VODE: bail out of the nonlinear solve if we predict negative mass fractions

Docs/source/ode_integrators.rst

@@ -248,7 +248,7 @@ fractions.  Looser than this can produce large errors.
 Controlling Species $\sum_k X_k = 1$
 ====================================
 
-.. index:: integrator.renormalize_abundances, integrator.SMALL_X_SAFE, integrator.do_species_clip
+.. index:: integrator.renormalize_abundances, integrator.SMALL_X_SAFE, integrator.do_species_clip, integrator.do_corrector_validation
 
 The ODE integrators don't know about the constraint that
 
@@ -275,10 +275,18 @@ constraint on the intermediate states during the integration.
   The default is ``1.e-30``.
 
 * ``integrator.do_species_clip`` : this enforces that the mass fractions
-  all in $[\mathtt{SMALL\_X\_SAFE}, 1.0]$.
-
-  This is enabled by default.
-
+  all in $[\mathtt{SMALL\_X\_SAFE}, 1.0]$ before calling the network righthand
+  side function.
+
+  This is off by default.  Turning this on can sometimes make the integrator
+  work a lot harder.
+
+* ``integrator.do_corrector_validation`` : in the nonlinear solve
+  corrector loop, when we get a corrected integration state, do we
+  check to make sure the mass fractions are valid before calling the
+  righthand function?  This is needed in some cases if
+  ``integrator.do_species_clip`` is disabled.  Note: this is not
+  implemented for every integrator.
 
 
 Retry Mechanism

integration/VODE/vode_dvnlsd.H

@@ -145,6 +145,36 @@ amrex::Real dvnlsd (int& NFLAG, BurnT& state, DvodeT& vstate)
                 vstate.y(i) = vstate.yh(i,1) + vstate.acor(i);
             }
 
+            // sometime VODE goes way off tangent.  If these mass fractions
+            // are really bad, then let's just bail now
+
+            if (integrator_rp::do_corrector_validation && !integrator_rp::use_number_densities) {
+#ifdef SDC
+                const amrex::Real rho_current = state.rho_orig + vstate.tn * state.ydot_a[SRHO];
+                const amrex::Real thresh = species_failure_tolerance * rho_current;
+#else
+                const amrex::Real thresh = species_failure_tolerance;
+#endif
+                bool fail{};
+                for (int i = 1; i <= NumSpec; ++i) {
+                    if (vstate.y(i) < -thresh) {
+                        fail = true;
+                        break;
+                    }
+                }
+
+                // this resets the flags in the same fashion as is done above
+                // for a singular matrix.  ICF = 2 means "unrecoverable error",
+                // IPUP = 1 forces a Jacobian reevaluation.  The return value,
+                // ACNRM is ignored in this case (since NFLAG != 0)
+                if (fail) {
+                    NFLAG = -1;
+                    vstate.ICF = 2;
+                    vstate.IPUP = 1;
+                    return ACNRM;
+                }
+            }
+
             // Test for convergence. If M > 0, an estimate of the convergence
             // rate constant is stored in CRATE, and this is used in the test.
 

integration/_parameters

@@ -91,7 +91,11 @@ retry_atol_enuc                real      -1
 
 # in the clean_state process, do we clip the species such that they
 # are in [0, 1]?
-do_species_clip              bool         1
+do_species_clip              bool         0
+
+# in the corrector loop, do we check if the predicted state is
+# valid (X > 0) before calling the RHS?
+do_corrector_validation      bool         1
 
 # flag for turning on the use of number densities for all species
 use_number_densities     bool     0

unit_test/burn_cell/ci-benchmarks/aprox13_RKC_unit_test.out

@@ -1,5 +1,5 @@
-Initializing AMReX (23.05-658-g0165b6743355)...
-AMReX (23.05-658-g0165b6743355) initialized
+Initializing AMReX (25.11-47-gc4fcda1fb2ea)...
+AMReX (25.11-47-gc4fcda1fb2ea) initialized
 starting the single zone burn...
 Maximum Time (s): 0.01
 State Density (g/cm^3): 1000000
@@ -70,4 +70,4 @@ omegadot(Cr48): 3.272104685e-12
 omegadot(Fe52): 7.126141581e-18
 omegadot(Ni56): 1.22471994e-24
 number of steps taken: 255
-AMReX (23.05-658-g0165b6743355) finalized
+AMReX (25.11-47-gc4fcda1fb2ea) finalized

unit_test/burn_cell/ci-benchmarks/ecsn_unit_test.out

@@ -1,5 +1,5 @@
-Initializing AMReX (25.12-25-g10b67a795031)...
-AMReX (25.12-25-g10b67a795031) initialized
+Initializing AMReX (25.11-47-gc4fcda1fb2ea)...
+AMReX (25.11-47-gc4fcda1fb2ea) initialized
 starting the single zone burn...
 reading in network electron-capture / beta-decay tables...
 Maximum Time (s): 0.01
@@ -30,37 +30,37 @@ RHS at t = 0
    S32 1323519.174
 ------------------------------------
 successful? 1
- - Hnuc = 4.572458836e+19
- - added e = 4.572458836e+17
- - final T = 6740499652
+ - Hnuc = 4.397909277e+19
+ - added e = 4.397909277e+17
+ - final T = 6656291303
 ------------------------------------
 e initial = 5.995956082e+17
-e final =   1.056841492e+18
+e final =   1.039386536e+18
 ------------------------------------
 new mass fractions: 
-H1 0.008875172349
-He4 9.999999998e-31
-O16 6.258606287e-07
-O20 0.009862665409
-F20 0.009861311457
-Ne20 8.532947059e-14
-Mg24 1.247632983e-06
-Al27 1.79296072e-18
-Si28 0.3055707459
-P31 9.999999998e-31
-S32 0.6658282314
+H1 0.009307048983
+He4 3.598820253e-13
+O16 6.945042998e-07
+O20 0.009997687144
+F20 0.009996314357
+Ne20 1.027891736e-13
+Mg24 1.24621466e-06
+Al27 1.645253981e-18
+Si28 0.3262434305
+P31 8.175490055e-14
+S32 0.6444535783
 ------------------------------------
 species creation rates: 
-omegadot(H1): -0.1124827651
+omegadot(H1): -0.06929510166
 omegadot(He4): -3
-omegadot(O16): -49.99993741
-omegadot(O20): -0.01373345906
-omegadot(F20): -0.01386885428
+omegadot(O16): -49.99993055
+omegadot(O20): -0.0002312855859
+omegadot(F20): -0.0003685642773
 omegadot(Ne20): -30
-omegadot(Mg24): -9.999875237
+omegadot(Mg24): -9.999875379
 omegadot(Al27): -1
-omegadot(Si28): 29.55707459
+omegadot(Si28): 31.62434305
 omegadot(P31): -1
-omegadot(S32): 65.58282314
-number of steps taken: 16498
-AMReX (25.12-25-g10b67a795031) finalized
+omegadot(S32): 63.44535783
+number of steps taken: 598
+AMReX (25.11-47-gc4fcda1fb2ea) finalized

unit_test/burn_cell/ci-benchmarks/he-burn-19am_BE_unit_test.out

@@ -1,5 +1,5 @@
-Initializing AMReX (23.05-1038-gbd922c6216e0)...
-AMReX (23.05-1038-gbd922c6216e0) initialized
+Initializing AMReX (25.11-47-gc4fcda1fb2ea)...
+AMReX (25.11-47-gc4fcda1fb2ea) initialized
 starting the single zone burn...
 reading in network electron-capture / beta-decay tables...
 Maximum Time (s): 1e-05
@@ -46,53 +46,53 @@ RHS at t = 0
   Ni56 2.574224319e-29
 ------------------------------------
 successful? 1
- - Hnuc = 1.324591682e+23
- - added e = 1.324591682e+18
- - final T = 3539838349
+ - Hnuc = 1.324591986e+23
+ - added e = 1.324591986e+18
+ - final T = 3539838445
 ------------------------------------
 e initial = 1.396711859e+18
-e final =   2.721303541e+18
+e final =   2.721303845e+18
 ------------------------------------
 new mass fractions: 
-H1 0.0614041578
-He4 0.001390967515
-C12 1.194150996e-07
-N13 7.948320928e-11
-N14 0.001132572545
-O16 6.939462514e-06
-Ne20 0.001268664041
-Na23 5.77734127e-09
-Mg24 0.001851928121
-Al27 1.100081874e-07
-Si28 0.3024482452
-P31 2.19817828e-06
-S32 0.3484511353
-Ar36 0.1639686458
-Ca40 0.1171367255
-Ti44 0.0008763032297
-Cr48 6.064947631e-05
-Fe52 6.31118656e-07
-Ni56 1.361868236e-09
+H1 0.06140416809
+He4 0.001390777362
+C12 1.194102635e-07
+N13 7.947998734e-11
+N14 0.001132527207
+O16 6.938893863e-06
+Ne20 0.001268559515
+Na23 5.77607584e-09
+Mg24 0.001851806271
+Al27 1.099859099e-07
+Si28 0.3024474385
+P31 2.197872323e-06
+S32 0.3484525859
+Ar36 0.1639692923
+Ca40 0.117135911
+Ti44 0.0008762828478
+Cr48 6.064662425e-05
+Fe52 6.310696052e-07
+Ni56 1.36171123e-09
 ------------------------------------
 species creation rates: 
-omegadot(H1): -3859.58422
-omegadot(He4): -49860.90325
-omegadot(C12): -9999.988058
+omegadot(H1): -3859.583191
+omegadot(He4): -49860.92226
+omegadot(C12): -9999.988059
 omegadot(N13): -9999.999992
-omegadot(N14): -9886.742745
-omegadot(O16): -9999.306054
-omegadot(Ne20): 126.8664041
-omegadot(Na23): 0.000577734127
-omegadot(Mg24): 185.1928121
-omegadot(Al27): 0.01100081874
-omegadot(Si28): 30244.82452
-omegadot(P31): 0.219817828
-omegadot(S32): 34845.11353
-omegadot(Ar36): 16396.86458
-omegadot(Ca40): 11713.67255
-omegadot(Ti44): 87.63032297
-omegadot(Cr48): 6.064947631
-omegadot(Fe52): 0.0631118656
-omegadot(Ni56): 0.0001361868236
-number of steps taken: 9720
-AMReX (23.05-1038-gbd922c6216e0) finalized
+omegadot(N14): -9886.747279
+omegadot(O16): -9999.306111
+omegadot(Ne20): 126.8559515
+omegadot(Na23): 0.000577607584
+omegadot(Mg24): 185.1806271
+omegadot(Al27): 0.01099859099
+omegadot(Si28): 30244.74385
+omegadot(P31): 0.2197872323
+omegadot(S32): 34845.25859
+omegadot(Ar36): 16396.92923
+omegadot(Ca40): 11713.5911
+omegadot(Ti44): 87.62828478
+omegadot(Cr48): 6.064662425
+omegadot(Fe52): 0.06310696052
+omegadot(Ni56): 0.000136171123
+number of steps taken: 9678
+AMReX (25.11-47-gc4fcda1fb2ea) finalized

unit_test/burn_cell/ci-benchmarks/he-burn-19am_unit_test.out

@@ -1,5 +1,5 @@
-Initializing AMReX (23.05-1038-gbd922c6216e0)...
-AMReX (23.05-1038-gbd922c6216e0) initialized
+Initializing AMReX (25.11-47-gc4fcda1fb2ea)...
+AMReX (25.11-47-gc4fcda1fb2ea) initialized
 starting the single zone burn...
 reading in network electron-capture / beta-decay tables...
 Maximum Time (s): 1e-05
@@ -46,53 +46,53 @@ RHS at t = 0
   Ni56 2.574224319e-29
 ------------------------------------
 successful? 1
- - Hnuc = 1.324552639e+23
- - added e = 1.324552639e+18
- - final T = 3539825699
+ - Hnuc = 1.324544896e+23
+ - added e = 1.324544896e+18
+ - final T = 3539823486
 ------------------------------------
 e initial = 1.396711859e+18
-e final =   2.721264498e+18
+e final =   2.721256755e+18
 ------------------------------------
 new mass fractions: 
-H1 0.06140805092
-He4 0.001406317534
-C12 1.188197119e-07
-N13 7.909402052e-11
-N14 0.001127053623
-O16 6.931646535e-06
-Ne20 0.001267408673
-Na23 5.838358901e-09
-Mg24 0.001846400897
-Al27 1.108967039e-07
-Si28 0.3024943162
-P31 2.222585402e-06
-S32 0.3485154437
-Ar36 0.1639550483
-Ca40 0.1170346558
-Ti44 0.0008747967244
-Cr48 6.048749462e-05
-Fe52 6.288550582e-07
-Ni56 1.355779724e-09
+H1 0.06140746232
+He4 0.001405438558
+C12 1.188941922e-07
+N13 7.914334437e-11
+N14 0.001127796195
+O16 6.936214993e-06
+Ne20 0.001268241136
+Na23 5.834920863e-09
+Mg24 0.001847642975
+Al27 1.10886506e-07
+Si28 0.3024939412
+P31 2.221172998e-06
+S32 0.3484994557
+Ar36 0.1639525261
+Ca40 0.1170518309
+Ti44 0.0008751143826
+Cr48 6.0526545e-05
+Fe52 6.29481464e-07
+Ni56 1.357689393e-09
 ------------------------------------
 species creation rates: 
-omegadot(H1): -3859.194908
-omegadot(He4): -49859.36825
-omegadot(C12): -9999.988118
+omegadot(H1): -3859.253768
+omegadot(He4): -49859.45614
+omegadot(C12): -9999.988111
 omegadot(N13): -9999.999992
-omegadot(N14): -9887.294638
-omegadot(O16): -9999.306835
-omegadot(Ne20): 126.7408673
-omegadot(Na23): 0.0005838358901
-omegadot(Mg24): 184.6400897
-omegadot(Al27): 0.01108967039
-omegadot(Si28): 30249.43162
-omegadot(P31): 0.2222585402
-omegadot(S32): 34851.54437
-omegadot(Ar36): 16395.50483
-omegadot(Ca40): 11703.46558
-omegadot(Ti44): 87.47967244
-omegadot(Cr48): 6.048749462
-omegadot(Fe52): 0.06288550582
-omegadot(Ni56): 0.0001355779724
-number of steps taken: 733
-AMReX (23.05-1038-gbd922c6216e0) finalized
+omegadot(N14): -9887.220381
+omegadot(O16): -9999.306379
+omegadot(Ne20): 126.8241136
+omegadot(Na23): 0.0005834920863
+omegadot(Mg24): 184.7642975
+omegadot(Al27): 0.0110886506
+omegadot(Si28): 30249.39412
+omegadot(P31): 0.2221172998
+omegadot(S32): 34849.94557
+omegadot(Ar36): 16395.25261
+omegadot(Ca40): 11705.18309
+omegadot(Ti44): 87.51143826
+omegadot(Cr48): 6.0526545
+omegadot(Fe52): 0.0629481464
+omegadot(Ni56): 0.0001357689393
+number of steps taken: 679
+AMReX (25.11-47-gc4fcda1fb2ea) finalized

unit_test/burn_cell/ci-benchmarks/triple_alpha_plus_cago_FE_unit_test.out

@@ -1,4 +1,5 @@
-AMReX (23.07-7-g88f03408f18a) initialized
+Initializing AMReX (25.11-47-gc4fcda1fb2ea)...
+AMReX (25.11-47-gc4fcda1fb2ea) initialized
 starting the single zone burn...
 Maximum Time (s): 0.001
 State Density (g/cm^3): 1000000
@@ -33,4 +34,4 @@ omegadot(C12): 0.01497617246
 omegadot(O16): 0.5494210118
 omegadot(Fe56): 0
 number of steps taken: 85669
-AMReX (23.07-7-g88f03408f18a) finalized
+AMReX (25.11-47-gc4fcda1fb2ea) finalized