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State-dependent equations of state: Mie-Gruneisen (linear and cubic Hugoniot), JWL and Vinet, with temperature, per-phase evaluation on the 5- and 6-equation models (#1811)
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‎.claude/rules/common-pitfalls.md‎

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@@ -60,6 +60,19 @@ covered in `docs/documentation/contributing.md`.
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QBMM/viscous and MHD HLLD, while both Lagrange bubble cases *complete* with out-of-tolerance
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answers. Measured 2026-08-29 on MI210. A compile-only check returns green, so any future attempt to
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drop these must run the tests, not just build.
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- **CCE OpenACC (19.0.0 through 21.0.2, `-O2`; `-O0`/`-O1` correct; OpenMP offload unaffected): a device
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routine that contains any `GPU_LOOP` (itself or in anything it calls) must be called with scalars,
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never with an array element as an actual argument.** Every `routine` level is affected, including the
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conforming `loop vector` inside `routine vector`. With both ingredients present the
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element is misaddressed: an `intent(in)` element reads as garbage, an `intent(out)` element is
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never written. Either ingredient alone is fine, which is why master's `s_compute_pressure(q%sf(j,k,l),...)`
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works (no loop) and `s_compute_mixture_coefficients` works (scalar actuals). PR #1811 added the
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Newton and RK4 loops to the EOS helpers and every call that passed `%sf(j,k,l)` or `blkmod1(k,l,q)`
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ended in `NaN(s) in timestep output` on the Frontier CCE OpenACC lanes only, bit-identical on every
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other backend. Fix: copy elements to locals before the call, receive into a local. 37-line
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reproducer and the bisection: sbryngelson/compiler-bugs `cce/acc-routine-element-by-reference`,
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MFC #1815. Do not "fix" it by deleting the `seq` directives instead: they are the idiom master
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uses in every device routine.
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- The same "call it from the loop body" rule covers `m_thermochem`: calling `get_species_*` from
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inside a `GPU_ROUTINE` rather than from the kernel gave CCE OpenMP a runtime
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`Memory access fault by GPU node-N ... Reason: Unknown` on the first step (exit 134), while every

‎docs/documentation/case.md‎

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@@ -732,6 +732,7 @@ To restart the simulation from $k$-th time step, see @ref running "Restarting Ca
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| `pi_inf_wrt` | Logical | Add the liquid stiffness function to the database |
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| `pres_inf_wrt` | Logical | Add the liquid stiffness to the formatted database |
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| `c_wrt` | Logical | Add the sound speed to the database |
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| `T_wrt` | Logical | Add each fluid's temperature to the database (needs `cv` > 0) |
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| `omega_wrt(i)` | Logical | Add the $i$-direction vorticity to the database |
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| `schlieren_wrt` | Logical | Add the numerical schlieren to the database|
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| `qm_wrt` | Logical | Add the Q-criterion to the database|

‎docs/documentation/contributing.md‎

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@@ -464,8 +464,8 @@ means supplying these, not grepping for `gammas`:
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| `f_pressure` / `s_compute_energy` | \f$p(e)\f$ and \f$E(p)\f$ |
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| `f_bulk_modulus` | \f$K(p)\f$ - every sound speed in MFC is \f$K/\rho\f$, differing only in how phases are mixed |
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| `s_compute_speed_of_sound` / `_avg` | that mixing: Wood's law, 6-equation, bubble-diluted |
467-
| `f_phase_internal_energy` | per-phase internal energy (6-equation model) |
468-
| `f_isentrope_exponent` / `f_isentrope_pressure` / `f_pressure_on_isentrope` | the isentrope \f$p + B = \textrm{const}\,\rho^n\f$ |
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| `s_phase_internal_energy` | per-phase internal energy (6-equation model) |
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| `f_isentrope_exponent` / `f_isentrope_pressure` | the isentrope \f$p + B = \textrm{const}\,\rho^n\f$ |
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| `f_sg_thermal` | the thermal law \f$p + B = (n-1)c_v\rho T\f$ |
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The first six are *mechanical* - they need only \f$p, \rho, e, c\f$. The last two are *caloric* and

‎examples/1D_isentropic_release/case.py‎

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"""
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Isentropic release of a fluid whose reference curve is an isentrope (JWL or Vinet): a Riemann problem
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between two states of the same fluid. Everything left of the contact keeps the left state's entropy,
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so the fan and the left star state must lie on the closed-form isentrope through (rho0, p0).
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"""
6+
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import argparse
8+
import json
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import math
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parser = argparse.ArgumentParser(description="1D JWL isentropic release")
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parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT")
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parser.add_argument("-N", type=int, default=400)
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parser.add_argument("--cfl", type=float, default=0.4)
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parser.add_argument("--eos", choices=["jwl", "vinet"], default="jwl", help="reference curve: both are isentropes")
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args = parser.parse_args()
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rho0, p0, rho_r, p_r = 1.0, 1.0, 0.3, 0.1
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if args.eos == "jwl":
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fluid = {f"fluid_pp(1)%jwl_{k}": v for k, v in {"a": 6.0, "b": 0.15, "r1": 4.0, "r2": 1.0, "omega": 0.3, "rho0": rho0}.items()}
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else:
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fluid = {f"fluid_pp(1)%vinet_{k}": v for k, v in {"k0": 2.0, "k0p": 4.0, "gruneisen": 0.3, "rho0": rho0}.items()}
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N, L, T_end = args.N, 1.0, 0.15
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c_max = math.sqrt((1.3 * p0 + 6.15) / rho0) # generous bound on c + |u| for either fit
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dt = args.cfl * (L / N) / c_max
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Nt = math.ceil(T_end / dt)
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dt = T_end / Nt
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case = {
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"run_time_info": "F",
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"x_domain%beg": 0.0,
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"x_domain%end": L,
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"m": N - 1,
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"n": 0,
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"p": 0,
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"dt": dt,
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"t_step_start": 0,
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"t_step_stop": Nt,
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"t_step_save": Nt,
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"num_patches": 2,
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"model_eqns": 2,
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"num_fluids": 1,
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"time_stepper": 3,
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"recon_type": "weno",
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"weno_order": 5,
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"weno_eps": 1.0e-16,
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"mapped_weno": "T",
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"riemann_solver": 2,
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"wave_speeds": 1,
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"avg_state": 2,
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"bc_x%beg": -3,
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"bc_x%end": -3,
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"format": 1,
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"precision": 2,
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"prim_vars_wrt": "T",
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"parallel_io": "F",
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"fluid_pp(1)%eos": args.eos,
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**fluid,
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}
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for pid, (x_c, rho, pres) in enumerate([(0.25, rho0, p0), (0.75, rho_r, p_r)], start=1):
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case.update(
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{
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f"patch_icpp({pid})%geometry": 1,
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f"patch_icpp({pid})%x_centroid": x_c,
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f"patch_icpp({pid})%length_x": 0.5 * L,
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f"patch_icpp({pid})%alpha_rho(1)": rho,
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f"patch_icpp({pid})%alpha(1)": 1.0,
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f"patch_icpp({pid})%vel(1)": 0.0,
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f"patch_icpp({pid})%pres": pres,
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}
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)
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print(json.dumps(case))

‎examples/1D_mg_acoustic/case.py‎

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"""
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Right-moving acoustic pulse in a single Mie-Gruneisen fluid at its reference state.
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A rectangle patch carries a simple-wave perturbation (drho, dp = c^2 drho, du = c drho/rho0), so
4+
only the right-going characteristic is excited; the harness tracks the centroid of drho against
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the general analytic c. Patches rather than an analytic IC: an IC expression is compiled in, and
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every distinct one costs the test suite a full rebuild.
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"""
8+
9+
import argparse
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import json
11+
import math
12+
13+
parser = argparse.ArgumentParser(description="1D Mie-Gruneisen acoustic pulse")
14+
parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT")
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parser.add_argument("-N", type=int, default=200)
16+
parser.add_argument("--cfl", type=float, default=0.4)
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parser.add_argument("--a", type=float, default=0.0, help="Gruneisen slope: Gamma_G = Gamma_0 + a mu")
18+
args = parser.parse_args()
19+
20+
rho0, p0, c0, s, gruneisen = 1.0, 1.0, 1.0, 1.5, 0.4
21+
c = math.sqrt(c0**2 + (1.0 + gruneisen) * p0 / rho0 + args.a * p0 / (rho0 * gruneisen)) # the frozen speed at the reference state
22+
amp, x0, width = 1.0e-4, 0.25, 0.1
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N, L, T_end = args.N, 1.0, 0.3
24+
dt = args.cfl * (L / N) / c
25+
Nt = math.ceil(T_end / dt)
26+
dt = T_end / Nt
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print(
29+
json.dumps(
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{
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"run_time_info": "F",
32+
"x_domain%beg": 0.0,
33+
"x_domain%end": L,
34+
"m": N - 1,
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"n": 0,
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"p": 0,
37+
"dt": dt,
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"t_step_start": 0,
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"t_step_stop": Nt,
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"t_step_save": Nt,
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"model_eqns": 2,
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"num_fluids": 1,
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"time_stepper": 3,
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"recon_type": "weno",
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"weno_order": 5,
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"weno_eps": 1.0e-16,
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"mapped_weno": "T",
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"riemann_solver": 2,
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"wave_speeds": 1,
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"avg_state": 2,
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"bc_x%beg": -3,
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"bc_x%end": -3,
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"format": 1,
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"precision": 2,
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"prim_vars_wrt": "T",
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"parallel_io": "F",
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"num_patches": 2,
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"patch_icpp(1)%geometry": 1,
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"patch_icpp(1)%x_centroid": 0.5,
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"patch_icpp(1)%length_x": L,
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"patch_icpp(1)%alpha_rho(1)": rho0,
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"patch_icpp(1)%alpha(1)": 1.0,
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"patch_icpp(1)%vel(1)": 0.0,
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"patch_icpp(1)%pres": p0,
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"patch_icpp(2)%geometry": 1,
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"patch_icpp(2)%alter_patch(1)": "T",
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"patch_icpp(2)%x_centroid": x0,
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"patch_icpp(2)%length_x": width,
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"patch_icpp(2)%alpha_rho(1)": rho0 + amp,
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"patch_icpp(2)%alpha(1)": 1.0,
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"patch_icpp(2)%vel(1)": c / rho0 * amp,
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"patch_icpp(2)%pres": p0 + c**2 * amp,
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"fluid_pp(1)%eos": "mie_gruneisen",
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"fluid_pp(1)%mg_rho0": rho0,
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"fluid_pp(1)%mg_c0": c0,
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"fluid_pp(1)%mg_s": s,
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"fluid_pp(1)%mg_gruneisen": gruneisen,
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**({"fluid_pp(1)%mg_gruneisen_a": args.a} if args.a else {}),
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}
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)
81+
)

‎examples/1D_mg_impact/case.py‎

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"""
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Symmetric impact of two Mie-Gruneisen slabs approaching at relative speed U.
3+
Each slab is brought to rest by a shock with particle-velocity jump U/2, so the shock state
4+
lies exactly on the Hugoniot u_s = c0 + s u_p; the harness checks the shock speed and the
5+
plateau density against that relation.
6+
"""
7+
8+
import argparse
9+
import json
10+
import math
11+
12+
parser = argparse.ArgumentParser(description="1D Mie-Gruneisen symmetric impact")
13+
parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT")
14+
parser.add_argument("-N", type=int, default=800)
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parser.add_argument("--U", type=float, default=1.0, help="closing speed of the two slabs")
16+
parser.add_argument("--cfl", type=float, default=0.4)
17+
parser.add_argument("--s2", type=float, default=0.0, help="quadratic Hugoniot coefficient u_s = c0 + s u_p + s2 u_p^2 + s3 u_p^3")
18+
parser.add_argument("--s3", type=float, default=0.0, help="cubic Hugoniot coefficient")
19+
args = parser.parse_args()
20+
21+
rho0, p0, c0, s, gruneisen = 1.0, 1.0e-3, 1.0, 1.5, 0.4
22+
N, L, T_end = args.N, 1.0, 0.2
23+
dt = args.cfl * (L / N) / (c0 + (s + 1.0 + (args.s2 + args.s3 * args.U) * args.U) * args.U)
24+
Nt = math.ceil(T_end / dt)
25+
dt = T_end / Nt
26+
27+
case = {
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"run_time_info": "F",
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"x_domain%beg": 0.0,
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"x_domain%end": L,
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"m": N - 1,
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"n": 0,
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"p": 0,
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"dt": dt,
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"t_step_start": 0,
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"t_step_stop": Nt,
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"t_step_save": Nt,
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"num_patches": 2,
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"model_eqns": 2,
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"num_fluids": 1,
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"time_stepper": 3,
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"recon_type": "weno",
43+
"weno_order": 5,
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"weno_eps": 1.0e-16,
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"mapped_weno": "T",
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"riemann_solver": 2,
47+
"wave_speeds": 1,
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"avg_state": 2,
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"bc_x%beg": -3,
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"bc_x%end": -3,
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"format": 1,
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"precision": 2,
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"prim_vars_wrt": "T",
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"parallel_io": "F",
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"fluid_pp(1)%eos": "mie_gruneisen",
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"fluid_pp(1)%mg_rho0": rho0,
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"fluid_pp(1)%mg_c0": c0,
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"fluid_pp(1)%mg_s": s,
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"fluid_pp(1)%mg_gruneisen": gruneisen,
60+
**({"fluid_pp(1)%mg_s2": args.s2} if args.s2 else {}),
61+
**({"fluid_pp(1)%mg_s3": args.s3} if args.s3 else {}),
62+
}
63+
for pid, (x_c, vel) in enumerate([(0.25, 0.5 * args.U), (0.75, -0.5 * args.U)], start=1):
64+
case.update(
65+
{
66+
f"patch_icpp({pid})%geometry": 1,
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f"patch_icpp({pid})%x_centroid": x_c,
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f"patch_icpp({pid})%length_x": 0.5 * L,
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f"patch_icpp({pid})%alpha_rho(1)": rho0,
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f"patch_icpp({pid})%alpha(1)": 1.0,
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f"patch_icpp({pid})%vel(1)": vel,
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f"patch_icpp({pid})%pres": p0,
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}
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)
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print(json.dumps(case))

‎src/common/m_constants.fpp‎

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@@ -118,6 +118,11 @@ module m_constants
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!! cannot be auto-generated, so these are hand-written.
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integer, parameter :: eos_stiffened_gas = 1
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integer, parameter :: eos_ideal_gas = 2
121+
integer, parameter :: eos_mie_gruneisen = 3
122+
integer, parameter :: eos_jwl = 4
123+
integer, parameter :: eos_vinet = 5
124+
integer, parameter :: eos_rk4_steps = 8 !< fixed-step RK4 along a phasic isentrope or a reference temperature
125+
integer, parameter :: ode_isentrope = 1, ode_reference_temperature = 2 !< the two ODEs s_rk4 integrates
121126
integer, parameter :: num_synth_shells_max = 50 !< Max energy shells for synthetic turbulence
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integer, parameter :: num_turb_sources_max = 10 !< Max Gaussian forcing zones for synthetic turbulence
123128

‎src/common/m_derived_types.fpp‎

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@@ -386,22 +386,42 @@ module m_derived_types
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!> Derived type annexing the physical parameters (PP) of the fluids. These include the specific heat ratio function and liquid
387387
!! stiffness function.
388388
type physical_parameters
389-
real(wp) :: gamma !< Sp. heat ratio
390-
real(wp) :: pi_inf !< Liquid stiffness
391-
real(wp), dimension(2) :: Re !< Reynolds number
392-
real(wp) :: cv !< heat capacity
393-
real(wp) :: qv !< reference energy per unit mass for SGEOS, q (see Le Metayer (2004))
394-
real(wp) :: qvp !< reference entropy per unit mass for SGEOS, q' (see Le Metayer (2004))
389+
real(wp) :: gamma !< Sp. heat ratio
390+
real(wp) :: pi_inf !< Liquid stiffness
391+
real(wp), dimension(2) :: Re !< Reynolds number
392+
real(wp) :: cv !< heat capacity
393+
real(wp) :: qv !< reference energy per unit mass for SGEOS, q (see Le Metayer (2004))
394+
real(wp) :: qvp !< reference entropy per unit mass for SGEOS, q' (see Le Metayer (2004))
395395
real(wp) :: G
396-
integer :: eos !< Equation of state selector (eos_* in m_constants)
397-
logical :: non_newtonian !< Enable Herschel-Bulkley non-Newtonian viscosity
398-
real(wp) :: K !< HB consistency index
399-
real(wp) :: nn !< HB flow behavior index
400-
real(wp) :: tau0 !< HB yield stress (0 => power-law)
401-
real(wp) :: hb_m !< Papanastasiou regularization parameter
402-
real(wp) :: mu_min !< Lower viscosity clamp (inactive sentinel = dflt_real)
403-
real(wp) :: mu_max !< Upper viscosity clamp (required when non_newtonian)
404-
real(wp) :: mu_bulk !< Bulk viscosity for NN (inactive sentinel = dflt_real)
396+
integer :: eos !< Equation of state selector (eos_* in m_constants)
397+
real(wp) :: mg_rho0 !< Mie-Gruneisen reference density
398+
real(wp) :: mg_c0 !< Mie-Gruneisen bulk sound speed at mg_rho0
399+
real(wp) :: mg_s !< Mie-Gruneisen linear Hugoniot slope, u_s = c0 + s u_p
400+
real(wp) :: mg_gruneisen !< Gruneisen coefficient Gamma_G (not the shear modulus G)
401+
real(wp) :: mg_gruneisen_a !< d(Gamma_G)/d(mu): Gamma_G = Gamma_0 + a mu, zero keeps it constant
402+
real(wp) :: mg_t0 !< temperature at the reference density (for T output)
403+
real(wp) :: mg_s2, mg_s3 !< u_s = c0 + s u_p + s2 u_p^2 + s3 u_p^3; zero keeps the fit linear
404+
real(wp) :: jwl_a !< JWL A
405+
real(wp) :: jwl_b !< JWL B
406+
real(wp) :: jwl_r1 !< JWL R1
407+
real(wp) :: jwl_r2 !< JWL R2
408+
real(wp) :: jwl_omega !< JWL omega (its Gruneisen coefficient)
409+
real(wp) :: jwl_rho0 !< JWL reference density
410+
real(wp) :: jwl_t0 !< temperature at the reference density (for T output)
411+
real(wp) :: vinet_k0 !< Vinet bulk modulus at rho0
412+
real(wp) :: vinet_k0p !< Vinet pressure derivative of the bulk modulus
413+
real(wp) :: vinet_rho0 !< Vinet reference density
414+
real(wp) :: vinet_gruneisen !< Gruneisen coefficient at rho0
415+
real(wp) :: vinet_gruneisen_a !< d(Gamma_G)/d(mu)
416+
real(wp) :: vinet_t0 !< temperature at the reference density (for T output)
417+
logical :: non_newtonian !< Enable Herschel-Bulkley non-Newtonian viscosity
418+
real(wp) :: K !< HB consistency index
419+
real(wp) :: nn !< HB flow behavior index
420+
real(wp) :: tau0 !< HB yield stress (0 => power-law)
421+
real(wp) :: hb_m !< Papanastasiou regularization parameter
422+
real(wp) :: mu_min !< Lower viscosity clamp (inactive sentinel = dflt_real)
423+
real(wp) :: mu_max !< Upper viscosity clamp (required when non_newtonian)
424+
real(wp) :: mu_bulk !< Bulk viscosity for NN (inactive sentinel = dflt_real)
405425
end type physical_parameters
406426

407427
!> Derived type annexing the physical parameters required for sub-grid bubble models
@@ -534,6 +554,18 @@ module m_derived_types
534554
integer :: substeps !< Operator-split sub-steps per time step (0 = source added to the flow RHS)
535555
end type reactive_burn_parameters
536556
557+
!> Coefficients of one fluid's equation of state, resolved once at init. Held as a record per fluid rather than as parallel
558+
!! arrays: every read wants several of these for a single fluid, so one base address serves them all, where fifteen arrays cost
559+
!! fifteen live descriptors in the Riemann kernels.
560+
type eos_coefficients
561+
real(wp) :: rho0, t0 !< Reference density [kg/m^3] and temperature [K]
562+
real(wp) :: gruneisen0, gruneisen_a !< Gruneisen closure Gamma_G = Gamma_0 + a mu
563+
real(wp) :: c0, s, s2, s3 !< Mie-Gruneisen Hugoniot u_s = c0 + s u_p + s2 u_p^2 + s3 u_p^3
564+
real(wp) :: mu_max !< Compression at which a cubic Hugoniot fit turns over
565+
real(wp) :: a, b, r1, r2 !< JWL principal isentrope p = A exp(-R1 V) + B exp(-R2 V)
566+
real(wp) :: k0, k0p !< Vinet bulk modulus and its pressure derivative
567+
end type eos_coefficients
568+
537569
!> Lagrangian bubble parameters
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type bubbles_lagrange_parameters
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‎src/common/m_global_parameters_common.fpp‎

Lines changed: 12 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -15,8 +15,8 @@ module m_global_parameters_common
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use m_derived_types
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use m_thermochem, only: num_species
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use m_constants, only: model_eqns_gamma_law, model_eqns_5eq, model_eqns_6eq, recon_type_weno, recon_type_muscl, name_len, &
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& dflt_int, dflt_real, eos_stiffened_gas, eos_ideal_gas
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use m_constants, only: num_fluids_max, model_eqns_gamma_law, model_eqns_5eq, model_eqns_6eq, recon_type_weno, &
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& recon_type_muscl, name_len, dflt_int, dflt_real, eos_stiffened_gas, eos_ideal_gas
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implicit none
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@@ -54,6 +54,16 @@ module m_global_parameters_common
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!! written as p + B = const*rho**n.
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real(wp), allocatable, dimension(:) :: gammas, isentrope_n, pi_infs, isentrope_B, cvs, qvs, qvps
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$:GPU_DECLARE(create='[gammas, isentrope_n, pi_infs, isentrope_B, cvs, qvs, qvps]')
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!> Per-fluid EOS selector and Mie-Gruneisen reference curve, resolved once at init like the arrays above
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integer, allocatable, dimension(:) :: eoss
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!> Per-fluid EOS coefficients, whatever the family; see type eos_coefficients.
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type(eos_coefficients), dimension(num_fluids_max) :: eos_coeffs
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!> any_state_dependent_eos is declared with the case-optimization block above: a parameter when the case is baked in, so the
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!! compiler drops the whole state-dependent chain from kernels that never need it.
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$:GPU_DECLARE(create='[eoss, eos_coeffs]')
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#:if not MFC_CASE_OPTIMIZATION
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$:GPU_DECLARE(create='[any_state_dependent_eos]')
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#:endif
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!> @}
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!> @name Fluids participating in shear and bulk viscosity

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