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feat(control): dynamic prototype, penalty_iteration, error while disabling surrogate fixed

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rastogi 2025-10-02 13:20:53 +02:00
parent f33dcb99f1
commit 2d5def9a7f
25 changed files with 513 additions and 197 deletions
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4
CMakeLists.txt
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@ -28,12 +28,12 @@ if (POET_PREPROCESS_BENCHS)
endif()
# as tug will also pull in doctest as a dependency
set(TUG_ENABLE_TESTING ON CACHE BOOL "" FORCE)
set(TUG_ENABLE_TESTING OFF CACHE BOOL "" FORCE)
add_subdirectory(ext/tug EXCLUDE_FROM_ALL)
add_subdirectory(ext/iphreeqc EXCLUDE_FROM_ALL)
option(POET_ENABLE_TESTING "Build test suite for POET" ON)
option(POET_ENABLE_TESTING "Build test suite for POET" OFF)
if (POET_ENABLE_TESTING)
add_subdirectory(test)

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bin/dolo_interp_rt.R
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@ -1,13 +1,17 @@
iterations <- 500
dt <- 200
dt <- 100
control_iteration <- 20
species_epsilon <- c(.0, 1e-12, 1e-1, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0, 1e-1, .0)
species_epsilon <- c(.0, 1e-12, 1e-1, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0, 0.12, .0)
out_save <- seq(50, iterations, by = 50)
penalty_iteration <- 40
max_penalty_iteration <- 80
list(
timesteps = rep(dt, iterations),
store_result = TRUE,
out_save = out_save,
control_iteration = control_iteration,
species_epsilon = species_epsilon
species_epsilon = species_epsilon,
penalty_iteration = penalty_iteration,
max_penalty_iteration = max_penalty_iteration
)

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@ -1,121 +1,376 @@
Iteration, Species, MAPE, RRSME
20, ID, 0, 0
20, H, 1.94487e-14, 3.25056e-16
20, O, 0.0528344, 0.00055045
20, Charge, 0.0232427, 0.000242925
20, C, 0.000542246, 6.49017e-05
20, Ca, 0.000542337, 6.48991e-05
20, Cl, 6.90514, 0.172115
20, Mg, 7.0869, 0.189878
20, Calcite, 0.000326491, 3.92374e-05
20, H, 1.41445e-14, 2.35911e-16
20, O, 0.0553419, 0.000567653
20, Charge, 0.0182496, 0.000187253
20, C, 9.41889e-05, 1.47295e-05
20, Ca, 9.42715e-05, 1.47294e-05
20, Cl, 6.0345, 0.0869993
20, Mg, 6.09838, 0.0882693
20, Calcite, 5.63369e-05, 8.82505e-06
20, Calcite_p1, 0, 0
20, Dolomite, 9.272e-06, 1.12903e-05
20, Dolomite, 4.13256e-09, 1.16886e-08
20, Dolomite_p1, 0, 0
20, O2g_eq, 0.138625, 0.00144473
20, O2g_eq, 0.145118, 0.0014895
20, O2g_si, 0, 0
40, ID, 0, 0
40, H, 2.29246e-14, 4.17955e-16
40, O, 0.0517847, 0.000555411
40, Charge, 0.0217087, 0.000234719
40, C, 0.000766768, 6.66735e-05
40, Ca, 0.000766918, 6.66873e-05
40, Cl, 3.46466, 0.11824
40, Mg, 3.68055, 0.142815
40, Calcite, 0.000466118, 4.0896e-05
40, H, 3.88971e-14, 4.87626e-16
40, O, 0.056556, 0.000586363
40, Charge, 0.0175789, 0.000183408
40, C, 0.000325979, 3.81983e-05
40, Ca, 0.000326053, 3.8197e-05
40, Cl, 3.04641, 0.058268
40, Mg, 3.09965, 0.0603568
40, Calcite, 0.000196233, 2.30896e-05
40, Calcite_p1, 0, 0
40, Dolomite, 0.00272905, 0.00235336
40, Dolomite, 8.48003e-06, 8.69316e-06
40, Dolomite_p1, 0, 0
40, O2g_eq, 0.136023, 0.00145884
40, O2g_eq, 0.148463, 0.00154008
40, O2g_si, 0, 0
60, ID, 0, 0
60, H, 2.74641e-14, 4.7951e-16
60, O, 0.0486809, 0.000533318
60, Charge, 0.0201468, 0.000226065
60, C, 0.000891453, 6.49626e-05
60, Ca, 0.000892045, 6.503e-05
60, Cl, 2.08155, 0.0862112
60, Mg, 2.24499, 0.111759
60, Calcite, 0.000548445, 4.07929e-05
60, H, 0, 0
60, O, 0, 0
60, Charge, 0, 0
60, C, 0, 0
60, Ca, 0, 0
60, Cl, 0, 0
60, Mg, 0, 0
60, Calcite, 0, 0
60, Calcite_p1, 0, 0
60, Dolomite, 0.00501748, 0.00466921
60, Dolomite, 0, 0
60, Dolomite_p1, 0, 0
60, O2g_eq, 0.127509, 0.00139778
60, O2g_eq, 0, 0
60, O2g_si, 0, 0
80, ID, 0, 0
80, H, 4.18117e-14, 6.18699e-16
80, O, 0.0456397, 0.000511564
80, Charge, 0.0186293, 0.000217503
80, C, 0.000902581, 5.51404e-05
80, Ca, 0.000903436, 5.52293e-05
80, Cl, 1.46119, 0.0709428
80, Mg, 1.59876, 0.0991399
80, Calcite, 0.000555002, 3.46365e-05
80, H, 0, 0
80, O, 0, 0
80, Charge, 0, 0
80, C, 0, 0
80, Ca, 0, 0
80, Cl, 0, 0
80, Mg, 0, 0
80, Calcite, 0, 0
80, Calcite_p1, 0, 0
80, Dolomite, 0.00232338, 0.000711624
80, Dolomite, 0, 0
80, Dolomite_p1, 0, 0
80, O2g_eq, 0.119228, 0.00133794
80, O2g_eq, 0, 0
80, O2g_si, 0, 0
100, ID, 0, 0
100, H, 3.65551e-14, 5.95887e-16
100, O, 0.0427519, 0.000490935
100, Charge, 0.0170819, 0.000208342
100, C, 0.000953495, 5.18182e-05
100, Ca, 0.000954977, 5.19698e-05
100, Cl, 1.08948, 0.0602524
100, Mg, 1.21451, 0.0897367
100, Calcite, 0.000592906, 3.32084e-05
100, H, 2.52054e-14, 4.54572e-16
100, O, 0.0499718, 0.000533381
100, Charge, 0.0157197, 0.000172845
100, C, 0.000521522, 3.64097e-05
100, Ca, 0.000521537, 3.64034e-05
100, Cl, 1.79663, 0.0479452
100, Mg, 1.89434, 0.050751
100, Calcite, 0.000314689, 2.20679e-05
100, Calcite_p1, 0, 0
100, Dolomite, 0.0030105, 0.000956423
100, Dolomite, 0.000611171, 0.000558382
100, Dolomite_p1, 0, 0
100, O2g_eq, 0.111391, 0.00128101
100, O2g_eq, 0.130299, 0.0013932
100, O2g_si, 0, 0
120, ID, 0, 0
120, H, 3.50261e-14, 6.3007e-16
120, O, 0.0402783, 0.000474447
120, Charge, 0.0155968, 0.000199072
120, C, 0.00106331, 5.708e-05
120, Ca, 0.00106484, 5.72572e-05
120, Cl, 0.840976, 0.0523175
120, Mg, 0.960964, 0.0851715
120, Calcite, 0.000662119, 3.72101e-05
120, H, 2.45742e-14, 4.82097e-16
120, O, 0.0511434, 0.000552565
120, Charge, 0.0151224, 0.000169403
120, C, 0.00055729, 3.68181e-05
120, Ca, 0.000557564, 3.68497e-05
120, Cl, 1.26629, 0.0384465
120, Mg, 1.33603, 0.0414565
120, Calcite, 0.000344085, 2.33848e-05
120, Calcite_p1, 0, 0
120, Dolomite, 0.0267412, 0.0144917
120, Dolomite, 0.00565502, 0.0070734
120, Dolomite_p1, 0, 0
120, O2g_eq, 0.104765, 0.00123562
120, O2g_eq, 0.133569, 0.00144506
120, O2g_si, 0, 0
140, ID, 0, 0
140, H, 4.14022e-14, 6.85264e-16
140, O, 0.0379425, 0.000458507
140, Charge, 0.0143378, 0.000190886
140, C, 0.00103922, 5.03887e-05
140, Ca, 0.00104158, 5.0623e-05
140, Cl, 0.663446, 0.046461
140, Mg, 0.776981, 0.0796788
140, Calcite, 0.000647302, 3.25312e-05
140, H, 0, 0
140, O, 0, 0
140, Charge, 0, 0
140, C, 0, 0
140, Ca, 0, 0
140, Cl, 0, 0
140, Mg, 0, 0
140, Calcite, 0, 0
140, Calcite_p1, 0, 0
140, Dolomite, 0.0240131, 0.0137403
140, Dolomite, 0, 0
140, Dolomite_p1, 0, 0
140, O2g_eq, 0.0985411, 0.00119191
140, O2g_eq, 0, 0
140, O2g_si, 0, 0
160, ID, 0, 0
160, H, 3.71028e-14, 6.90547e-16
160, O, 0.0354217, 0.000441511
160, Charge, 0.0132313, 0.000183316
160, C, 0.00108786, 5.02857e-05
160, Ca, 0.00109084, 5.06277e-05
160, Cl, 0.525261, 0.0418011
160, Mg, 0.638517, 0.0765625
160, Calcite, 0.000679934, 3.27925e-05
160, H, 0, 0
160, O, 0, 0
160, Charge, 0, 0
160, C, 0, 0
160, Ca, 0, 0
160, Cl, 0, 0
160, Mg, 0, 0
160, Calcite, 0, 0
160, Calcite_p1, 0, 0
160, Dolomite, 0.0124243, 0.00966693
160, Dolomite, 0, 0
160, Dolomite_p1, 0, 0
160, O2g_eq, 0.091823, 0.00114555
160, O2g_eq, 0, 0
160, O2g_si, 0, 0
180, ID, 0, 0
180, H, 4.21264e-14, 6.43691e-16
180, O, 0.0451131, 0.000507232
180, Charge, 0.0133282, 0.000158663
180, C, 0.000689696, 3.58042e-05
180, Ca, 0.000689595, 3.57904e-05
180, Cl, 0.920225, 0.0359217
180, Mg, 0.986528, 0.0403564
180, Calcite, 0.000420255, 2.2125e-05
180, Calcite_p1, 0, 0
180, Dolomite, 0.0148754, 0.00869066
180, Dolomite_p1, 0, 0
180, O2g_eq, 0.117169, 0.00131922
180, O2g_si, 0, 0
200, ID, 0, 0
200, H, 3.09518e-14, 5.96967e-16
200, O, 0.0460042, 0.000524667
200, Charge, 0.0127803, 0.000155455
200, C, 0.000624372, 3.16039e-05
200, Ca, 0.000624798, 3.16382e-05
200, Cl, 0.711112, 0.0301469
200, Mg, 0.766742, 0.0335527
200, Calcite, 0.000388114, 2.04472e-05
200, Calcite_p1, 0, 0
200, Dolomite, 0.00418652, 0.00305248
200, Dolomite_p1, 0, 0
200, O2g_eq, 0.119619, 0.00136598
200, O2g_si, 0, 0
220, ID, 0, 0
220, H, 3.38653e-14, 6.03322e-16
220, O, 0.0448395, 0.000519484
220, Charge, 0.0122, 0.000151847
220, C, 0.000602414, 3.03438e-05
220, Ca, 0.000602795, 3.0383e-05
220, Cl, 0.57974, 0.026681
220, Mg, 0.630163, 0.0304884
220, Calcite, 0.000371929, 1.92166e-05
220, Calcite_p1, 0, 0
220, Dolomite, 0.027979, 0.0156879
220, Dolomite_p1, 0, 0
220, O2g_eq, 0.116433, 0.00135073
220, O2g_si, 0, 0
240, ID, 0, 0
240, H, 4.01928e-14, 6.63038e-16
240, O, 0.0437732, 0.00051452
240, Charge, 0.0116593, 0.000148471
240, C, 0.000622541, 3.15577e-05
240, Ca, 0.000623301, 3.1637e-05
240, Cl, 0.486397, 0.0242533
240, Mg, 0.532535, 0.0278207
240, Calcite, 0.000388216, 2.05683e-05
240, Calcite_p1, 0, 0
240, Dolomite, 0.0318458, 0.0173306
240, Dolomite_p1, 0, 0
240, O2g_eq, 0.113552, 0.00133602
240, O2g_si, 0, 0
260, ID, 0, 0
260, H, 3.49348e-14, 6.34319e-16
260, O, 0.0426325, 0.000508416
260, Charge, 0.011194, 0.000145704
260, C, 0.000560489, 2.68571e-05
260, Ca, 0.000561128, 2.69044e-05
260, Cl, 0.416622, 0.023058
260, Mg, 0.459164, 0.026071
260, Calcite, 0.000347105, 1.71572e-05
260, Calcite_p1, 0, 0
260, Dolomite, 0.0209413, 0.012389
260, Dolomite_p1, 0, 0
260, O2g_eq, 0.110485, 0.00131874
260, O2g_si, 0, 0
280, ID, 0, 0
280, H, 3.60996e-14, 6.6192e-16
280, O, 0.0413622, 0.000500831
280, Charge, 0.0107693, 0.000142997
280, C, 0.000577356, 2.6604e-05
280, Ca, 0.000578462, 2.6685e-05
280, Cl, 0.360292, 0.0214539
280, Mg, 0.401591, 0.0253684
280, Calcite, 0.000364216, 1.81639e-05
280, Calcite_p1, 0, 0
280, Dolomite, 0.0221824, 0.0141538
280, Dolomite_p1, 0, 0
280, O2g_eq, 0.107019, 0.00129705
280, O2g_si, 0, 0
300, ID, 0, 0
300, H, 3.56994e-14, 6.52017e-16
300, O, 0.0399861, 0.000491851
300, Charge, 0.0103422, 0.000140284
300, C, 0.000604904, 2.83669e-05
300, Ca, 0.000605783, 2.84371e-05
300, Cl, 0.313853, 0.0201635
300, Mg, 0.353232, 0.0235415
300, Calcite, 0.000386924, 2.08332e-05
300, Calcite_p1, 0, 0
300, Dolomite, 0.0226333, 0.0141679
300, Dolomite_p1, 0, 0
300, O2g_eq, 0.103311, 0.00127183
300, O2g_si, 0, 0
320, ID, 0, 0
320, H, 3.40886e-14, 6.62584e-16
320, O, 0.0387726, 0.000484965
320, Charge, 0.00993204, 0.000137438
320, C, 0.000604705, 2.84329e-05
320, Ca, 0.000605988, 2.85747e-05
320, Cl, 0.274623, 0.0191566
320, Mg, 0.313395, 0.0223996
320, Calcite, 0.000376625, 1.86093e-05
320, Calcite_p1, 0, 0
320, Dolomite, 0.0134875, 0.0101849
320, Dolomite_p1, 0, 0
320, O2g_eq, 0.100005, 0.00125156
320, O2g_si, 0, 0
340, ID, 0, 0
340, H, 3.70111e-14, 6.80177e-16
340, O, 0.0376343, 0.00047866
340, Charge, 0.00956443, 0.000134982
340, C, 0.000601699, 2.71597e-05
340, Ca, 0.000603066, 2.72861e-05
340, Cl, 0.238462, 0.018479
340, Mg, 0.280258, 0.0219955
340, Calcite, 0.000385246, 1.94428e-05
340, Calcite_p1, 0, 0
340, Dolomite, 0.0318, 0.0161574
340, Dolomite_p1, 0, 0
340, O2g_eq, 0.0969628, 0.00123385
340, O2g_si, 0, 0
360, ID, 0, 0
360, H, 3.60799e-14, 6.63514e-16
360, O, 0.0365169, 0.000472697
360, Charge, 0.00920089, 0.000132444
360, C, 0.000589346, 2.56004e-05
360, Ca, 0.000590568, 2.56932e-05
360, Cl, 0.193642, 0.0171236
360, Mg, 0.248585, 0.0212179
360, Calcite, 0.000377203, 1.84335e-05
360, Calcite_p1, 0, 0
360, Dolomite, 0.0218774, 0.0141493
360, Dolomite_p1, 0, 0
360, O2g_eq, 0.0939613, 0.00121694
360, O2g_si, 0, 0
380, ID, 0, 0
380, H, 3.55796e-14, 6.8648e-16
380, O, 0.0354729, 0.000466356
380, Charge, 0.0088669, 0.000130032
380, C, 0.00063697, 2.96211e-05
380, Ca, 0.000638083, 2.97091e-05
380, Cl, 0.140909, 0.0150374
380, Mg, 0.216507, 0.0225187
380, Calcite, 0.000406558, 2.07877e-05
380, Calcite_p1, 0, 0
380, Dolomite, 0.047141, 0.021219
380, Dolomite_p1, 0, 0
380, O2g_eq, 0.0911081, 0.00119849
380, O2g_si, 0, 0
400, ID, 0, 0
400, H, 3.6232e-14, 7.02432e-16
400, O, 0.0345795, 0.0004623
400, Charge, 0.00852493, 0.000127455
400, C, 0.000603678, 2.58639e-05
400, Ca, 0.000605169, 2.59922e-05
400, Cl, 0.10123, 0.014209
400, Mg, 0.175309, 0.020241
400, Calcite, 0.000381044, 1.74899e-05
400, Calcite_p1, 0, 0
400, Dolomite, 0.0368562, 0.018712
400, Dolomite_p1, 0, 0
400, O2g_eq, 0.0887188, 0.0011865
400, O2g_si, 0, 0
420, ID, 0, 0
420, H, 3.83382e-14, 6.68783e-16
420, O, 0.0335484, 0.000455385
420, Charge, 0.00817171, 0.000124832
420, C, 0.000603529, 2.54134e-05
420, Ca, 0.000605869, 2.56068e-05
420, Cl, 0.067397, 0.0126332
420, Mg, 0.132868, 0.0190658
420, Calcite, 0.000382948, 1.74596e-05
420, Calcite_p1, 0, 0
420, Dolomite, 0.0226142, 0.0141506
420, Dolomite_p1, 0, 0
420, O2g_eq, 0.0859497, 0.00116688
420, O2g_si, 0, 0
440, ID, 0, 0
440, H, 3.67274e-14, 6.59047e-16
440, O, 0.0326937, 0.000451041
440, Charge, 0.0078609, 0.000122411
440, C, 0.0006084, 2.44131e-05
440, Ca, 0.000610448, 2.45656e-05
440, Cl, 0.03675, 0.0100792
440, Mg, 0.0979748, 0.0177069
440, Calcite, 0.000390181, 1.72703e-05
440, Calcite_p1, 0, 0
440, Dolomite, 0.0246411, 0.0142021
440, Dolomite_p1, 0, 0
440, O2g_eq, 0.0836881, 0.0011549
440, O2g_si, 0, 0
460, ID, 0, 0
460, H, 3.51522e-14, 6.28657e-16
460, O, 0.0317917, 0.000445065
460, Charge, 0.00753923, 0.000119952
460, C, 0.000598644, 2.42974e-05
460, Ca, 0.000600299, 2.44311e-05
460, Cl, 0.0143973, 0.00637336
460, Mg, 0.0677921, 0.0158669
460, Calcite, 0.0003902, 1.9257e-05
460, Calcite_p1, 0, 0
460, Dolomite, 0.0128875, 0.0100163
460, Dolomite_p1, 0, 0
460, O2g_eq, 0.0812584, 0.00113768
460, O2g_si, 0, 0
480, ID, 0, 0
480, H, 3.58576e-14, 6.04745e-16
480, O, 0.0309867, 0.000441054
480, Charge, 0.00722698, 0.000117467
480, C, 0.000607134, 2.35285e-05
480, Ca, 0.00060929, 2.37256e-05
480, Cl, 0.00374346, 0.00196574
480, Mg, 0.04042, 0.0134234
480, Calcite, 0.000388391, 1.64682e-05
480, Calcite_p1, 0, 0
480, Dolomite, 0.00312571, 0.000640164
480, Dolomite_p1, 0, 0
480, O2g_eq, 0.0791289, 0.00112619
480, O2g_si, 0, 0
500, ID, 0, 0
500, H, 3.64637e-14, 6.36339e-16
500, O, 0.0302192, 0.000436687
500, Charge, 0.00693139, 0.000114918
500, C, 0.000609576, 2.32842e-05
500, Ca, 0.000612185, 2.34914e-05
500, Cl, 0.000865377, 0.000464931
500, Mg, 0.017595, 0.00765859
500, Calcite, 0.000387095, 1.60962e-05
500, Calcite_p1, 0, 0
500, Dolomite, 0.00378159, 0.000835746
500, Dolomite_p1, 0, 0
500, O2g_eq, 0.0770378, 0.00111302
500, O2g_si, 0, 0

BIN
share/poet/barite/barite_het.qs2
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BIN
share/poet/surfex/PoetEGU_surfex_500.qs2
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1
src/Chemistry/ChemistryModule.hpp
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@ -299,6 +299,7 @@ namespace poet
CHEM_DHT_SIGNIF_VEC,
CHEM_DHT_SNAPS,
CHEM_DHT_READ_FILE,
CHEM_INTERP,
CHEM_IP_ENABLE,
CHEM_IP_MIN_ENTRIES,
CHEM_IP_SIGNIF_VEC,

13
src/Chemistry/MasterFunctions.cpp
View File

@ -448,6 +448,19 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
ftype = CHEM_WORK_LOOP;
PropagateFunctionType(ftype);
ftype = CHEM_INTERP;
PropagateFunctionType(ftype);
if(this->runtime_params->rollback_simulation){
this->interp_enabled = false;
int interp_flag = 0;
ChemBCast(&interp_flag, 1, MPI_INT);
} else {
this->interp_enabled = true;
int interp_flag = 1;
ChemBCast(&interp_flag, 1, MPI_INT);
}
MPI_Barrier(this->group_comm);
static uint32_t iteration = 0;

9
src/Chemistry/WorkerFunctions.cpp
View File

@ -67,6 +67,13 @@ namespace poet
MPI_INT, 0, this->group_comm);
break;
}
case CHEM_INTERP:
{
int interp_flag;
ChemBCast(&interp_flag, 1, MPI_INT);
this->interp_enabled = (interp_flag == 1);
break;
}
case CHEM_WORK_LOOP:
{
WorkerProcessPkgs(timings, iteration);
@ -254,7 +261,7 @@ namespace poet
for (std::size_t wp_i = 0; wp_i < s_curr_wp.size; wp_i++)
{
if (!s_curr_wp.mapping[wp_i] == CHEM_PQC) // only copy if surrogate was used
if (s_curr_wp.mapping[wp_i] != CHEM_PQC) // only copy if surrogate was used
{
std::copy(s_curr_wp.output[wp_i].begin(), s_curr_wp.output[wp_i].end(),
mpi_buffer.begin() + sur_wp_offset + this->prop_count * wp_i);

73
src/poet.cpp
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@ -270,6 +270,10 @@ int parseInitValues(int argc, char **argv, RuntimeParameters &params)
Rcpp::as<uint32_t>(global_rt_setup->operator[]("control_iteration"));
params.species_epsilon =
Rcpp::as<std::vector<double>>(global_rt_setup->operator[]("species_epsilon"));
params.penalty_iteration =
Rcpp::as<uint32_t>(global_rt_setup->operator[]("penalty_iteration"));
params.max_penalty_iteration =
Rcpp::as<uint32_t>(global_rt_setup->operator[]("max_penalty_iteration"));
}
catch (const std::exception &e)
{
@ -302,33 +306,52 @@ void call_master_iter_end(RInside &R, const Field &trans, const Field &chem)
bool checkAndRollback(ChemistryModule &chem, RuntimeParameters &params, uint32_t &iter)
{
for (uint32_t i = 0; i < chem.error_stats_history.size(); i++)
{
if (iter == chem.error_stats_history[i].iteration)
{
const std::vector<double> &latest_mape = chem.error_stats_history.back().mape;
for (uint32_t j = 0; j < params.species_epsilon.size(); j++)
{
if (params.species_epsilon[j] < chem.error_stats_history[i].mape[j] && chem.error_stats_history[i].mape[j] != 0 && chem.control_iteration_counter > 1)
if (params.species_epsilon[j] < latest_mape[j] && latest_mape[j] != 0)
{
uint32_t rollback_iter = iter - params.control_iteration;
uint32_t rollback_iter = iter - (iter % params.control_iteration);
std::cout << chem.getField().GetProps()[j] << " with a MAPE value of " << chem.error_stats_history[i].mape[j] << " exceeds epsilon of "
std::cout << chem.getField().GetProps()[j] << " with a MAPE value of " << latest_mape[j] << " exceeds epsilon of "
<< params.species_epsilon[j] << "! " << std::endl;
Checkpoint_s checkpoint_read{.field = chem.getField()};
read_checkpoint("checkpoint" + std::to_string(rollback_iter) + ".hdf5", checkpoint_read);
iter = checkpoint_read.iteration;
chem.control_iteration_counter--;
return true;
}
}
}
}
MSG("All spezies are below their threshold values");
return false;
}
void updatePenaltyLogic(RuntimeParameters &params, bool roolback_happend)
{
if (roolback_happend)
{
params.rollback_simulation = true;
params.penalty_counter = params.penalty_iteration;
std::cout << "Penalty counter reset to: " << params.penalty_counter << std::endl;
MSG("Rollback! Penalty phase started for " + std::to_string(params.penalty_iteration) + " iterations.");
}
else
{
if (params.rollback_simulation && params.penalty_counter == 0)
{
params.rollback_simulation = false;
MSG("Penalty phase ended. Interpolation re-enabled.");
}
else if (!params.rollback_simulation)
{
params.penalty_iteration = std::min(params.penalty_iteration *= 2, params.max_penalty_iteration);
MSG("Stable surrogate phase detected. Penalty iteration doubled to " + std::to_string(params.penalty_iteration) + " iterations.");
}
}
}
static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
DiffusionModule &diffusion,
ChemistryModule &chem)
@ -344,13 +367,21 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
}
R["TMP_PROPS"] = Rcpp::wrap(chem.getField().GetProps());
params.next_penalty_check = params.penalty_iteration;
/* SIMULATION LOOP */
double dSimTime{0};
for (uint32_t iter = 1; iter < maxiter + 1; iter++)
{
// Penalty countdown
if (params.rollback_simulation && params.penalty_counter > 0)
{
params.penalty_counter--;
std::cout << "Penalty counter: " << params.penalty_counter << std::endl;
}
params.control_iteration_active = (iter % params.control_iteration == 0 && iter != 0);
params.control_iteration_active = (iter % params.control_iteration == 0 /* && iter != 0 */);
double start_t = MPI_Wtime();
@ -459,12 +490,6 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
// TODO: write checkpoint
// checkpoint struct --> field and iteration
/*else if (iter == 2) {
Checkpoint_s checkpoint_read{.field = chem.getField()};
read_checkpoint("checkpoint1.hdf5", checkpoint_read);
iter = checkpoint_read.iteration;
}*/
diffusion.getField().update(chem.getField());
MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
@ -473,12 +498,18 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
if (iter % params.control_iteration == 0)
{
writeStatsToCSV(chem.error_stats_history, chem.getField().GetProps(), "stats_overview");
write_checkpoint("checkpoint" + std::to_string(iter) + ".hdf5",
{.field = chem.getField(), .iteration = iter});
checkAndRollback(chem, params, iter);
}
if (iter == params.next_penalty_check)
{
bool roolback_happend = checkAndRollback(chem, params, iter);
updatePenaltyLogic(params, roolback_happend);
params.next_penalty_check = iter + params.penalty_iteration;
}
// MSG();
} // END SIMULATION LOOP

5
src/poet.hpp.in
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@ -52,6 +52,11 @@ struct RuntimeParameters {
bool print_progress = false;
std::uint32_t penalty_iteration = 0;
std::uint32_t max_penalty_iteration = 0;
std::uint32_t penalty_counter = 0;
std::uint32_t next_penalty_check = 0;
bool rollback_simulation = false;
bool control_iteration_active = false;
std::uint32_t control_iteration = 1;