched-mode (coarse, coarse_strat) invariants asserted | | **G4a** ✅ | `mam_microphysics_cam`: the exact one-call chain gasaerexch → newnuc → coag with the `del_h2so4_aeruptk` positive-down bookkeeping (aero_model.F90:1191-1214). Sub-stepping deliberately NOT here — it wraps the whole per-step physics in the driver so `n_substeps = n` ≡ running the box at `deltat/n`, the exact quantity the Fortran dt-study varied | **Done.** `tools/capture_microphys` (12 cases × both topologies, trop + both strat kinds): worst non-sliver rel-err **1.5e-12** (the G1-G3 ulp differences compounded through three chained stages). Sulfur closure through the chain at 1e-13; a test proves the aeruptk bookkeeping is live (zeroing it changes the answer) | -| **G4b** | Topology-thread calcsize + wateruptake enough for the driver; assemble `cam_run_step` (SO2→H2SO4 stub, mmr↔vmr via `cam_params`, substep loop per A6, sulfeq from the lagged `dgncur_awet`) | driver smoke + conservation (totS) tests | +| **G4b** ✅ | calcsize + wateruptake threaded via optional `tables` bundles (`CalcsizeTables`/`WateruptakeTables`; `None` default = the E3SM module constants, bit-identical — suite proves it); wateruptake gains `qv=` (CAM keeps water vapor outside the aerosol window) and `strat=` (the wt%-composition solution-volume branch, wateruptake_sub:583-591 — live in the box because the driver sets its tropopause above the single level); `cam_run_step`/`cam_run_timesteps` assemble SO2 stub → calcsize → sulfeq → wateruptake → mmr↔vmr → microphysics, substep loop wrapping the WHOLE step | **Done.** See G5 | +| **G5** ✅ | End-to-end vs the `mam-box-fortran` **fixdumfac** builds: {cam_mam4, cam_mam5} × {trop, strat}, all-default namelist, 120 steps × dt 30 s | **Done — first MAM5 physics against an independent reference.** Every printed tracer within the reference's own 7-significant-digit print floor (~5e-7; gated 2e-6); the one full-precision column, total sulfur, agrees at **4.5e-15** on all four trajectories. `tests/test_cam_driver.py` + `tests/reference/cam_box/` | | **G5** | End-to-end vs `mam-box-fortran` at a pinned tag: `cam_mam4` and `cam_mam5` (`nl_acc_crs=0`), trop + strat scenarios; pick the substep default empirically | acceptance bar proposed after measuring, ADR to record it | + +### G5 findings (2026-08-26) + +1. **The lagged-`dgncur_awet` feedback never survives a step in the box + reference**: the vendored time-manager shim's `is_first_step()` is TRUE + every step (`time_manager.F90:13-22`; the driver never advances it), so + wateruptake re-seeds `dgncur_awet = dgncur_a` each step and sulfeq is + computed from fresh post-calcsize DRY diameters. Production CAM lags + genuinely. The port exposes `reseed_dgnwet_each_step` (default True = + the reference's behaviour); before this was found, the strat trajectory + was 2x off by step 9. +2. **A6 substep measurement** (dt=30 s, default scenario, vs n=32): + + | n_substeps | num_a2 | num_a1 | so4_a1 | h2so4 | + |---|---|---|---|---| + | 1 (CAM-faithful) | 26% | 60% | 57% | 78% | + | 2 | 16% | 34% | 31% | 51% | + | 4 | 9% | 17% | 16% | 27% | + | 8 | 4% | 8% | 7% | 13% | + | 16 | 1.4% | 2.5% | 2.2% | 4.4% | + + First-order splitting, exactly the Fortran study's 2.08x finding. **The + shipped default is `n_substeps = 1`** — A6 said "default ON", but the + #75-review convention (defaults reproduce the reference) takes + precedence: the reference is un-substepped, and a default that makes + plain runs ~60% different from every parity fixture repeats the + n_so4_monolayers mistake. Hosts should pass `n_substeps >= 8`; the + docstring and this table say so. ⚠ OWNER CALL: if A6's + "default ON" should win instead, it is a one-line change plus an ADR. +3. The E3SM path is bit-unchanged by the threading (the `tables=None` + defaults are the same module constants; full suite green throughout). diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py index c1d89de..889cedf 100644 --- a/mam4_jax/coupling/cam_driver.py +++ b/mam4_jax/coupling/cam_driver.py @@ -61,6 +61,8 @@ from mam4_jax.physics.strat_sulfate import h2so4_reversible_uptake __all__ = [ + "cam_run_step", + "cam_run_timesteps", "gas_aer_uptkrates_cam", "mam_microphysics_cam", "modal_aero_coag_cam", @@ -839,3 +841,251 @@ def mam_microphysics_cam(q, t, pmid, deltat, qv, zm, pblh, q, t, pmid, deltat, dgncur_a, dgncur_awet, wetdens_a, topology=topology) return q + + +# --------------------------------------------------------------------------- +# the driver — cam_run_step / cam_run_timesteps (plan 025 G4b) +# (mirrors mam-box-fortran src/driver/mam_box_driver_cam.F90:mam_box_run_cam) +# --------------------------------------------------------------------------- + +def _cam_calcsize_tables(tb: _CamTables): + """CalcsizeTables for a CAM topology, gas-window indexed. + + The csizxf species lists come from RENAME's tables in CAM + (modal_aero_calcsize.F90:42, validated at init :190-211): number + first, then each aitken species name-matched to accum — exactly + ``tb.rename_pairs``. ``noxf_acc2ait`` marks accum slots whose species + prefix has no aitken counterpart (pom, bc). Cloud-borne pointers + equal interstitial ones in both CAM topologies. + """ + from mam4_jax.physics.calcsize import CalcsizeTables + + topo = tb.topology + nm = topo.nmodes + smax = len(topo.lmassptr_amode[0]) + lmass = np.full((nm, smax), -1, dtype=int) + dens = np.ones((nm, smax)) + valid = np.zeros((nm, smax), dtype=bool) + for m in range(nm): + for s_ in range(topo.nspec_amode[m]): + lmass[m, s_] = topo.lmassptr_amode[m][s_] - tb.loffset + dens[m, s_] = topo.specdens_amode[topo.lspectype_amode[m][s_]] + valid[m, s_] = True + + frm = [p[0] for p in tb.rename_pairs] + too = [p[1] for p in tb.rename_pairs] + + mait, macc = tb.mode_aitken, tb.mode_accum + ait_prefixes = { + tb.cnst_names[topo.lmassptr_amode[mait][s_] + - tb.loffset].rsplit("_", 1)[0] + for s_ in range(topo.nspec_amode[mait])} + noxf = np.zeros(smax, dtype=bool) + for s_ in range(topo.nspec_amode[macc]): + pre = tb.cnst_names[topo.lmassptr_amode[macc][s_] + - tb.loffset].rsplit("_", 1)[0] + noxf[s_] = pre not in ait_prefixes + + v2n = topo.voltonumb_amode + return CalcsizeTables( + nait=mait, nacc=macc, nspec_amode=topo.nspec_amode, + lmassptr=lmass, lmassptrcw=lmass, + numptr=tb.num_ptr, numptrcw=tb.num_ptr, + slot_valid=valid, per_slot_density=dens, + voltonumb=v2n, voltonumblo=topo.voltonumblo_amode, + voltonumbhi=topo.voltonumbhi_amode, + dgnum=topo.dgnum_amode, dgnumlo=topo.dgnumlo_amode, + dgnumhi=topo.dgnumhi_amode, dumfac=topo.dumfac_amode, + csizxf_frma=frm, csizxf_tooa=too, + csizxf_frmc=frm, csizxf_tooc=too, + noxf_acc2ait=noxf, + v2nzz=float(np.sqrt(v2n[mait] * v2n[macc])), + ) + + +def _cam_wateruptake_tables(tb: _CamTables): + """WateruptakeTables for a CAM topology, gas-window indexed.""" + from mam4_jax.physics.wateruptake import WateruptakeTables + + topo = tb.topology + nm = topo.nmodes + smax = len(topo.lmassptr_amode[0]) + lmass = np.full((nm, smax), -1, dtype=int) + dens = np.ones((nm, smax)) + hyg = np.zeros((nm, smax)) + valid = np.zeros((nm, smax), dtype=bool) + for m in range(nm): + for s_ in range(topo.nspec_amode[m]): + t_ = topo.lspectype_amode[m][s_] + lmass[m, s_] = topo.lmassptr_amode[m][s_] - tb.loffset + dens[m, s_] = topo.specdens_amode[t_] + hyg[m, s_] = topo.spechygro_amode[t_] + valid[m, s_] = True + return WateruptakeTables( + lmassptr=lmass, slot_valid=valid, per_slot_density=dens, + per_slot_hygro=hyg, sigmag=topo.sigmag_amode, + rhcrystal=topo.rhcrystal_amode, rhdeliques=topo.rhdeliques_amode, + ) + + +def cam_run_step(state, *, topology=None, strat=False, n_substeps=1, + do_calcsize=True, do_wateruptake=True, + do_gasaerexch=True, do_newnuc=True, do_coag=True, + so2_to_h2so4_rate=1.0e-5, + bug_compat_stale_dumfac=False, + first_step=False, + reseed_dgnwet_each_step=True): + """One CAM box-model step (mam_box_run_cam's loop body). + + Per SUBSTEP of ``deltat / n_substeps`` — sub-stepping wraps the WHOLE + physics (A6, owner-approved 2026-08-26), so ``n_substeps = n`` is + semantically identical to running the box at ``deltat/n``, the exact + quantity the Fortran dt-convergence study varied: + + 1. SO2 → H2SO4 first-order conversion (the gas-chemistry stub, + sulfur-mole-conserving by MW ratio; default rate 1e-5 /s = + ``nl_so2_to_h2so4_rate``), producing ``del_h2so4_gasprod`` as a + vmr increment for nucleation; + 2. calcsize (mmr, aitacc transfer on, the fixed per-mode ``dumfac`` + by default — ``bug_compat_stale_dumfac=True`` reproduces upstream + CAM including the bug, matching the non-fixdumfac reference + builds); + 3. ``sulfeq`` when ``strat``: per-mode equilibrium H2SO4 from the + Tabazadeh cluster at the LAGGED wet diameter — the incoming + ``dgncur_awet``, i.e. the previous substep's, exactly as CAM's + pbuf carries it (plan 024 §6's explicit carried state); + 4. wateruptake (mmr; ``qv`` passed explicitly; updates + ``dgncur_awet``/``qaerwat``/``wetdens``); + 5. mmr → vmr over the gas window (``q·mwdry/adv_mass``, number + tracers included with their mechanism ``adv_mass``, exactly as + the box does), the microphysics chain, vmr → mmr back. + + STATE (a dict; all tracers MASS mixing ratio over the gas window): + ``q`` (..., gas_pcnst); ``qv``, ``t``, ``pmid``, ``zm``, ``pblh`` + (...,); ``dgncur_a``, ``dgncur_awet``, ``wetdens`` (..., nmodes); + ``deltat`` scalar. ``qqcw`` is identically zero in scope and not + carried. Returns the updated state dict (same keys, plus + ``qaerwat`` once wateruptake has run). + """ + from mam4_jax.physics.calcsize import calcsize + from mam4_jax.physics.strat_sulfate import calc_h2so4_equilib_mixrat + from mam4_jax.physics.wateruptake import wateruptake + + tb = _cam_tables(topology) + cs_tables = _cam_calcsize_tables(tb) + wu_tables = _cam_wateruptake_tables(tb) + adv = jnp.asarray(tb.adv_mass) + mwdry = tb.mwdry + dt_s = state["deltat"] / n_substeps + + q = jnp.asarray(state["q"], dtype=jnp.float64) + dgncur_a = jnp.asarray(state["dgncur_a"], dtype=jnp.float64) + dgncur_awet = jnp.asarray(state["dgncur_awet"], dtype=jnp.float64) + wetdens = jnp.asarray(state["wetdens"], dtype=jnp.float64) + qaerwat = state.get("qaerwat") + qv, t, pmid = state["qv"], state["t"], state["pmid"] + + so4_slot = np.full(tb.topology.nmodes, -1, dtype=int) + so4_type = tb.topology.specname_amode.index("so4") + for m in range(tb.topology.nmodes): + for s_ in range(tb.topology.nspec_amode[m]): + if tb.topology.lspectype_amode[m][s_] == so4_type: + so4_slot[m] = s_ + dens_so4 = tb.topology.specdens_amode[so4_type] + + for isub in range(n_substeps): + # 1. SO2 -> H2SO4 stub (mam_box_driver_cam.F90:363-373). + if tb.l_so2 >= 0: + prod = q[..., tb.l_so2] * (-jnp.expm1(-so2_to_h2so4_rate * dt_s)) + q = q.at[..., tb.l_so2].add(-prod) + q = q.at[..., tb.l_h2so4].add( + prod * (tb.adv_mass[tb.l_h2so4] / tb.adv_mass[tb.l_so2])) + del_h2so4_gasprod = prod * (mwdry / tb.adv_mass[tb.l_so2]) + else: + del_h2so4_gasprod = jnp.zeros_like(q[..., 0]) + + # 2. calcsize (mmr). + if do_calcsize: + cs = calcsize( + {"q": q, "qqcw": jnp.zeros_like(q), "deltat": dt_s}, + tables=cs_tables, + bug_compat_stale_dumfac=bug_compat_stale_dumfac) + q, dgncur_a = cs["q"], cs["dgncur_a"] + + # CAM's wateruptake_dr seeds the lagged wet diameter from the + # CURRENT dry one under is_first_step() + # (modal_aero_wateruptake.F90:329-331) — BEFORE the sulfeq loop + # reads it. In production CAM that fires once (step 0), making + # sulfeq a genuinely LAGGED-wet-diameter quantity (plan 024 §6's + # carried state). In the box REFERENCE, the time-manager shim's + # is_first_step() is TRUE EVERY STEP (vendor + # time_manager.F90:13-22, never advanced by the driver), so the + # reference recomputes sulfeq from the fresh post-calcsize DRY + # diameters each step and the lag never survives. + # ``reseed_dgnwet_each_step=True`` (default) reproduces the + # reference; False gives the production-CAM lagged behaviour + # (seed on the first step only). Without any seed, step 1's + # sulfeq would see dgncur_awet = 0 and the Kelvin clamp + # evaporates every so4 mode (measured: so4_a1 off by 1e4x). + if do_wateruptake and (reseed_dgnwet_each_step + or (first_step and isub == 0)): + dgncur_awet = dgncur_a + + # 3. sulfeq + Tabazadeh composition at the LAGGED wet diameter + # (before wateruptake updates it) — modal_aero_wateruptake.F90:392-396. + if strat: + dmean = dgncur_awet * jnp.exp(1.5 * jnp.asarray(tb.alnsg) ** 2) + sulfeq, wtpct, sulden = calc_h2so4_equilib_mixrat( + jnp.asarray(t)[..., None], jnp.asarray(pmid)[..., None], + jnp.asarray(qv)[..., None], dmean) + strat_wu = {"so4_slot": so4_slot, "so4specdens": dens_so4, + "wtpct": wtpct, "sulden": sulden} + else: + sulfeq = None + strat_wu = None + + # 4. wateruptake (mmr; qv explicit; the strat branch replaces + # Köhler with the wt%-composition solution volume — the box sets + # its tropopause above the single level, so under strat that + # branch is live everywhere). + if do_wateruptake: + wu = wateruptake( + {"q": q, "dgncur_a": dgncur_a, "t": t, "pmid": pmid, + "cldn": jnp.zeros_like(jnp.asarray(t))}, + tables=wu_tables, qv=qv, strat=strat_wu) + dgncur_awet = wu["dgncur_awet"] + qaerwat = wu["qaerwat"] + wetdens = wu["wetdens"] + + # 5. the microphysics chain, on vmr. + q_vmr = q * (mwdry / adv) + q_vmr = mam_microphysics_cam( + q_vmr, t, pmid, dt_s, qv, state["zm"], state["pblh"], + dgncur_a, dgncur_awet, wetdens, del_h2so4_gasprod, + topology=topology, sulfeq=sulfeq, + do_gasaerexch=do_gasaerexch, do_newnuc=do_newnuc, + do_coag=do_coag) + q = q_vmr * (adv / mwdry) + + out = {**state, "q": q, "dgncur_a": dgncur_a, + "dgncur_awet": dgncur_awet, "wetdens": wetdens} + if qaerwat is not None: + out["qaerwat"] = qaerwat + return out + + +def cam_run_timesteps(state, n_steps, **kwargs): + """Run ``n_steps`` CAM box steps; return the final state plus a + trajectory dict of stacked per-step snapshots of ``q``, + ``dgncur_a``, ``dgncur_awet``, ``wetdens`` (post-step values, + matching the Fortran box's per-step output rows). Plain Python loop + — phase A; jit/scan is the phase-B optimization pass.""" + import jax + + traj = {k: [] for k in ("q", "dgncur_a", "dgncur_awet", "wetdens")} + for istep in range(n_steps): + state = cam_run_step(state, first_step=(istep == 0), **kwargs) + for k in traj: + traj[k].append(state[k]) + stacked = {k: jax.numpy.stack(v) for k, v in traj.items()} + return state, stacked diff --git a/mam4_jax/physics/calcsize.py b/mam4_jax/physics/calcsize.py index f9517f9..6d16bea 100644 --- a/mam4_jax/physics/calcsize.py +++ b/mam4_jax/physics/calcsize.py @@ -84,6 +84,62 @@ # line 627 — tadj = 86400 (1 day adjustment time scale) # line 748 — frelaxadj = 27 (= 3^3; relaxed bounds = strict ÷ frelaxadj # on the upper side and × frelaxadj on the lower) + + +class CalcsizeTables: + """Every mode/species table calcsize reads, as one bundle. + + The default instance (`_E3SM_TABLES`, built from the module constants + imported above) keeps the E3SM path bit-identical; the CAM driver + builds instances from a `Topology` + `cam_params` with indices in its + own state coordinate (the gas window). Plain numpy / Python scalars — + static under jit. + """ + + def __init__(self, *, nait, nacc, nspec_amode, + lmassptr, lmassptrcw, numptr, numptrcw, + slot_valid, per_slot_density, + voltonumb, voltonumblo, voltonumbhi, + dgnum, dgnumlo, dgnumhi, dumfac, + csizxf_frma, csizxf_tooa, csizxf_frmc, csizxf_tooc, + noxf_acc2ait, v2nzz): + self.nait, self.nacc = int(nait), int(nacc) + self.nspec_amode = np.asarray(nspec_amode) + self.lmassptr = np.asarray(lmassptr) + self.lmassptrcw = np.asarray(lmassptrcw) + self.numptr = np.asarray(numptr) + self.numptrcw = np.asarray(numptrcw) + self.slot_valid = np.asarray(slot_valid) + self.per_slot_density = np.asarray(per_slot_density) + self.voltonumb = np.asarray(voltonumb) + self.voltonumblo = np.asarray(voltonumblo) + self.voltonumbhi = np.asarray(voltonumbhi) + self.dgnum = np.asarray(dgnum) + self.dgnumlo = np.asarray(dgnumlo) + self.dgnumhi = np.asarray(dgnumhi) + self.dumfac = np.asarray(dumfac) + self.csizxf_frma = np.asarray(csizxf_frma) + self.csizxf_tooa = np.asarray(csizxf_tooa) + self.csizxf_frmc = np.asarray(csizxf_frmc) + self.csizxf_tooc = np.asarray(csizxf_tooc) + self.noxf_acc2ait = np.asarray(noxf_acc2ait) + self.v2nzz = float(v2nzz) + + +_E3SM_TABLES = CalcsizeTables( + nait=AITKEN_MODE_IDX, nacc=ACCUM_MODE_IDX, nspec_amode=NSPEC_AMODE, + lmassptr=INDEX_TABLES.lmassptr_amode, + lmassptrcw=INDEX_TABLES.lmassptrcw_amode, + numptr=INDEX_TABLES.numptr_amode, numptrcw=INDEX_TABLES.numptrcw_amode, + slot_valid=SLOT_VALID, per_slot_density=PER_SLOT_DENSITY, + voltonumb=VOLTONUMB_AMODE, voltonumblo=VOLTONUMBLO_AMODE, + voltonumbhi=VOLTONUMBHI_AMODE, + dgnum=DGNUM_AMODE, dgnumlo=DGNUMLO_AMODE, dgnumhi=DGNUMHI_AMODE, + dumfac=DUMFAC_AMODE, + csizxf_frma=LSPECFRMA_CSIZXF, csizxf_tooa=LSPECTOOA_CSIZXF, + csizxf_frmc=LSPECFRMC_CSIZXF, csizxf_tooc=LSPECTOOC_CSIZXF, + noxf_acc2ait=NOXF_ACC2AIT, v2nzz=V2NZZ_AIT_ACC, +) _THIRD = 1.0 / 3.0 _TADJ_S = 86400.0 _FRELAXADJ = 27.0 @@ -269,6 +325,7 @@ def _apply_aitacc_transfer( drv_a: jnp.ndarray, drv_c: jnp.ndarray, q: jnp.ndarray, qqcw: jnp.ndarray, deltat: jnp.ndarray, tadj_inv: jnp.ndarray, + tb: CalcsizeTables, ): """Apply Fortran's Aitken ↔ accumulation transfer (lines 944–1294). @@ -284,12 +341,12 @@ def _apply_aitacc_transfer( the caller needs them; they were previously discarded, which is why that block had no counterpart here. """ - nait = AITKEN_MODE_IDX - nacc = ACCUM_MODE_IDX - v2nzz = float(V2NZZ_AIT_ACC) - v2n_acc = float(VOLTONUMB_AMODE[nacc]) - v2n_ait = float(VOLTONUMB_AMODE[nait]) - v2nlo_acc = float(VOLTONUMBLO_AMODE[nacc]) + nait = tb.nait + nacc = tb.nacc + v2nzz = float(tb.v2nzz) + v2n_acc = float(tb.voltonumb[nacc]) + v2n_ait = float(tb.voltonumb[nait]) + v2nlo_acc = float(tb.voltonumblo[nacc]) # --- aitken → accum rates (Fortran lines 1010-1045) ------------------- num_a_ait = num_a[..., nait] @@ -318,12 +375,12 @@ def _apply_aitacc_transfer( # No-transfer species mass: accum slots whose species type isn't in Aitken. drv_a_noxf = jnp.zeros_like(drv_a_acc) drv_c_noxf = jnp.zeros_like(drv_c_acc) - for s in range(int(NSPEC_AMODE[nacc])): - if not NOXF_ACC2AIT[s]: + for s in range(int(tb.nspec_amode[nacc])): + if not tb.noxf_acc2ait[s]: continue - idx_a = int(LMASSPTR_AMODE[nacc][s]) - idx_c = int(LMASSPTRCW_AMODE[nacc][s]) - density = float(PER_SLOT_DENSITY[nacc, s]) + idx_a = int(tb.lmassptr[nacc][s]) + idx_c = int(tb.lmassptrcw[nacc][s]) + density = float(tb.per_slot_density[nacc, s]) drv_a_noxf = drv_a_noxf + jnp.maximum(q[..., idx_a], 0.0) / density drv_c_noxf = drv_c_noxf + jnp.maximum(qqcw[..., idx_c], 0.0) / density drv_t_noxf = drv_a_noxf + drv_c_noxf @@ -383,11 +440,11 @@ def _apply_aitacc_transfer( # at lsfrm (aitken) and lstoo (accum) with opposite signs. new_q = q new_qqcw = qqcw - for iq in range(int(LSPECFRMA_CSIZXF.shape[0])): - lsfrm = int(LSPECFRMA_CSIZXF[iq]) # aitken pcnst idx (interstitial) - lstoo = int(LSPECTOOA_CSIZXF[iq]) # accum pcnst idx - lsfrm_c = int(LSPECFRMC_CSIZXF[iq]) - lstoo_c = int(LSPECTOOC_CSIZXF[iq]) + for iq in range(int(tb.csizxf_frma.shape[0])): + lsfrm = int(tb.csizxf_frma[iq]) # aitken state idx (interstitial) + lstoo = int(tb.csizxf_tooa[iq]) # accum state idx + lsfrm_c = int(tb.csizxf_frmc[iq]) + lstoo_c = int(tb.csizxf_tooc[iq]) if iq == 0: # Number tracer pair — total delta is computed by net of the @@ -444,7 +501,8 @@ def _compute_dgn_v2n(num: jnp.ndarray, drv: jnp.ndarray, def calcsize(state: dict[str, Any], params=None, config=None, *, do_aitacc_transfer: bool = True, - bug_compat_stale_dumfac: bool = False) -> dict[str, Any]: + bug_compat_stale_dumfac: bool = False, + tables: CalcsizeTables | None = None) -> dict[str, Any]: """Apply size redistribution. ADR-009 entry point. Args: @@ -457,8 +515,13 @@ def calcsize(state: dict[str, Any], params=None, config=None, stops after the per-mode adjustment — matches the Fortran ``do_aitacc_transfer_in=.false.`` reference at ``tests/reference/per_process_no_aitacc/``. + tables: mode/species tables, ``None`` (default) = the E3SM + MAM4-MOM constants — bit-identical to the pre-parameter + behaviour. The CAM driver passes topology-derived tables + with indices in ITS state coordinate (plan 025 G4b). """ del params, config + tb = _E3SM_TABLES if tables is None else tables q = jnp.asarray(state["q"], dtype=jnp.float64) qqcw = jnp.asarray(state["qqcw"], dtype=jnp.float64) @@ -467,16 +530,16 @@ def calcsize(state: dict[str, Any], params=None, config=None, # but calcsize derives its own new value below. # Index tables and per-(mode, slot) species properties. - lmass_idx = jnp.asarray(INDEX_TABLES.lmassptr_amode, dtype=jnp.int32) - lmass_idx_cw = jnp.asarray(INDEX_TABLES.lmassptrcw_amode, dtype=jnp.int32) - numptr = jnp.asarray(INDEX_TABLES.numptr_amode, dtype=jnp.int32) - numptr_cw = jnp.asarray(INDEX_TABLES.numptrcw_amode, dtype=jnp.int32) - slot_mask = jnp.asarray(SLOT_VALID, dtype=jnp.float64) - per_slot_density = jnp.asarray(PER_SLOT_DENSITY) + lmass_idx = jnp.asarray(tb.lmassptr, dtype=jnp.int32) + lmass_idx_cw = jnp.asarray(tb.lmassptrcw, dtype=jnp.int32) + numptr = jnp.asarray(tb.numptr, dtype=jnp.int32) + numptr_cw = jnp.asarray(tb.numptrcw, dtype=jnp.int32) + slot_mask = jnp.asarray(tb.slot_valid, dtype=jnp.float64) + per_slot_density = jnp.asarray(tb.per_slot_density) # Per-mode bound constants (broadcast as (m,)). - v2nxx = jnp.asarray(VOLTONUMBHI_AMODE) - v2nyy = jnp.asarray(VOLTONUMBLO_AMODE) + v2nxx = jnp.asarray(tb.voltonumbhi) + v2nyy = jnp.asarray(tb.voltonumblo) if do_aitacc_transfer: # The Fortran deliberately disables the size bounds on the two modes # taking part in the aitken<->accum transfer, so the transfer block -- @@ -491,18 +554,18 @@ def calcsize(state: dict[str, Any], params=None, config=None, # Omitting it clamped number where the reference does not. # do_aitacc_transfer is a Python bool, so this branch is static under # jit and costs nothing at trace time. - v2nxx = v2nxx.at[AITKEN_MODE_IDX].divide(1.0e6) - v2nyy = v2nyy.at[ACCUM_MODE_IDX].multiply(1.0e6) + v2nxx = v2nxx.at[tb.nait].divide(1.0e6) + v2nyy = v2nyy.at[tb.nacc].multiply(1.0e6) # Both trees recompute the relaxed bounds AFTER that adjustment (the "NEW" # comments at CAM :559-560 / E3SM :759-760), so the relaxed pair inherits # the turned-off bounds. With do_aitacc_transfer False these derive from # the untouched values, matching the Fortran's pre-branch assignment. v2nxxrl = v2nxx / _FRELAXADJ v2nyyrl = v2nyy * _FRELAXADJ - dgnxx = jnp.asarray(DGNUMHI_AMODE) - dgnyy = jnp.asarray(DGNUMLO_AMODE) - dumfac = jnp.asarray(DUMFAC_AMODE) - voltonumb_amode = jnp.asarray(VOLTONUMB_AMODE) + dgnxx = jnp.asarray(tb.dgnumhi) + dgnyy = jnp.asarray(tb.dgnumlo) + dumfac = jnp.asarray(tb.dumfac) + voltonumb_amode = jnp.asarray(tb.voltonumb) # Adjustment time scale (Fortran lines 626–631). tadj = jnp.maximum(_TADJ_S, deltat) @@ -565,7 +628,7 @@ def calcsize(state: dict[str, Any], params=None, config=None, q_post_transfer, qqcw_post_transfer, ixfer_ait2acc, ixfer_acc2ait) = _apply_aitacc_transfer( num_a_final, num_c_final, drv_a, drv_c, q, qqcw, - deltat, tadj_inv, + deltat, tadj_inv, tb, ) xfer_fired = ixfer_ait2acc | ixfer_acc2ait else: @@ -577,7 +640,7 @@ def calcsize(state: dict[str, Any], params=None, config=None, # When drv <= 0 the Fortran loop keeps the per-mode defaults # (dgnum_amode, voltonumb_amode) that were set at the top of the loop. # We mirror that with a final jnp.where fallback. - dgnum_amode = jnp.asarray(DGNUM_AMODE) + dgnum_amode = jnp.asarray(tb.dgnum) dgncur_a_new, v2ncur_a_new = _compute_dgn_v2n( num_a_final, drv_a, v2nxx, v2nyy, dgnxx, dgnyy, dumfac, @@ -619,21 +682,21 @@ def calcsize(state: dict[str, Any], params=None, config=None, # The Fortran comment "! currently inactive" at :933 describes a regime in # which no transfer fires, not a disabled code path. if do_aitacc_transfer: - v2nhi_raw = jnp.asarray(VOLTONUMBHI_AMODE) - v2nlo_raw = jnp.asarray(VOLTONUMBLO_AMODE) - dgnhi_raw = jnp.asarray(DGNUMHI_AMODE) - dgnlo_raw = jnp.asarray(DGNUMLO_AMODE) + v2nhi_raw = jnp.asarray(tb.voltonumbhi) + v2nlo_raw = jnp.asarray(tb.voltonumblo) + dgnhi_raw = jnp.asarray(tb.dgnumhi) + dgnlo_raw = jnp.asarray(tb.dgnumlo) if bug_compat_stale_dumfac: # The value CAM is left holding: the last mode's. - dumfac_post = jnp.full_like(jnp.asarray(DUMFAC_AMODE), - float(DUMFAC_AMODE[-1])) + dumfac_post = jnp.full_like(jnp.asarray(tb.dumfac), + float(tb.dumfac[-1])) else: - dumfac_post = jnp.asarray(DUMFAC_AMODE) + dumfac_post = jnp.asarray(tb.dumfac) # Only the two transfer lanes are rewritten. - lane = np.zeros(len(NSPEC_AMODE), dtype=bool) - lane[AITKEN_MODE_IDX] = True - lane[ACCUM_MODE_IDX] = True + lane = np.zeros(len(tb.nspec_amode), dtype=bool) + lane[tb.nait] = True + lane[tb.nacc] = True lane = jnp.asarray(lane) sel = jnp.asarray(xfer_fired)[..., None] & lane diff --git a/mam4_jax/physics/wateruptake.py b/mam4_jax/physics/wateruptake.py index 169664e..8d6d81f 100644 --- a/mam4_jax/physics/wateruptake.py +++ b/mam4_jax/physics/wateruptake.py @@ -66,6 +66,33 @@ _H2OMMR_IDX: int = 0 +class WateruptakeTables: + """Every mode/species table wateruptake reads, as one bundle. + + The default (`_E3SM_TABLES`, from the module constants above) keeps + the E3SM path bit-identical; the CAM driver builds instances from a + `Topology` with indices in its own state coordinate (plan 025 G4b). + """ + + def __init__(self, *, lmassptr, slot_valid, per_slot_density, + per_slot_hygro, sigmag, rhcrystal, rhdeliques): + self.lmassptr = np.asarray(lmassptr) + self.slot_valid = np.asarray(slot_valid) + self.per_slot_density = np.asarray(per_slot_density) + self.per_slot_hygro = np.asarray(per_slot_hygro) + self.sigmag = np.asarray(sigmag) + self.rhcrystal = np.asarray(rhcrystal) + self.rhdeliques = np.asarray(rhdeliques) + + +_E3SM_TABLES = WateruptakeTables( + lmassptr=INDEX_TABLES.lmassptr_amode, slot_valid=SLOT_VALID, + per_slot_density=PER_SLOT_DENSITY, per_slot_hygro=PER_SLOT_HYGRO, + sigmag=SIGMAG_AMODE, rhcrystal=RHCRYSTAL_AMODE, + rhdeliques=RHDELIQUES_AMODE, +) + + def _safe_div(numer, denom, floor: float, fallback): """Return ``numer / denom`` where ``denom > floor``, else ``fallback``. @@ -77,12 +104,42 @@ def _safe_div(numer, denom, floor: float, fallback): return jnp.where(denom > floor, numer / safe_denom, fallback) -def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, Any]: +def wateruptake(state: dict[str, Any], params=None, config=None, + *, tables: WateruptakeTables | None = None, + qv=None, strat=None) -> dict[str, Any]: """Compute aerosol equilibrium water uptake. ADR-009 entry point. See module docstring for the ``state`` dict contract. + + ``tables``: mode/species tables; ``None`` (default) = the E3SM + MAM4-MOM constants — bit-identical to the pre-parameter behaviour. + ``qv``: water-vapor mass mixing ratio; ``None`` (default) reads + ``q[..., 0]`` (the E3SM box contract, where slot 0 is Q). The CAM + driver keeps water vapor OUTSIDE its aerosol window and passes it + explicitly. + + ``strat``: CAM's stratospheric-sulfate water uptake + (``modal_aero_wateruptake_sub``'s ``modal_strat_sulfate .and. + k < troplev`` branch, CESM3 modal_aero_wateruptake.F90:583-591 — + the box driver sets its tropopause above the single level, so under + ``strat`` the branch is live EVERYWHERE). ``None`` (default) = the + Köhler + hysteresis path only, bit-identical to before. Otherwise a + dict with: + + * ``so4_slot``: per-mode slot index of the so4 species on the slot + axis (−1 = mode has none; its ``so4dryvol`` is then 0 and the + formula collapses to a dry particle); + * ``so4specdens``: sulfate density (kg/m³); + * ``wtpct``, ``sulden``: (..., nmodes) — the Tabazadeh composition + (weight % H2SO4) and solution density (g/cm³) from + :func:`mam4_jax.physics.strat_sulfate.calc_h2so4_equilib_mixrat`. + + The wet volume is then solution volume from the wt% composition: + ``(dryvol − so4dryvol) + so4dryvol·ρ_so4/(sulden·wtpct·10)``, floored + at ``dryvol`` — no Köhler, no hysteresis (upstream behaviour). """ - del params, config # All constants live in mam4_jax.core.data / .constants. + del params, config + tb = _E3SM_TABLES if tables is None else tables q = jnp.asarray(state["q"], dtype=jnp.float64) dgncur_a = jnp.asarray(state["dgncur_a"], dtype=jnp.float64) @@ -98,17 +155,17 @@ def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, An # For unused slots (lmassptr_amode == -1) we use index 0 then zero out # the result via SLOT_VALID — this keeps every contribution but ignores # unused species. - lmass_idx = jnp.asarray(INDEX_TABLES.lmassptr_amode, dtype=jnp.int32) - safe_idx = jnp.where(jnp.asarray(SLOT_VALID), lmass_idx, 0) - slot_mask = jnp.asarray(SLOT_VALID, dtype=jnp.float64) + lmass_idx = jnp.asarray(tb.lmassptr, dtype=jnp.int32) + safe_idx = jnp.where(jnp.asarray(tb.slot_valid), lmass_idx, 0) + slot_mask = jnp.asarray(tb.slot_valid, dtype=jnp.float64) # raer[..., m, s]: contribution of species (m, s) to mode m, zeroed # for invalid slots so the sums below are unaffected. q_gathered = jnp.take(q, safe_idx, axis=-1) # (..., m, s) raer = q_gathered * slot_mask # (..., m, s) - per_slot_density = jnp.asarray(PER_SLOT_DENSITY) # (m, s) - per_slot_hygro = jnp.asarray(PER_SLOT_HYGRO) # (m, s) + per_slot_density = jnp.asarray(tb.per_slot_density) # (m, s) + per_slot_hygro = jnp.asarray(tb.per_slot_hygro) # (m, s) # Mass / dry-volume / volume-weighted hygro per mode. maer = jnp.sum(raer, axis=-1) # (..., m) @@ -124,7 +181,7 @@ def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, An hygro = _safe_div(hygro_volwgt, dryvolmr, 1.0e-30, spechygro_1) # (..., m) # Per-mode geometric quantities (Fortran lines 310–326). - sigmag = jnp.asarray(SIGMAG_AMODE) # (m,) + sigmag = jnp.asarray(tb.sigmag) # (m,) alnsg = jnp.log(sigmag) v2ncur_a = 1.0 / ((_PI / 6.0) * dgncur_a ** 3 * jnp.exp(4.5 * alnsg ** 2)) # (..., m) @@ -138,7 +195,7 @@ def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, An # Step 2 — relative humidity (Fortran lines 333–362). # --------------------------------------------------------------------- - h2ommr = q[..., _H2OMMR_IDX] + h2ommr = q[..., _H2OMMR_IDX] if qv is None else jnp.asarray(qv) qs = qsat_water(t, pmid) rh = jnp.where(qs > h2ommr, h2ommr / jnp.maximum(qs, 1e-30), 0.98) @@ -174,8 +231,8 @@ def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, An # rh < rhcrystal → collapse to dry # rhcrystal ≤ rh < rhdeliques → linear interpolation # rh ≥ rhdeliques → use the Köhler result as-is - rhcrystal = jnp.asarray(RHCRYSTAL_AMODE) - rhdeliques = jnp.asarray(RHDELIQUES_AMODE) + rhcrystal = jnp.asarray(tb.rhcrystal) + rhdeliques = jnp.asarray(tb.rhdeliques) hystfac = 1.0 / jnp.maximum(1.0e-5, rhdeliques - rhcrystal) below_crystal = rh_pm < rhcrystal @@ -193,6 +250,30 @@ def wateruptake(state: dict[str, Any], params=None, config=None) -> dict[str, An wetrad = jnp.where(below_crystal, dryrad, jnp.where(in_hysteresis, wetrad_h, wetrad_q)) + if strat is not None: + # CAM stratospheric-sulfate water (see docstring). so4dryvol is + # the single-particle so4 dry volume, calcsize's normalisation + # (modal_aero_calcsize.F90:1571-1576): + # so4dryvol = dryvol * so4dryvolmr/dryvolmr (0 below 1e-31) + so4_slot = np.asarray(strat["so4_slot"]) + nmode = raer.shape[-1] if raer.ndim == 2 else raer.shape[-2] + so4dryvolmr = jnp.zeros_like(dryvolmr) + for m in range(len(so4_slot)): + if so4_slot[m] >= 0: + so4dryvolmr = so4dryvolmr.at[..., m].set( + jnp.maximum(raer[..., m, int(so4_slot[m])], 0.0) + / strat["so4specdens"]) + safe_dvmr = jnp.where(dryvolmr > 1.0e-31, dryvolmr, 1.0) + so4dryvol = jnp.where(so4dryvolmr > 1.0e-31, + dryvol * so4dryvolmr / safe_dvmr, 0.0) + wetvol_s = ((dryvol - so4dryvol) + + so4dryvol * strat["so4specdens"] + / (jnp.asarray(strat["sulden"]) + * jnp.asarray(strat["wtpct"]) * 10.0)) + wetvol = jnp.maximum(wetvol_s, dryvol) + wetrad = jnp.maximum((wetvol / _PI43) ** _THIRD, dryrad) + wtrvol = jnp.maximum(wetvol - dryvol, 0.0) + # Outputs (Fortran lines 469–476). dgncur_awet = dgncur_a * (wetrad / dryrad) qaerwat = RHOH2O * naer * wtrvol diff --git a/tests/reference/cam_box/README.md b/tests/reference/cam_box/README.md new file mode 100644 index 0000000..07b6267 --- /dev/null +++ b/tests/reference/cam_box/README.md @@ -0,0 +1,25 @@ +# CAM box-model reference trajectories + +Generated from `mam-box-fortran` **fixdumfac** builds (the JAX calcsize +uses the correct per-mode `dumfac` by default; the non-fixdumfac builds +reproduce upstream CAM's stale-scalar bug — see +`mam-box-fortran/docs/bugs/BUG-cam-calcsize-stale-dumfac.md` and +`calcsize(bug_compat_stale_dumfac=True)`): + + cd mam-box-fortran + ./build/build_cam.sh --fix-dumfac + ./build/build_cam.sh --fix-dumfac --mam5 + build/cam-mam4-fixdumfac/mam_box_cam.exe 0.9 nostrat 30 120 all mam4 no_acc_crs + build/cam-mam4-fixdumfac/mam_box_cam.exe 0.9 strat 30 120 all mam4 no_acc_crs + build/cam-mam5-fixdumfac/mam_box_cam.exe 0.9 nostrat 30 120 all mam5 no_acc_crs + build/cam-mam5-fixdumfac/mam_box_cam.exe 0.9 strat 30 120 all mam5 no_acc_crs + +(each run writes `mam_box_cam.out` in its cwd; the four are committed +here as `_.out`). Namelist: all defaults (T=273 K, p=1e5 Pa, +RH=0.9, dt=30 s, 120 steps, numc = 1e8/1e9/1e5/1 (+1e4 mode 5), so4frac +1/1/1/0, qso2=1e-7, qh2so4=1e-11 vmr, SO2→H2SO4 1e-5 /s). + +Columns are `es14.6` — SEVEN significant digits — except `totS_mol` +(`es24.16`, full precision). Per-tracer comparisons therefore bottom out +at ~5e-7 relative (the print floor); `totS` is the machine-precision +handle and agrees with the JAX driver at ~4.5e-15 on all four runs. diff --git a/tests/reference/cam_box/mam4_nostrat.out b/tests/reference/cam_box/mam4_nostrat.out new file mode 100644 index 0000000..c9b7a39 --- /dev/null +++ b/tests/reference/cam_box/mam4_nostrat.out @@ -0,0 +1,121 @@ +#step num_a1 num_a2 num_a3 so4_a1 so4_a2 so4_a3 h2so4 dgn_a1 dgnwet_a1 wetdens_a1 so2 totS_mol num_a5 so4_a5 + 1 7.888318E+07 7.253410E+10 7.836255E+04 4.608142E-10 1.900591E-10 2.750395E-09 1.316848E-14 1.100000E-07 1.942354E-07 1.139857E+03 2.211061E-07 3.4808366689360336E-09 0.000000E+00 0.000000E+00 + 2 7.888302E+07 7.781456E+10 7.836255E+04 4.627754E-10 2.152252E-10 2.750478E-09 7.836156E-11 1.100157E-07 1.942635E-07 1.139856E+03 2.210397E-07 3.4808366689360336E-09 0.000000E+00 0.000000E+00 + 3 7.888285E+07 1.611556E+11 7.836255E+04 4.662347E-10 4.226948E-10 2.750626E-09 1.546190E-14 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3.4791840608522747E-09 7.836255E+03 6.373765E-12 diff --git a/tests/test_cam_driver.py b/tests/test_cam_driver.py new file mode 100644 index 0000000..a02cf17 --- /dev/null +++ b/tests/test_cam_driver.py @@ -0,0 +1,161 @@ +"""End-to-end CAM driver vs the Fortran box model — plan 025 G4b/G5. + +Reference: ``tests/reference/cam_box/*.out`` — four 120-step trajectories +from the ``mam-box-fortran`` **fixdumfac** builds (see the README there): +{cam_mam4, cam_mam5} × {tropospheric, stratospheric}, all-default +namelist. This is the first time MAM5 physics runs against an independent +reference. + +Bars: the reference prints tracers at SEVEN significant digits +(``es14.6``), so per-tracer parity bottoms out at ~5e-7 relative — gated +at 2e-6. The one full-precision column, total sulfur ``totS_mol`` +(``es24.16``), is the machine-precision handle: measured 4.5e-15 on all +four runs, gated at 1e-13. + +Reference-faithful settings baked into the driver defaults: + +* ``n_substeps = 1`` — the reference box is CAM-faithful (no + sub-stepping). The A6 measurement (this file's convergence test, and + plan 025 §7) shows first-order splitting error: ~60-78% from converged + at dt=30 s, halving per doubling of substeps. Defaults reproduce the + reference (the #75-review convention); hosts should pass + ``n_substeps >= 8`` for accuracy. +* ``reseed_dgnwet_each_step = True`` — the box time-manager shim's + ``is_first_step()`` is true EVERY step, so the reference recomputes + sulfeq from fresh post-calcsize dry diameters each step; production + CAM's lagged behaviour is ``False``. +""" +from __future__ import annotations + +from pathlib import Path + +import jax.numpy as jnp +import numpy as np +import pytest + +import mam4_jax # noqa: F401 +from mam4_jax.core.cam_params import CAM_PARAMS +from mam4_jax.core.cam_topologies import CAM_MAM4, CAM_MAM5 +import mam4_jax.coupling.cam_driver as cd +from mam4_jax.physics.cam_saturation import qsat_cam + +REF_DIR = Path(__file__).resolve().parent / "reference" / "cam_box" + +NL = dict(temp=273.0, press=1.0e5, rh=0.9, dt=30.0, nstep=120, + numc=[1.0e8, 1.0e9, 1.0e5, 1.0e0], numc5=1.0e4, + so4frac=[1.0, 1.0, 1.0, 0.0], qso2=1.0e-7, qh2so4=1.0e-11) + + +def build_ic(topo): + """The box driver's initial state (mam_box_driver_cam.F90:279-345): + number from the namelist, so4 mass CONSISTENT with each mode's + prescribed size (calcsize silently rescales inconsistent pairs), + gases vmr→mmr, qv from RH via the table qsat.""" + tb = cd._cam_tables(topo) + p = CAM_PARAMS[topo.name] + rho = NL["press"] / (cd._RAIR * NL["temp"]) + q = np.zeros(p["gas_pcnst"]) + for m in range(topo.nmodes): + numkg = (NL["numc"][m] if m < 4 else NL["numc5"]) / rho + q[tb.num_ptr[m]] = numkg + dg, sg = topo.dgnum_amode[m], topo.sigmag_amode[m] + tmpvol = numkg * (np.pi / 6.0) * dg ** 3 * np.exp(4.5 * np.log(sg) ** 2) + if tb.lptr_so4[m] >= 0: + frac = 1.0 if m == 4 else NL["so4frac"][m] + dens = topo.specdens_amode[topo.specname_amode.index("so4")] + q[tb.lptr_so4[m]] = frac * tmpvol * dens + names = p["cnst_names"] + q[names.index("H2SO4")] = (NL["qh2so4"] + * p["adv_mass"][names.index("H2SO4")] + / p["mwdry"]) + q[names.index("SO2")] = (NL["qso2"] + * p["adv_mass"][names.index("SO2")] + / p["mwdry"]) + _es, qs = qsat_cam(jnp.asarray(NL["temp"]), jnp.asarray(NL["press"])) + nm = topo.nmodes + return { + "q": jnp.asarray(q), "qv": jnp.asarray(NL["rh"] * float(qs)), + "t": jnp.asarray(NL["temp"]), "pmid": jnp.asarray(NL["press"]), + "zm": jnp.asarray(500.0), "pblh": jnp.asarray(1000.0), + "dgncur_a": jnp.zeros(nm), "dgncur_awet": jnp.zeros(nm), + "wetdens": jnp.zeros(nm), "deltat": jnp.asarray(NL["dt"]), + } + + +def load_ref(tag): + rows = [] + with open(REF_DIR / f"{tag}.out") as f: + for line in f: + if not line.startswith("#"): + rows.append([float(x) for x in line.split()[1:]]) + return np.asarray(rows) + + +CASES = [("mam4_nostrat", CAM_MAM4, False), ("mam4_strat", CAM_MAM4, True), + ("mam5_nostrat", CAM_MAM5, False), ("mam5_strat", CAM_MAM5, True)] + + +@pytest.mark.parametrize("tag,topo,strat", CASES) +def test_box_trajectory_matches_fortran(tag, topo, strat) -> None: + tb = cd._cam_tables(topo) + names = CAM_PARAMS[topo.name]["cnst_names"] + adv = np.asarray(tb.adv_mass) + ref = load_ref(tag) + _, traj = cd.cam_run_timesteps(build_ic(topo), NL["nstep"], + topology=topo, strat=strat) + q = np.asarray(traj["q"]) + cols = [ + ("num_a1", q[:, tb.num_ptr[0]]), ("num_a2", q[:, tb.num_ptr[1]]), + ("num_a3", q[:, tb.num_ptr[2]]), + ("so4_a1", q[:, tb.lptr_so4[0]]), ("so4_a2", q[:, tb.lptr_so4[1]]), + ("so4_a3", q[:, tb.lptr_so4[2]]), + ("h2so4", q[:, names.index("H2SO4")]), + ("dgn_a1", np.asarray(traj["dgncur_a"])[:, 0]), + ("dgnwet_a1", np.asarray(traj["dgncur_awet"])[:, 0]), + ("wetdens_a1", np.asarray(traj["wetdens"])[:, 0]), + ("so2", q[:, names.index("SO2")]), + ] + for j, (name, mine) in enumerate(cols): + np.testing.assert_allclose( + mine, ref[:, j], rtol=2e-6, atol=0.0, + err_msg=f"{tag}: {name} left the reference's 7-digit print " + f"floor (~5e-7)") + if topo.nmodes >= 5: + np.testing.assert_allclose(q[:, tb.num_ptr[4]], ref[:, 12], rtol=2e-6) + np.testing.assert_allclose(q[:, tb.lptr_so4[4]], ref[:, 13], rtol=2e-6) + + # Full-precision handle: total sulfur, machine epsilon over 120 steps. + s_slots = [j for j, n in enumerate(names) + if n in ("H2SO4", "SO2") or n.rsplit("_", 1)[0] == "so4"] + totS = (q[:, s_slots] / adv[s_slots]).sum(axis=1) + np.testing.assert_allclose( + totS, ref[:, 11], rtol=1e-13, + err_msg=f"{tag}: full-precision total sulfur diverged") + + +def test_substepping_moves_toward_convergence() -> None: + """A6: the splitting error is first-order — more substeps must move + the answer monotonically toward the converged limit (measured at + dt=30 s: ~60% from converged at n=1 on accum number, halving per + doubling). 20 steps and n ∈ {1, 2, 4} keep this cheap while pinning + both the direction and the rough factor-two reduction.""" + topo = CAM_MAM4 + tb = cd._cam_tables(topo) + finals = {} + for n in (1, 2, 4, 8): + st, _ = cd.cam_run_timesteps(build_ic(topo), 20, topology=topo, + strat=False, n_substeps=n) + finals[n] = float(st["q"][tb.num_ptr[0]]) + err = {n: abs(finals[n] - finals[8]) for n in (1, 2, 4)} + assert err[1] > err[2] > err[4] > 0.0 + assert err[2] < 0.75 * err[1] and err[4] < 0.75 * err[2] + + +def test_reference_defaults_are_reference_faithful() -> None: + """The #75-review convention: defaults reproduce the reference. + n_substeps defaults to 1 (the box is un-substepped CAM) and the + wateruptake reseed defaults to the box shim's every-step behaviour.""" + import inspect + sig = inspect.signature(cd.cam_run_step) + assert sig.parameters["n_substeps"].default == 1 + assert sig.parameters["reseed_dgnwet_each_step"].default is True From b8fcac4ab971f9bbe0ce38217f43dfbc1fc08d6d Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 22:30:23 -0700 Subject: [PATCH 18/19] =?UTF-8?q?feat(cam):=20default=20n=5Fsubsteps=20=3D?= =?UTF-8?q?=2016=20=E2=80=94=20ADR-021=20(plan=20025=20A6=20resolved)?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Owner decision 2026-08-26: CAM's un-substepped sequential splitting is 26-78% from the converged answer at dt = 30 s with nucleation active (first-order: halves per doubling), so shipping it as the default answer was judged worse than deviating from the defaults-reproduce-the-reference convention. n = 16 lands at ~1.4-4.4% for 16x cost. - cam_run_step / cam_run_timesteps default n_substeps 1 -> 16, with the measured table and the ADR pointer in the docstring. - ADR-021 records the decision, the measurement, the convention deviation, and the alternatives (1: known-O(50%) answers; 8: still 4-13%; adaptive: the diffrax branch's approach, out of scope). - Reference parity is opt-in and pinned: every parity test passes n_substeps = 1 explicitly; test_documented_defaults locks the default value and reseed_dgnwet_each_step alongside it. Full suite green (270). --- docs/KEY_DECISIONS.md | 29 ++++++++++++++++++++++++++ docs/plans/025-cam-driver.md | 15 +++++++------ mam4_jax/coupling/cam_driver.py | 21 +++++++++++++++---- tests/test_cam_driver.py | 37 ++++++++++++++++++++------------- 4 files changed, 76 insertions(+), 26 deletions(-) diff --git a/docs/KEY_DECISIONS.md b/docs/KEY_DECISIONS.md index 077046d..716bdfd 100644 --- a/docs/KEY_DECISIONS.md +++ b/docs/KEY_DECISIONS.md @@ -335,3 +335,32 @@ Status values: **Accepted**, **Proposed**, **Superseded by ADR-NNN**. - **Keep the static per-call argument.** Rejected: it is the recompile-per-value and non-differentiable path, and it made the config surface two-headed (global + static kwarg) for one number. - **Put everything, selectors included, in one struct.** Rejected: `backend` and `mdo_*` must be static to select traced code; mixing them in would either force `static_argnums` on the whole struct — undoing the traced-leaf benefit — or require a `flax.struct.field(pytree_node=False)` dependency the package does not carry. - **Drop the `configure_*` globals entirely in favour of `params`.** Rejected for this PR: it is a breaking change for existing hosts and unrelated to pcarbon aging. Worth revisiting once `params` has usage. + +--- + +## ADR-021 — The CAM driver defaults to `n_substeps = 16`, deviating from reference-faithful defaults + +- **Status:** Accepted 2026-08-26 (owner: "I think 16 is the better number but we need to document it"). Plan 025 assumption A6, resolved. Introduced on `feat/cam-driver` (PR [#74](https://github.com/reflective-org/MAM4-JAX/pull/74)). +- **Context:** CAM couples MAM microphysics as an UN-SUBSTEPPED sequential chain (gasaerexch → newnuc → coag once per Δt; `aero_model.F90:1202-1247`), and that splitting does not converge while nucleation is active — nucleation and condensation compete for the same H₂SO₄ within the step, and the sequential split resolves the competition wrongly at coarse Δt. The Fortran box study measured a **2.08×** spread in accumulation sulfate across dt 120 s → 1.875 s (vs 1.3 % with nucleation off). The JAX driver (`coupling/cam_driver.py:cam_run_step`) wraps the WHOLE per-step physics in a substep loop, so `n_substeps = n` is semantically identical to running the box at `Δt/n`. +- **Measurement** (default scenario, dt = 30 s, error vs `n_substeps = 32`): + + | n_substeps | num_a2 | num_a1 | so4_a1 | h2so4 | cost | + |---|---|---|---|---|---| + | 1 (= CAM itself) | 26 % | 60 % | 57 % | 78 % | 1× | + | 2 | 16 % | 34 % | 31 % | 51 % | 2× | + | 4 | 9 % | 17 % | 16 % | 27 % | 4× | + | 8 | 4 % | 8 % | 7 % | 13 % | 8× | + | **16 (default)** | **1.4 %** | **2.5 %** | **2.2 %** | **4.4 %** | 16× | + + First-order convergence: the error halves per doubling; cost is linear. +- **Decision:** + 1. **`cam_run_step` / `cam_run_timesteps` default `n_substeps = 16`.** This is a deliberate deviation from the repo convention that defaults reproduce the reference (established in the PR #75 review): CAM's own behaviour (`n_substeps = 1`) is 26–78 % from the converged answer at a 30 s step, and shipping a known-O(50 %) configuration as the default answer was judged worse than deviating from the reference. 16 lands in the ~1.4–4.4 % band. + 2. **Reference parity is opt-in and pinned:** every parity test passes `n_substeps = 1` explicitly, and `tests/test_cam_driver.py` locks both the default value and the convergence direction/rate. + 3. The knob stays fully exposed; hosts trading accuracy for cost pick their own n with the table above. +- **Consequences:** + - A plain `cam_run_step(state)` is ~16× the reference's cost and does NOT bit-match the Fortran box; `n_substeps = 1` does (to the reference output's own 7-significant-digit print floor; total sulfur at 4.5e-15). + - The E3SM driver (`mam4_jax/driver.py`) is untouched — its amicphys path has its own substepping story (diffrax / ADR-013). +- **Alternatives considered:** + - **Default 1 (reference-faithful).** Rejected by the owner: this driver exists to produce usable answers, and the un-substepped splitting error dwarfs every other error source in the port by ~5 orders of magnitude. + - **Default 8.** Rejected: still 4–13 % from converged; 16's ~2 % is the first rung that is small against typical host-model uncertainty, at a cost that is still trivial for a box model. + - **Adaptive substepping.** Out of scope here (that is the diffrax branch's approach on the E3SM side); a fixed count keeps the CAM driver structurally faithful to "CAM at a finer dt". diff --git a/docs/plans/025-cam-driver.md b/docs/plans/025-cam-driver.md index cd3a234..3331a92 100644 --- a/docs/plans/025-cam-driver.md +++ b/docs/plans/025-cam-driver.md @@ -345,13 +345,12 @@ step within ~1 % of the converged answer on the reference scenario). | 8 | 4% | 8% | 7% | 13% | | 16 | 1.4% | 2.5% | 2.2% | 4.4% | - First-order splitting, exactly the Fortran study's 2.08x finding. **The - shipped default is `n_substeps = 1`** — A6 said "default ON", but the - #75-review convention (defaults reproduce the reference) takes - precedence: the reference is un-substepped, and a default that makes - plain runs ~60% different from every parity fixture repeats the - n_so4_monolayers mistake. Hosts should pass `n_substeps >= 8`; the - docstring and this table say so. ⚠ OWNER CALL: if A6's - "default ON" should win instead, it is a one-line change plus an ADR. + First-order splitting, exactly the Fortran study's 2.08x finding. + **RESOLVED 2026-08-26 — owner picked `n_substeps = 16` as the default** + ("I think 16 is the better number but we need to document it"), + accepting the deliberate deviation from the defaults-reproduce-the- + reference convention. Documented as **ADR-021** (with this table); + every parity test opts back into `n_substeps = 1` explicitly, and + `test_documented_defaults` locks the value. A6 is closed. 3. The E3SM path is bit-unchanged by the threading (the `tables=None` defaults are the same module constants; full suite green throughout). diff --git a/mam4_jax/coupling/cam_driver.py b/mam4_jax/coupling/cam_driver.py index 889cedf..0857a96 100644 --- a/mam4_jax/coupling/cam_driver.py +++ b/mam4_jax/coupling/cam_driver.py @@ -928,7 +928,7 @@ def _cam_wateruptake_tables(tb: _CamTables): ) -def cam_run_step(state, *, topology=None, strat=False, n_substeps=1, +def cam_run_step(state, *, topology=None, strat=False, n_substeps=16, do_calcsize=True, do_wateruptake=True, do_gasaerexch=True, do_newnuc=True, do_coag=True, so2_to_h2so4_rate=1.0e-5, @@ -938,9 +938,22 @@ def cam_run_step(state, *, topology=None, strat=False, n_substeps=1, """One CAM box-model step (mam_box_run_cam's loop body). Per SUBSTEP of ``deltat / n_substeps`` — sub-stepping wraps the WHOLE - physics (A6, owner-approved 2026-08-26), so ``n_substeps = n`` is - semantically identical to running the box at ``deltat/n``, the exact - quantity the Fortran dt-convergence study varied: + physics, so ``n_substeps = n`` is semantically identical to running + the box at ``deltat/n``, the exact quantity the Fortran + dt-convergence study varied. + + **``n_substeps`` defaults to 16 (ADR-021)** — a deliberate deviation + from the defaults-reproduce-the-reference convention, owner-decided + (plan 025 A6): CAM's un-substepped sequential splitting does not + converge while nucleation is active, and n = 1 (CAM's own behaviour, + and the reference box's) is 26-78%% from the converged answer at + dt = 30 s on the default scenario. The error is first-order (halves + per doubling); 16 lands at ~1.4-4.4%% for 16x cost. **Pass + ``n_substeps=1`` to reproduce CAM / the Fortran reference exactly** + — every parity test does. The full measured table is in ADR-021 and + plan 025 §7. + + The per-substep sequence: 1. SO2 → H2SO4 first-order conversion (the gas-chemistry stub, sulfur-mole-conserving by MW ratio; default rate 1e-5 /s = diff --git a/tests/test_cam_driver.py b/tests/test_cam_driver.py index a02cf17..1b94b8f 100644 --- a/tests/test_cam_driver.py +++ b/tests/test_cam_driver.py @@ -12,14 +12,13 @@ (``es24.16``), is the machine-precision handle: measured 4.5e-15 on all four runs, gated at 1e-13. -Reference-faithful settings baked into the driver defaults: - -* ``n_substeps = 1`` — the reference box is CAM-faithful (no - sub-stepping). The A6 measurement (this file's convergence test, and - plan 025 §7) shows first-order splitting error: ~60-78% from converged - at dt=30 s, halving per doubling of substeps. Defaults reproduce the - reference (the #75-review convention); hosts should pass - ``n_substeps >= 8`` for accuracy. +Reference-parity settings (and where the defaults deviate): + +* ``n_substeps = 1`` is passed EXPLICITLY by the parity tests — the + reference box is CAM-faithful (no sub-stepping). The package default + is 16 (ADR-021): the A6 measurement (this file's convergence test, + and plan 025 §7) shows first-order splitting error, ~26-78% from + converged at dt=30 s at n=1, halving per doubling. * ``reseed_dgnwet_each_step = True`` — the box time-manager shim's ``is_first_step()`` is true EVERY step, so the reference recomputes sulfeq from fresh post-calcsize dry diameters each step; production @@ -101,8 +100,11 @@ def test_box_trajectory_matches_fortran(tag, topo, strat) -> None: names = CAM_PARAMS[topo.name]["cnst_names"] adv = np.asarray(tb.adv_mass) ref = load_ref(tag) + # n_substeps=1: parity with the (un-substepped) reference. The + # package DEFAULT is 16 per ADR-021 — accuracy over reference-parity. _, traj = cd.cam_run_timesteps(build_ic(topo), NL["nstep"], - topology=topo, strat=strat) + topology=topo, strat=strat, + n_substeps=1) q = np.asarray(traj["q"]) cols = [ ("num_a1", q[:, tb.num_ptr[0]]), ("num_a2", q[:, tb.num_ptr[1]]), @@ -151,11 +153,18 @@ def test_substepping_moves_toward_convergence() -> None: assert err[2] < 0.75 * err[1] and err[4] < 0.75 * err[2] -def test_reference_defaults_are_reference_faithful() -> None: - """The #75-review convention: defaults reproduce the reference. - n_substeps defaults to 1 (the box is un-substepped CAM) and the - wateruptake reseed defaults to the box shim's every-step behaviour.""" +def test_documented_defaults() -> None: + """Two load-bearing defaults, each documented: + + * ``n_substeps = 16`` — ADR-021, the owner-decided DEVIATION from + the defaults-reproduce-the-reference convention: CAM's own + splitting is 26-78% from converged at dt=30 s, and shipping that + as the default answer was judged worse than deviating from the + reference. Parity tests opt back into 1 explicitly. + * ``reseed_dgnwet_each_step = True`` — the box reference's + behaviour (its is_first_step() is true every step); False is + production CAM's genuinely lagged wet diameter.""" import inspect sig = inspect.signature(cd.cam_run_step) - assert sig.parameters["n_substeps"].default == 1 + assert sig.parameters["n_substeps"].default == 16 assert sig.parameters["reseed_dgnwet_each_step"].default is True From 8a232f504460d3da0ad37ddcc8af66793436fcb7 Mon Sep 17 00:00:00 2001 From: Ali Akherati Date: Wed, 26 Aug 2026 22:33:19 -0700 Subject: [PATCH 19/19] docs: FEATURES + PROGRESS entries for the CAM-driver arc (rule #5) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit FEATURES.md gains a CESM/CAM-variant section (per-component status table with validation numbers and capture-tool pointers); PROGRESS.md records the 2026-08-25/26 arc — sulfeq cluster, G0-G5, ADR-021, the reference findings — noting it lives on feat/cam-driver (PR #74) while merges to main are held. --- docs/FEATURES.md | 16 ++++++++++++++++ docs/PROGRESS.md | 10 ++++++++++ 2 files changed, 26 insertions(+) diff --git a/docs/FEATURES.md b/docs/FEATURES.md index 20423e3..3982eec 100644 --- a/docs/FEATURES.md +++ b/docs/FEATURES.md @@ -35,6 +35,22 @@ Status legend: **planned**, **in progress**, **ported (validated)**, **deferred* | Constants and species table | `e3sm_src/modal_aero_data.F90`, `e3sm_src/shr_const_mod.F90` | compile-time + runtime indices hard-coded in `mam4_jax/data.py` (0-based, with sentinel `-1` for unused slots); provenance at `tests/reference/indices/reference.npz` | | Error function / special functions | `box_model_utils/error_function.F90`, `e3sm_src/shr_spfn_mod.F90` | use `jax.scipy.special` if available; otherwise port closed-form | +## CESM/CAM variant (plans 024/025, branch `feat/cam-driver`) + +The CAM code line shares leaf kernels with E3SM but none of the orchestration (`grep -rI amicphys` over CAM `src/` is empty). Reference: the sibling repo `mam-box-fortran` (CESM3 `cam6_4_187`), **fixdumfac** builds. All rows below are on `feat/cam-driver` (PR #74), not yet on `main`. + +| Feature | Fortran source | Status | +| --- | --- | --- | +| CAM topologies + parameters | read out of an initialised box model (not transcribable) | **landed** — `core/cam_topologies.py` (`cam_mam4`, `cam_mam5` incl. `coarse_strat`) + `core/cam_params.py` (per-type `specmw`, mechanism `adv_mass`, tracer names), both generated + sha-stamped; `tests/test_cam_{topology,params}.py` | +| Stratospheric sulfate equilibrium (`sulfeq` cluster) | `modal_aero_wateruptake.F90:895-1171` | **ported (validated)** — `physics/strat_sulfate.py`: Tabazadeh wt%, Ayers/Kulmala vapor pressure, dual Kelvin factors, + the reversible H2SO4 uptake consumer (`modal_aero_gasaerexch.F90:523-566`). Machine ε vs `tools/capture_sulfeq` (wtpct 1.3e-15, qeq 3.5e-14); upstream surf-tension interp bug preserved + written up | +| Mixed-phase table saturation (`estblf`/generic `qsat`) | `wv_saturation.F90` | **ported (validated)** — `physics/cam_saturation.py`; ~2× off the direct over-water formula at 200 K, which is why it exists separately | +| gasaerexch (SO4-only) | `modal_aero_gasaerexch.F90` | **ported (validated)** — `coupling/cam_driver.py`: third-variant uptake rates, fgain/reversible condensation, the legacy **8.0-monolayer** aging block, rename A1, tendency application. 1.1e-15 vs `tools/capture_gasaerexch`, both topologies | +| newnuc wrapper | `modal_aero_newnuc.F90:59-520` | **ported (validated)** — step-average H2SO4 reconstruction, table-qsat RH, cutoffs/floor/size constraints over the shared leafs. 2.0e-11 (ulp × J∝a¹⁰ amplification) vs `tools/capture_newnuc` | +| coag (`pair_option_acoag = 3`) | `modal_aero_coag.F90:73-990` | **ported (validated)** — three pairs, sequential three-branch number solves, aged-through aitken transfer with shell accounting, coag-side 8-monolayer aging, over the byte-identical `getcoags`. 6e-16 vs `tools/capture_coag`. Found + fixed en route: `shr_const_rgas` is the product 8314.467591, not 8314.46 | +| rename A1 (`no_acc_crs`) | `modal_aero_rename.F90:243-624` | **ported (validated)** — inside `cam_driver.py`; A2 (`acc_crs`) stays deferred (measured inert below `qso2` ~1e-5); references pinned `no_acc_crs` | +| calcsize / wateruptake topology threading | shared kernels | **landed** — optional `tables` bundles (E3SM default bit-identical); wateruptake gains `qv=` and the `strat=` wt%-composition water branch | +| CAM box driver | `mam_box_driver_cam.F90` | **ported (validated end-to-end)** — `cam_run_step`/`cam_run_timesteps`: SO2 stub → calcsize → sulfeq → wateruptake → mmr↔vmr → microphysics, substep loop wrapping the whole step (**default `n_substeps = 16`, ADR-021**; parity tests pin 1). 120 steps × {cam_mam4, cam_mam5} × {trop, strat}: every printed tracer at the reference's 7-digit print floor (~5e-7), total sulfur **4.5e-15**. `tests/test_cam_driver.py` | + ## Modes and species The MAM4-MOM (with `RAIN_EVAP_TO_COARSE_AERO`) reference configuration has four modes in this Fortran order (from `modal_aero_data.F90:104-109, 121-123`): diff --git a/docs/PROGRESS.md b/docs/PROGRESS.md index 3af9766..05689dc 100644 --- a/docs/PROGRESS.md +++ b/docs/PROGRESS.md @@ -5,6 +5,16 @@ A running, append-only log of project milestones. Most-recent entry on top. Upda Each entry: date, short title, links to commits / PRs, one-paragraph summary. --- +## 2026-08-25/26 — CAM driver: sulfeq cluster + full CAM chain, end-to-end validated; MAM5's first physics (branch `feat/cam-driver`) + +- PR: [#74](https://github.com/reflective-org/MAM4-JAX/pull/74) (open — owner is holding merges to `main`). Plan: `docs/plans/025-cam-driver.md` §6–7 (G0–G5, all done). Merged `main`@v0.4.0 and PR #73's topology branch into the branch en route. +- **What landed**: the complete CESM/CAM driver for the SO4-only box scope — see the new "CESM/CAM variant" section in `FEATURES.md` for the per-component table. Every component validated against fresh captures of the real Fortran (five new `tools/capture_*` in `mam-box-fortran`), both topologies, machine ε at each layer; end-to-end 120-step trajectories match the fixdumfac reference builds at the reference's own print floor with total sulfur at 4.5e-15. This is the first time `cam_mam5` (incl. `coarse_strat`) produced physics against an independent reference. +- **ADR-021**: `n_substeps` defaults to 16 (owner decision) — CAM's own un-substepped splitting is 26–78% from converged at dt=30 s with nucleation active; a deliberate, documented deviation from the defaults-reproduce-the-reference convention. Parity tests pin `n_substeps=1`. +- **Findings recorded**: the box reference's `is_first_step()` shim is true every step, so the lagged-wet-diameter sulfeq feedback does not exist in the reference (`reseed_dgnwet_each_step` exposes both behaviours); `shr_const_rgas` is the product 8314.467591 (the rounded 8314.46 cost 2e-6 in the coag number solves); upstream surf-tension interpolation bug in `calc_h2so4_equilib_mixrat` (written up in `mam-box-fortran/docs/bugs/`); CAM's `gas_aer_uptkrates` is a third variant, distinct from both E3SM ports. +- Suite: **270 passed**. + +--- + ## 2026-08-25 — Primary-carbon aging + float32-safe coagulation mass transfer (`main`)