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Rollback error
This commit is contained in:
rastogi
parent
d1d6211c30
commit
86723e6efb
408
bin/bar_iter2500_ctrl50/stats_overview
Normal file
408
bin/bar_iter2500_ctrl50/stats_overview
Normal file
@ -0,0 +1,408 @@
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Iteration Rollback Species MAPE RRSME
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---------------------------------------------------------------------------
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50 0 cell_ID 0 0
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50 0 ID 0 0
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50 0 H 3.93916e-15 1.07622e-16
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50 0 O 6.88678e-10 1.64957e-11
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50 0 Charge 5.44868e-06 1.71864e-05
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50 0 Ba 20.9562 0.457779
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50 0 Cl 20.9558 0.457775
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50 0 S 1.54028e-05 3.68939e-07
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50 0 Sr 1.54028e-05 3.68939e-07
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50 0 Barite nan nan
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50 0 Barite_p1 nan nan
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50 0 Celestite nan nan
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50 0 Celestite_p1 nan nan
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100 0 cell_ID 0 0
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100 0 ID 0 0
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||||
100 0 H 3.51977e-15 9.89161e-17
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100 0 O 6.79437e-08 1.48233e-09
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100 0 Charge 0.000248213 0.000117616
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100 0 Ba 21.0306 0.458591
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100 0 Cl 21.0296 0.45858
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100 0 S 0.00151961 3.31533e-05
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100 0 Sr 0.00151961 3.31533e-05
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100 0 Barite nan nan
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100 0 Barite_p1 nan nan
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100 0 Celestite nan nan
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100 0 Celestite_p1 nan nan
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150 0 cell_ID 0 0
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150 0 ID 0 0
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150 0 H 4.6091e-15 1.21786e-16
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150 0 O 7.79581e-08 1.70074e-09
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150 0 Charge 0.000173079 5.80162e-05
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150 0 Ba 20.9973 0.458228
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150 0 Cl 20.995 0.458203
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150 0 S 0.00174359 3.80384e-05
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150 0 Sr 0.00174359 3.80384e-05
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150 0 Barite nan nan
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150 0 Barite_p1 nan nan
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150 0 Celestite nan nan
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150 0 Celestite_p1 nan nan
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200 0 cell_ID 0 0
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200 0 ID 0 0
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200 0 H 4.18581e-15 1.68294e-16
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200 0 O 3.27669e-08 7.8285e-10
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200 0 Charge 0.000329078 0.000137382
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200 0 Ba 19.7324 0.44406
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200 0 Cl 20.9605 0.457824
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200 0 S 0.000732852 1.75089e-05
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200 0 Sr 0.000732853 1.7509e-05
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200 0 Barite nan nan
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200 0 Barite_p1 nan nan
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200 0 Celestite nan nan
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200 0 Celestite_p1 nan nan
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250 0 cell_ID 0 0
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250 0 ID 0 0
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250 0 H 4.25375e-15 1.85551e-16
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250 0 O 1.93057e-08 5.4348e-10
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250 0 Charge 6.78558e-05 4.80262e-05
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250 0 Ba 18.1897 0.426275
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250 0 Cl 20.9065 0.457236
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250 0 S 0.000431779 1.21551e-05
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250 0 Sr 0.000431778 1.21551e-05
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250 0 Barite nan nan
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250 0 Barite_p1 nan nan
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250 0 Celestite nan nan
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250 0 Celestite_p1 nan nan
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300 0 cell_ID 0 0
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300 0 ID 0 0
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300 0 H 2.84541e-15 2.25301e-16
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300 0 O 2.4859e-09 1.13536e-10
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300 0 Charge 7.66528e-05 5.63488e-05
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300 0 Ba 10.6398 0.326061
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300 0 Cl 13.2832 0.364461
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300 0 S 5.55985e-05 2.5393e-06
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300 0 Sr 5.55987e-05 2.5393e-06
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300 0 Barite nan nan
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300 0 Barite_p1 nan nan
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300 0 Celestite nan nan
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300 0 Celestite_p1 nan nan
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350 0 cell_ID 0 0
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350 0 ID 0 0
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350 0 H 5.57396e-15 8.54152e-16
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350 0 O 8.15889e-09 2.6623e-10
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350 0 Charge 0.000152922 7.66644e-05
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350 0 Ba 15.2355 0.404672
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350 0 Cl 20.7159 0.455145
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350 0 S 0.000182478 5.95438e-06
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350 0 Sr 0.000182478 5.95438e-06
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350 0 Barite nan nan
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350 0 Barite_p1 nan nan
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350 0 Celestite nan nan
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350 0 Celestite_p1 nan nan
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400 0 cell_ID 0 0
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400 0 ID 0 0
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400 0 H 3.96336e-15 6.14085e-16
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400 0 O 2.11072e-09 9.7774e-11
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400 0 Charge 0.000120827 6.9665e-05
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400 0 Ba 9.67073 0.310681
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400 0 Cl 14.8318 0.385119
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400 0 S 4.72074e-05 2.18677e-06
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400 0 Sr 4.72075e-05 2.18677e-06
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400 0 Barite nan nan
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400 0 Barite_p1 nan nan
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400 0 Celestite nan nan
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400 0 Celestite_p1 nan nan
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450 0 cell_ID 0 0
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450 0 ID 0 0
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450 0 H 8.20727e-15 1.38092e-15
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450 0 O 5.7187e-09 1.91273e-10
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450 0 Charge 0.000273077 9.52212e-05
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450 0 Ba 12.1317 0.373048
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450 0 Cl 20.5128 0.452909
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450 0 S 0.000127901 4.27792e-06
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450 0 Sr 0.000127902 4.27792e-06
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450 0 Barite nan nan
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450 0 Barite_p1 nan nan
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450 0 Celestite nan nan
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450 0 Celestite_p1 nan nan
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500 0 cell_ID 0 0
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500 0 ID 0 0
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500 0 H 1.03184e-14 1.71891e-15
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500 0 O 4.62501e-09 1.62548e-10
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500 0 Charge 0.000405359 0.000113414
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500 0 Ba 10.1853 0.470833
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500 0 Cl 20.4466 0.452176
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500 0 S 0.000103441 3.63547e-06
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500 0 Sr 0.000103441 3.63547e-06
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500 0 Barite nan nan
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500 0 Barite_p1 nan nan
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500 0 Celestite nan nan
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500 0 Celestite_p1 nan nan
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550 0 cell_ID 0 0
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550 0 ID 0 0
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550 0 H 1.1928e-14 1.86638e-15
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550 0 O 3.8468e-09 1.36066e-10
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550 0 Charge 0.000571435 0.000137678
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550 0 Ba 9.04749 0.302231
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550 0 Cl 20.3465 0.451066
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550 0 S 8.60356e-05 3.04319e-06
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550 0 Sr 8.60357e-05 3.04319e-06
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550 0 Barite nan nan
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550 0 Barite_p1 nan nan
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550 0 Celestite nan nan
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550 0 Celestite_p1 nan nan
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600 0 cell_ID 0 0
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600 0 ID 0 0
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600 0 H 1.51012e-14 2.26397e-15
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600 0 O 3.30981e-09 1.19638e-10
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600 0 Charge 0.00076854 0.000158448
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600 0 Ba 7.46615 0.343072
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600 0 Cl 20.2374 0.449855
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600 0 S 7.40255e-05 2.67578e-06
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600 0 Sr 7.40256e-05 2.67578e-06
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600 0 Barite nan nan
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600 0 Barite_p1 nan nan
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600 0 Celestite nan nan
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600 0 Celestite_p1 nan nan
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650 0 cell_ID 0 0
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650 0 ID 0 0
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650 0 H 1.79871e-14 2.53511e-15
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650 0 O 2.93876e-09 1.09714e-10
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650 0 Charge 0.00089535 0.000163938
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650 0 Ba 6.28695 0.263701
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650 0 Cl 20.1305 0.448665
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650 0 S 6.57268e-05 2.45382e-06
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650 0 Sr 6.57269e-05 2.45382e-06
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650 0 Barite nan nan
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650 0 Barite_p1 nan nan
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650 0 Celestite nan nan
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650 0 Celestite_p1 nan nan
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700 0 cell_ID 0 0
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700 0 ID 0 0
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700 0 H 2.0374e-14 2.75034e-15
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700 0 O 2.68909e-09 1.03005e-10
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700 0 Charge 0.00108077 0.000181144
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700 0 Ba 5.42061 0.231248
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700 0 Cl 20.0145 0.44737
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700 0 S 6.01428e-05 2.30377e-06
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700 0 Sr 6.01429e-05 2.30378e-06
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700 0 Barite nan nan
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700 0 Barite_p1 nan nan
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700 0 Celestite nan nan
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700 0 Celestite_p1 nan nan
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750 0 cell_ID 0 0
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750 0 ID 0 0
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750 0 H 2.19218e-14 2.84686e-15
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750 0 O 2.54251e-09 9.9872e-11
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750 0 Charge 0.00122877 0.000194343
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750 0 Ba 4.59363 0.21319
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750 0 Cl 19.9021 0.446113
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750 0 S 5.68645e-05 2.2337e-06
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750 0 Sr 5.68645e-05 2.2337e-06
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750 0 Barite nan nan
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750 0 Barite_p1 nan nan
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750 0 Celestite nan nan
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750 0 Celestite_p1 nan nan
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800 0 cell_ID 0 0
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800 0 ID 0 0
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800 0 H 2.25269e-14 2.85979e-15
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800 0 O 2.41243e-09 9.72459e-11
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800 0 Charge 0.00137614 0.000208947
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800 0 Ba 3.9624 0.197252
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800 0 Cl 19.7776 0.444715
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800 0 S 5.39551e-05 2.17496e-06
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800 0 Sr 5.39552e-05 2.17496e-06
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800 0 Barite nan nan
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800 0 Barite_p1 nan nan
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800 0 Celestite nan nan
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800 0 Celestite_p1 nan nan
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850 0 cell_ID 0 0
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850 0 ID 0 0
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850 0 H 2.33059e-14 2.90856e-15
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850 0 O 2.31237e-09 9.70504e-11
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850 0 Charge 0.00153458 0.000223602
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850 0 Ba 3.42237 0.21548
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850 0 Cl 19.6577 0.443364
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850 0 S 5.17175e-05 2.17059e-06
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850 0 Sr 5.17174e-05 2.17059e-06
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850 0 Barite nan nan
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850 0 Barite_p1 nan nan
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850 0 Celestite nan nan
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850 0 Celestite_p1 nan nan
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900 0 cell_ID 0 0
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900 0 ID 0 0
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900 0 H 2.319e-14 2.8684e-15
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900 0 O 2.23172e-09 9.79285e-11
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900 0 Charge 0.00165483 0.000235725
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900 0 Ba 2.95167 0.170046
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900 0 Cl 19.5339 0.441966
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900 0 S 4.99135e-05 2.19022e-06
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900 0 Sr 4.99135e-05 2.19022e-06
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900 0 Barite nan nan
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900 0 Barite_p1 nan nan
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900 0 Celestite nan nan
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900 0 Celestite_p1 nan nan
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950 0 cell_ID 0 0
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950 0 ID 0 0
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950 0 H 2.33461e-14 2.84483e-15
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950 0 O 2.19652e-09 9.60769e-11
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950 0 Charge 0.00178445 0.000244482
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950 0 Ba 2.5448 0.157779
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950 0 Cl 19.413 0.440595
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950 0 S 4.91263e-05 2.14881e-06
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950 0 Sr 4.91264e-05 2.14881e-06
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950 0 Barite nan nan
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950 0 Barite_p1 nan nan
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950 0 Celestite nan nan
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950 0 Celestite_p1 nan nan
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1000 0 cell_ID 0 0
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1000 0 ID 0 0
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1000 0 H 2.41625e-14 2.89889e-15
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1000 0 O 2.13404e-09 9.02651e-11
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1000 0 Charge 0.00193044 0.000252406
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1000 0 Ba 2.18821 0.145989
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1000 0 Cl 19.2918 0.439219
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1000 0 S 4.77289e-05 2.01884e-06
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1000 0 Sr 4.77289e-05 2.01883e-06
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1000 0 Barite nan nan
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1000 0 Barite_p1 nan nan
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1000 0 Celestite nan nan
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1000 0 Celestite_p1 nan nan
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1050 0 cell_ID 0 0
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1050 0 ID 0 0
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1050 0 H 2.40146e-14 2.86076e-15
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1050 0 O 2.11256e-09 9.26678e-11
|
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1050 0 Charge 0.00204853 0.000260832
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1050 0 Ba 1.88968 0.135615
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1050 0 Cl 19.1693 0.437821
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1050 0 S 4.72485e-05 2.07257e-06
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1050 0 Sr 4.72485e-05 2.07256e-06
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1050 0 Barite nan nan
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1050 0 Barite_p1 nan nan
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1050 0 Celestite nan nan
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1050 0 Celestite_p1 nan nan
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1100 0 cell_ID 0 0
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||||
1100 0 ID 0 0
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||||
1100 0 H 2.44833e-14 2.87658e-15
|
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1100 0 O 2.07339e-09 8.90792e-11
|
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1100 0 Charge 0.00218271 0.000268243
|
||||
1100 0 Ba 1.63455 0.127746
|
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1100 0 Cl 19.0421 0.436367
|
||||
1100 0 S 4.63724e-05 1.99231e-06
|
||||
1100 0 Sr 4.63725e-05 1.99231e-06
|
||||
1100 0 Barite nan nan
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||||
1100 0 Barite_p1 nan nan
|
||||
1100 0 Celestite nan nan
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1100 0 Celestite_p1 nan nan
|
||||
|
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1150 0 cell_ID 0 0
|
||||
1150 0 ID 0 0
|
||||
1150 0 H 2.48096e-14 2.9007e-15
|
||||
1150 0 O 2.01771e-09 8.78618e-11
|
||||
1150 0 Charge 0.00234062 0.000278661
|
||||
1150 0 Ba 1.3946 0.118165
|
||||
1150 0 Cl 18.9116 0.434868
|
||||
1150 0 S 4.51269e-05 1.96508e-06
|
||||
1150 0 Sr 4.51271e-05 1.96508e-06
|
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1150 0 Barite nan nan
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1150 0 Barite_p1 nan nan
|
||||
1150 0 Celestite nan nan
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||||
1150 0 Celestite_p1 nan nan
|
||||
|
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1200 0 cell_ID 0 0
|
||||
1200 0 ID 0 0
|
||||
1200 0 H 2.56361e-14 2.94803e-15
|
||||
1200 0 O 1.99311e-09 1.03011e-10
|
||||
1200 0 Charge 0.00252141 0.000289185
|
||||
1200 0 Ba 1.18379 0.10696
|
||||
1200 0 Cl 18.7775 0.433323
|
||||
1200 0 S 4.45769e-05 2.30395e-06
|
||||
1200 0 Sr 4.4577e-05 2.30395e-06
|
||||
1200 0 Barite nan nan
|
||||
1200 0 Barite_p1 nan nan
|
||||
1200 0 Celestite nan nan
|
||||
1200 0 Celestite_p1 nan nan
|
||||
|
||||
1250 0 cell_ID 0 0
|
||||
1250 0 ID 0 0
|
||||
1250 0 H 2.8614e-14 3.19016e-15
|
||||
1250 0 O 2.00146e-09 8.92335e-11
|
||||
1250 0 Charge 0.0028145 0.000307112
|
||||
1250 0 Ba 0.960598 0.0966373
|
||||
1250 0 Cl 18.6392 0.431725
|
||||
1250 0 S 4.47637e-05 1.99577e-06
|
||||
1250 0 Sr 4.47637e-05 1.99576e-06
|
||||
1250 0 Barite nan nan
|
||||
1250 0 Barite_p1 nan nan
|
||||
1250 0 Celestite nan nan
|
||||
1250 0 Celestite_p1 nan nan
|
||||
|
||||
1300 0 cell_ID 0 0
|
||||
1300 0 ID 0 0
|
||||
1300 0 H 2.97098e-14 3.28823e-15
|
||||
1300 0 O 2.0422e-09 8.86139e-11
|
||||
1300 0 Charge 0.00301719 0.000318845
|
||||
1300 0 Ba 0.762449 0.0858597
|
||||
1300 0 Cl 18.4976 0.430082
|
||||
1300 0 S 4.56748e-05 1.9819e-06
|
||||
1300 0 Sr 4.56749e-05 1.9819e-06
|
||||
1300 0 Barite nan nan
|
||||
1300 0 Barite_p1 nan nan
|
||||
1300 0 Celestite nan nan
|
||||
1300 0 Celestite_p1 nan nan
|
||||
|
||||
1350 0 cell_ID 0 0
|
||||
1350 0 ID 0 0
|
||||
1350 0 H 3.05431e-14 3.33974e-15
|
||||
1350 0 O 2.07814e-09 9.1191e-11
|
||||
1350 0 Charge 0.0031656 0.000329684
|
||||
1350 0 Ba 0.623239 0.170699
|
||||
1350 0 Cl 18.344 0.428292
|
||||
1350 0 S 4.64785e-05 2.03954e-06
|
||||
1350 0 Sr 4.64786e-05 2.03954e-06
|
||||
1350 0 Barite nan nan
|
||||
1350 0 Barite_p1 nan nan
|
||||
1350 0 Celestite nan nan
|
||||
1350 0 Celestite_p1 nan nan
|
||||
|
||||
1400 0 cell_ID 0 0
|
||||
1400 0 ID 0 0
|
||||
1400 0 H 3.10779e-14 3.36106e-15
|
||||
1400 0 O 2.11411e-09 8.9703e-11
|
||||
1400 0 Charge 0.00318683 0.000330116
|
||||
1400 0 Ba 0.471072 0.0678151
|
||||
1400 0 Cl 18.1862 0.426445
|
||||
1400 0 S 4.72832e-05 2.00626e-06
|
||||
1400 0 Sr 4.72832e-05 2.00626e-06
|
||||
1400 0 Barite nan nan
|
||||
1400 0 Barite_p1 nan nan
|
||||
1400 0 Celestite nan nan
|
||||
1400 0 Celestite_p1 nan nan
|
||||
|
||||
1450 0 cell_ID 0 0
|
||||
1450 0 ID 0 0
|
||||
1450 0 H 3.15316e-14 3.37089e-15
|
||||
1450 0 O 2.13598e-09 9.04636e-11
|
||||
1450 0 Charge 0.00330733 0.000342
|
||||
1450 0 Ba 0.371214 0.0782187
|
||||
1450 0 Cl 18.0268 0.424573
|
||||
1450 0 S 4.77722e-05 2.02327e-06
|
||||
1450 0 Sr 4.77723e-05 2.02327e-06
|
||||
1450 0 Barite nan nan
|
||||
1450 0 Barite_p1 nan nan
|
||||
1450 0 Celestite nan nan
|
||||
1450 0 Celestite_p1 nan nan
|
||||
|
||||
@ -30,7 +30,7 @@ alpha[inds] <- 1e-7
|
||||
## Define grid configuration for POET model
|
||||
grid_setup <- list(
|
||||
pqc_in_file = "./barite_fgcs_2.pqi",
|
||||
pqc_db_file = "../barite/db_barite.dat", ## database file
|
||||
pqc_db_file = "./db_barite.dat", ## database file
|
||||
grid_def = grid, ## grid definition, IDs according to the Phreeqc input
|
||||
grid_size = c(dim_cols, dim_rows), ## grid size in meters
|
||||
constant_cells = c() ## IDs of cells with constant concentration
|
||||
@ -104,18 +104,19 @@ setup <- list(
|
||||
Chemistry = chemistry_setup
|
||||
)
|
||||
|
||||
|
||||
iterations <- 200
|
||||
dt <- 1000
|
||||
control_iteration <- 50
|
||||
species_epsilon <- rep(0.001, length(dht_species))
|
||||
out_save <- seq(50, iterations, by = 50)
|
||||
iterations <- 100
|
||||
dt <- 200
|
||||
checkpoint_interval <- 5
|
||||
control_interval <- 5
|
||||
mape_threshold <- c(13, 3.5e-3)
|
||||
#out_save <- seq(50, iterations, by = 50)
|
||||
|
||||
|
||||
list(
|
||||
timesteps = rep(dt, iterations),
|
||||
store_result = TRUE,
|
||||
out_save = out_save,
|
||||
control_iteration = control_iteration,
|
||||
species_epsilon = species_epsilon
|
||||
)
|
||||
store_result = FALSE,
|
||||
#out_save = out_save,
|
||||
checkpoint_interval = checkpoint_interval,
|
||||
control_interval = control_interval,
|
||||
mape_threshold = mape_threshold
|
||||
)
|
||||
BIN
bin/barite_fgcs_2.qs2
Normal file
BIN
bin/barite_fgcs_2.qs2
Normal file
Binary file not shown.
@ -115,12 +115,11 @@ setup <- list(
|
||||
Chemistry = chemistry_setup # Parameters related to the chemistry process
|
||||
)
|
||||
|
||||
iterations <- 500
|
||||
iterations <- 5000
|
||||
dt <- 200
|
||||
checkpoint_interval <- 50
|
||||
checkpoint_interval <- 100
|
||||
control_interval <- 100
|
||||
mape_threshold <- c(.0, .0, 1e-12, 1e-1, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0)
|
||||
rrmse_threshold <- c(.0, .0, 1e-12, 1e-4, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0)
|
||||
mape_threshold <- c(13, 3.5e-3)
|
||||
#out_save <- seq(50, iterations, by = 50)
|
||||
|
||||
|
||||
@ -130,6 +129,5 @@ list(
|
||||
#out_save = out_save,
|
||||
checkpoint_interval = checkpoint_interval,
|
||||
control_interval = control_interval,
|
||||
mape_threshold = mape_threshold,
|
||||
rrmse_threshold = rrmse_threshold
|
||||
mape_threshold = mape_threshold
|
||||
)
|
||||
Binary file not shown.
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Binary file not shown.
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Binary file not shown.
@ -1,72 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
100 0 cell_ID 0 0
|
||||
100 0 ID 0 0
|
||||
100 0 H 3.12231e-14 1.1509e-15
|
||||
100 0 O 5.71631e-09 1.52456e-10
|
||||
100 0 Charge 0.00277434 0.000180148
|
||||
100 0 C 0.000123678 2.12884e-05
|
||||
100 0 Ca 0.00012359 2.12719e-05
|
||||
100 0 Cl 52.4183 0.723995
|
||||
100 0 Mg 0.25793 0.0507445
|
||||
100 0 Calcite 7.41077e-06 1.27769e-06
|
||||
100 0 Calcite_p1 0 0
|
||||
100 0 Dolomite 0 0
|
||||
100 0 Dolomite_p1 0 0
|
||||
|
||||
200 1 cell_ID 0 0
|
||||
200 1 ID 0 0
|
||||
200 1 H 2.95859e-14 9.60014e-16
|
||||
200 1 O 5.02824e-09 6.20613e-11
|
||||
200 1 Charge 0.00161321 8.9929e-05
|
||||
200 1 C 2.83375e-05 3.68986e-06
|
||||
200 1 Ca 2.82814e-05 3.6869e-06
|
||||
200 1 Cl 4.33261 0.208132
|
||||
200 1 Mg 0.261454 0.0511126
|
||||
200 1 Calcite 1.69344e-06 2.19948e-07
|
||||
200 1 Calcite_p1 0 0
|
||||
200 1 Dolomite 2.12138e-07 4.39278e-07
|
||||
200 1 Dolomite_p1 0 0
|
||||
|
||||
300 1 cell_ID 0 0
|
||||
300 1 ID 0 0
|
||||
300 1 H 2.61483e-14 8.44115e-16
|
||||
300 1 O 4.20912e-09 5.28953e-11
|
||||
300 1 Charge 0.00111694 4.8082e-05
|
||||
300 1 C 9.01588e-06 1.37917e-06
|
||||
300 1 Ca 8.98915e-06 1.37725e-06
|
||||
300 1 Cl 0.0250508 0.0158114
|
||||
300 1 Mg 0.0368942 0.0192029
|
||||
300 1 Calcite 5.42801e-07 8.23432e-08
|
||||
300 1 Calcite_p1 0 0
|
||||
300 1 Dolomite 1.34065e-05 1.50929e-05
|
||||
300 1 Dolomite_p1 0 0
|
||||
|
||||
400 1 cell_ID 0 0
|
||||
400 1 ID 0 0
|
||||
400 1 H 2.52669e-14 7.70988e-16
|
||||
400 1 O 3.13537e-09 4.41261e-11
|
||||
400 1 Charge 0.00111045 4.73189e-05
|
||||
400 1 C 5.21852e-06 4.67209e-07
|
||||
400 1 Ca 5.28321e-06 4.7664e-07
|
||||
400 1 Cl 1.88383e-08 1.72516e-08
|
||||
400 1 Mg 1.6654e-07 7.23985e-08
|
||||
400 1 Calcite 3.29709e-07 3.02443e-08
|
||||
400 1 Calcite_p1 0 0
|
||||
400 1 Dolomite 0.000108165 7.44989e-05
|
||||
400 1 Dolomite_p1 0 0
|
||||
|
||||
500 1 cell_ID 0 0
|
||||
500 1 ID 0 0
|
||||
500 1 H 2.5648e-14 8.49637e-16
|
||||
500 1 O 2.06816e-09 3.48582e-11
|
||||
500 1 Charge 0.00117171 7.1904e-05
|
||||
500 1 C 4.68561e-06 3.1246e-07
|
||||
500 1 Ca 4.847e-06 3.29307e-07
|
||||
500 1 Cl 8.19957e-11 4.15952e-11
|
||||
500 1 Mg 2.88349e-07 1.01377e-07
|
||||
500 1 Calcite 3.12577e-07 2.30026e-08
|
||||
500 1 Calcite_p1 0 0
|
||||
500 1 Dolomite 7.6329e-05 3.37797e-05
|
||||
500 1 Dolomite_p1 0 0
|
||||
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,72 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
100 0 cell_ID 0 0
|
||||
100 0 ID 0 0
|
||||
100 0 H 3.47278e-14 1.28046e-15
|
||||
100 0 O 3.91041e-09 1.46205e-10
|
||||
100 0 Charge 0.00341346 0.000209852
|
||||
100 0 C 0.00012351 2.10537e-05
|
||||
100 0 Ca 0.00012342 2.10371e-05
|
||||
100 0 Cl 51.8517 0.720026
|
||||
100 0 Mg 0.0164251 0.0119904
|
||||
100 0 Calcite 7.40172e-06 1.26365e-06
|
||||
100 0 Calcite_p1 0 0
|
||||
100 0 Dolomite 0 0
|
||||
100 0 Dolomite_p1 0 0
|
||||
|
||||
200 1 cell_ID 0 0
|
||||
200 1 ID 0 0
|
||||
200 1 H 2.85412e-14 9.17937e-16
|
||||
200 1 O 4.25235e-09 5.35197e-11
|
||||
200 1 Charge 0.00115635 6.27422e-05
|
||||
200 1 C 2.84308e-05 3.72039e-06
|
||||
200 1 Ca 2.83753e-05 3.71755e-06
|
||||
200 1 Cl 4.21085 0.205107
|
||||
200 1 Mg 0.0583267 0.0238491
|
||||
200 1 Calcite 1.6987e-06 2.21727e-07
|
||||
200 1 Calcite_p1 0 0
|
||||
200 1 Dolomite 1.4852e-07 2.49534e-07
|
||||
200 1 Dolomite_p1 0 0
|
||||
|
||||
300 1 cell_ID 0 0
|
||||
300 1 ID 0 0
|
||||
300 1 H 3.09033e-14 1.04628e-15
|
||||
300 1 O 3.61033e-09 4.49029e-11
|
||||
300 1 Charge 0.00199629 0.000104649
|
||||
300 1 C 8.92201e-06 1.3502e-06
|
||||
300 1 Ca 8.88482e-06 1.34813e-06
|
||||
300 1 Cl 0.0252149 0.0158115
|
||||
300 1 Mg 0.0271398 0.0163938
|
||||
300 1 Calcite 5.36046e-07 8.05148e-08
|
||||
300 1 Calcite_p1 0 0
|
||||
300 1 Dolomite 8.76776e-06 8.08383e-06
|
||||
300 1 Dolomite_p1 0 0
|
||||
|
||||
400 1 cell_ID 0 0
|
||||
400 1 ID 0 0
|
||||
400 1 H 2.47784e-14 8.02966e-16
|
||||
400 1 O 2.77372e-09 3.82347e-11
|
||||
400 1 Charge 0.00109769 4.46829e-05
|
||||
400 1 C 5.18807e-06 4.53038e-07
|
||||
400 1 Ca 5.25706e-06 4.58743e-07
|
||||
400 1 Cl 7.98413e-08 6.88159e-08
|
||||
400 1 Mg 3.17154e-07 1.76467e-07
|
||||
400 1 Calcite 3.28375e-07 2.88573e-08
|
||||
400 1 Calcite_p1 0 0
|
||||
400 1 Dolomite 9.74408e-05 5.10781e-05
|
||||
400 1 Dolomite_p1 0 0
|
||||
|
||||
500 1 cell_ID 0 0
|
||||
500 1 ID 0 0
|
||||
500 1 H 2.58635e-14 8.70649e-16
|
||||
500 1 O 1.81852e-09 2.99676e-11
|
||||
500 1 Charge 0.00140547 7.9273e-05
|
||||
500 1 C 4.61893e-06 3.09187e-07
|
||||
500 1 Ca 4.79576e-06 3.21992e-07
|
||||
500 1 Cl 2.35937e-10 1.70544e-10
|
||||
500 1 Mg 3.04927e-07 9.42059e-08
|
||||
500 1 Calcite 3.10603e-07 2.22112e-08
|
||||
500 1 Calcite_p1 0 0
|
||||
500 1 Dolomite 7.05202e-05 2.85239e-05
|
||||
500 1 Dolomite_p1 0 0
|
||||
|
||||
Binary file not shown.
@ -1,9 +1,8 @@
|
||||
iterations <- 1000
|
||||
dt <- 200
|
||||
checkpoint_interval <- 100
|
||||
control_interval <- 200
|
||||
mape_threshold <- c(.0, .0, 1e-12, .0, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0, .0, .0)
|
||||
rrmse_threshold <- c(.0, .0, 1e-12, 1e-1, 1e-1, 1e-2, 1e-2, 1e+1, 1e+1, 1e-3, 0, 1e-1, .0, 1e-1, .0)
|
||||
iterations <- 50
|
||||
dt <- 100
|
||||
checkpoint_interval <- 30
|
||||
control_interval <- 30
|
||||
mape_threshold <- c(15, 3.5e-3)
|
||||
#out_save <- seq(50, iterations, by = 50)
|
||||
|
||||
list(
|
||||
@ -12,6 +11,5 @@ list(
|
||||
#out_save = out_save,
|
||||
checkpoint_interval = checkpoint_interval,
|
||||
control_interval = control_interval,
|
||||
mape_threshold = mape_threshold,
|
||||
rrmse_threshold = rrmse_threshold
|
||||
mape_threshold = mape_threshold
|
||||
)
|
||||
|
||||
702
bin/dolo_iter5000_ctrl100/stats_overview
Normal file
702
bin/dolo_iter5000_ctrl100/stats_overview
Normal file
@ -0,0 +1,702 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
100 0 cell_ID 0 0
|
||||
100 0 ID 0 0
|
||||
100 0 H 2.18844e-13 2.3508e-15
|
||||
100 0 O 7.74064e-10 5.99467e-11
|
||||
100 0 Charge 0.00106332 1.91197e-05
|
||||
100 0 C 4.99071e-05 8.54475e-06
|
||||
100 0 Ca 4.98099e-05 8.5406e-06
|
||||
100 0 Cl 53.4103 0.729498
|
||||
100 0 Mg 574.09 40.3996
|
||||
100 0 Calcite 2.97712e-06 5.10747e-07
|
||||
100 0 Calcite_p1 0 0
|
||||
100 0 Dolomite 0 0
|
||||
100 0 Dolomite_p1 0 0
|
||||
|
||||
200 0 cell_ID 0 0
|
||||
200 0 ID 0 0
|
||||
200 0 H 1.45461e-13 2.02835e-15
|
||||
200 0 O 1.77353e-09 3.98413e-11
|
||||
200 0 Charge 0.00306683 0.000195477
|
||||
200 0 C 3.26453e-05 3.87623e-06
|
||||
200 0 Ca 3.25365e-05 3.86881e-06
|
||||
200 0 Cl 0.80518 0.0658725
|
||||
200 0 Mg 1.11841 0.0784984
|
||||
200 0 Calcite 1.95276e-06 2.32286e-07
|
||||
200 0 Calcite_p1 0 0
|
||||
200 0 Dolomite 8.91988e-08 1.36892e-07
|
||||
200 0 Dolomite_p1 0 0
|
||||
|
||||
300 0 cell_ID 0 0
|
||||
300 0 ID 0 0
|
||||
300 0 H 1.28929e-13 2.08607e-15
|
||||
300 0 O 1.98832e-09 3.20315e-11
|
||||
300 0 Charge 0.00308368 0.000205275
|
||||
300 0 C 1.38402e-05 1.49963e-06
|
||||
300 0 Ca 1.37458e-05 1.49129e-06
|
||||
300 0 Cl 0.21294 0.0480204
|
||||
300 0 Mg 0.347033 0.0566879
|
||||
300 0 Calcite 8.33919e-07 9.03909e-08
|
||||
300 0 Calcite_p1 0 0
|
||||
300 0 Dolomite 2.06494e-05 1.90553e-05
|
||||
300 0 Dolomite_p1 0 0
|
||||
|
||||
400 0 cell_ID 0 0
|
||||
400 0 ID 0 0
|
||||
400 0 H 1.18798e-13 2.22211e-15
|
||||
400 0 O 2.12492e-09 3.25215e-11
|
||||
400 0 Charge 0.0054528 0.000300836
|
||||
400 0 C 4.63403e-06 4.16373e-07
|
||||
400 0 Ca 4.6109e-06 4.18867e-07
|
||||
400 0 Cl 0.0117929 0.0093415
|
||||
400 0 Mg 0.129487 0.0490225
|
||||
400 0 Calcite 2.84786e-07 2.63573e-08
|
||||
400 0 Calcite_p1 0 0
|
||||
400 0 Dolomite 5.10317e-05 4.0673e-05
|
||||
400 0 Dolomite_p1 0 0
|
||||
|
||||
500 0 cell_ID 0 0
|
||||
500 0 ID 0 0
|
||||
500 0 H 1.64469e-13 3.24711e-15
|
||||
500 0 O 2.38672e-09 3.36816e-11
|
||||
500 0 Charge 0.0156509 0.000478742
|
||||
500 0 C 5.0614e-06 3.85162e-07
|
||||
500 0 Ca 5.11157e-06 4.01306e-07
|
||||
500 0 Cl 8.66337e-06 6.85903e-06
|
||||
500 0 Mg 0.0029058 0.00243145
|
||||
500 0 Calcite 3.24016e-07 2.70446e-08
|
||||
500 0 Calcite_p1 0 0
|
||||
500 0 Dolomite 0.00011975 6.80361e-05
|
||||
500 0 Dolomite_p1 0 0
|
||||
|
||||
600 0 cell_ID 0 0
|
||||
600 0 ID 0 0
|
||||
600 0 H 1.53889e-13 3.35709e-15
|
||||
600 0 O 2.14155e-09 3.0266e-11
|
||||
600 0 Charge 0.00885848 0.000369274
|
||||
600 0 C 5.49135e-06 3.37369e-07
|
||||
600 0 Ca 5.59275e-06 3.55331e-07
|
||||
600 0 Cl 6.4697e-08 4.80306e-08
|
||||
600 0 Mg 2.27172e-05 1.80996e-05
|
||||
600 0 Calcite 3.58148e-07 2.48357e-08
|
||||
600 0 Calcite_p1 0 0
|
||||
600 0 Dolomite 9.46725e-05 4.346e-05
|
||||
600 0 Dolomite_p1 0 0
|
||||
|
||||
700 0 cell_ID 0 0
|
||||
700 0 ID 0 0
|
||||
700 0 H 1.27942e-13 3.04134e-15
|
||||
700 0 O 1.93448e-09 2.73543e-11
|
||||
700 0 Charge 0.00660013 0.000315994
|
||||
700 0 C 4.44454e-06 2.30738e-07
|
||||
700 0 Ca 4.50211e-06 2.35584e-07
|
||||
700 0 Cl 2.24763e-09 1.42068e-09
|
||||
700 0 Mg 9.29061e-07 5.41597e-07
|
||||
700 0 Calcite 2.86415e-07 1.59625e-08
|
||||
700 0 Calcite_p1 0 0
|
||||
700 0 Dolomite 5.35277e-05 2.44822e-05
|
||||
700 0 Dolomite_p1 0 0
|
||||
|
||||
800 0 cell_ID 0 0
|
||||
800 0 ID 0 0
|
||||
800 0 H 9.01767e-14 2.42288e-15
|
||||
800 0 O 1.73768e-09 2.50849e-11
|
||||
800 0 Charge 0.00493151 0.000267517
|
||||
800 0 C 5.26187e-06 2.48526e-07
|
||||
800 0 Ca 5.5234e-06 2.6304e-07
|
||||
800 0 Cl 3.19431e-10 1.03735e-10
|
||||
800 0 Mg 5.78379e-07 1.24623e-07
|
||||
800 0 Calcite 3.66173e-07 1.98769e-08
|
||||
800 0 Calcite_p1 0 0
|
||||
800 0 Dolomite 6.40941e-05 1.88036e-05
|
||||
800 0 Dolomite_p1 0 0
|
||||
|
||||
900 0 cell_ID 0 0
|
||||
900 0 ID 0 0
|
||||
900 0 H 7.36775e-14 2.18556e-15
|
||||
900 0 O 1.45981e-09 2.2356e-11
|
||||
900 0 Charge 0.00425093 0.000241895
|
||||
900 0 C 5.2491e-06 2.21338e-07
|
||||
900 0 Ca 5.6815e-06 2.57909e-07
|
||||
900 0 Cl 1.57569e-10 1.53049e-11
|
||||
900 0 Mg 8.35577e-07 1.71042e-07
|
||||
900 0 Calcite 3.94105e-07 2.281e-08
|
||||
900 0 Calcite_p1 0 0
|
||||
900 0 Dolomite 0.000111682 3.18042e-05
|
||||
900 0 Dolomite_p1 0 0
|
||||
|
||||
1000 0 cell_ID 0 0
|
||||
1000 0 ID 0 0
|
||||
1000 0 H 6.49072e-14 2.08857e-15
|
||||
1000 0 O 1.10017e-09 1.86269e-11
|
||||
1000 0 Charge 0.00472862 0.00026294
|
||||
1000 0 C 5.82414e-06 2.56866e-07
|
||||
1000 0 Ca 6.23491e-06 2.79798e-07
|
||||
1000 0 Cl 1.05234e-10 5.75671e-12
|
||||
1000 0 Mg 8.71241e-07 1.84481e-07
|
||||
1000 0 Calcite 4.3359e-07 2.6967e-08
|
||||
1000 0 Calcite_p1 0 0
|
||||
1000 0 Dolomite 9.67655e-05 2.38361e-05
|
||||
1000 0 Dolomite_p1 0 0
|
||||
|
||||
1100 0 cell_ID 0 0
|
||||
1100 0 ID 0 0
|
||||
1100 0 H 4.62355e-14 1.54903e-15
|
||||
1100 0 O 9.03227e-10 1.67949e-11
|
||||
1100 0 Charge 0.00323621 0.000187334
|
||||
1100 0 C 6.79548e-06 4.26267e-07
|
||||
1100 0 Ca 7.26275e-06 4.12639e-07
|
||||
1100 0 Cl 7.70809e-11 4.13183e-12
|
||||
1100 0 Mg 1.10904e-06 1.98185e-07
|
||||
1100 0 Calcite 5.1971e-07 3.84898e-08
|
||||
1100 0 Calcite_p1 0 0
|
||||
1100 0 Dolomite 7.95979e-05 1.86924e-05
|
||||
1100 0 Dolomite_p1 0 0
|
||||
|
||||
1200 0 cell_ID 0 0
|
||||
1200 0 ID 0 0
|
||||
1200 0 H 4.0753e-14 1.43051e-15
|
||||
1200 0 O 7.84844e-10 1.52746e-11
|
||||
1200 0 Charge 0.00278176 0.000170928
|
||||
1200 0 C 8.52878e-06 3.9912e-07
|
||||
1200 0 Ca 8.91745e-06 3.78436e-07
|
||||
1200 0 Cl 6.66492e-11 3.65441e-12
|
||||
1200 0 Mg 9.44304e-07 1.43493e-07
|
||||
1200 0 Calcite 6.08483e-07 3.30802e-08
|
||||
1200 0 Calcite_p1 0 0
|
||||
1200 0 Dolomite 7.72629e-05 1.63764e-05
|
||||
1200 0 Dolomite_p1 0 0
|
||||
|
||||
1300 0 cell_ID 0 0
|
||||
1300 0 ID 0 0
|
||||
1300 0 H 3.86263e-14 1.32285e-15
|
||||
1300 0 O 8.03281e-10 1.53552e-11
|
||||
1300 0 Charge 0.00255381 0.000158671
|
||||
1300 0 C 9.24488e-06 2.75507e-07
|
||||
1300 0 Ca 9.8373e-06 3.10531e-07
|
||||
1300 0 Cl 7.09111e-11 3.47544e-12
|
||||
1300 0 Mg 1.55694e-06 2.33861e-07
|
||||
1300 0 Calcite 6.98631e-07 2.97759e-08
|
||||
1300 0 Calcite_p1 0 0
|
||||
1300 0 Dolomite 9.59134e-05 1.78004e-05
|
||||
1300 0 Dolomite_p1 0 0
|
||||
|
||||
1400 0 cell_ID 0 0
|
||||
1400 0 ID 0 0
|
||||
1400 0 H 3.98119e-14 1.30191e-15
|
||||
1400 0 O 8.12145e-10 1.59641e-11
|
||||
1400 0 Charge 0.00244386 0.00015199
|
||||
1400 0 C 1.02573e-05 6.64186e-07
|
||||
1400 0 Ca 1.07809e-05 6.10944e-07
|
||||
1400 0 Cl 7.35564e-11 3.52553e-12
|
||||
1400 0 Mg 1.73918e-06 2.50028e-07
|
||||
1400 0 Calcite 7.82527e-07 5.40412e-08
|
||||
1400 0 Calcite_p1 0 0
|
||||
1400 0 Dolomite 7.7356e-05 1.37399e-05
|
||||
1400 0 Dolomite_p1 0 0
|
||||
|
||||
1500 0 cell_ID 0 0
|
||||
1500 0 ID 0 0
|
||||
1500 0 H 3.85964e-14 1.30673e-15
|
||||
1500 0 O 7.55263e-10 1.4572e-11
|
||||
1500 0 Charge 0.00250565 0.000160517
|
||||
1500 0 C 9.56132e-06 2.89679e-07
|
||||
1500 0 Ca 1.03474e-05 3.29452e-07
|
||||
1500 0 Cl 6.78848e-11 3.6969e-12
|
||||
1500 0 Mg 1.9167e-06 2.68722e-07
|
||||
1500 0 Calcite 7.57287e-07 3.37454e-08
|
||||
1500 0 Calcite_p1 0 0
|
||||
1500 0 Dolomite 9.0531e-05 1.51548e-05
|
||||
1500 0 Dolomite_p1 0 0
|
||||
|
||||
1600 0 cell_ID 0 0
|
||||
1600 0 ID 0 0
|
||||
1600 0 H 3.35968e-14 1.19407e-15
|
||||
1600 0 O 7.32583e-10 1.41077e-11
|
||||
1600 0 Charge 0.00228724 0.000143595
|
||||
1600 0 C 9.55542e-06 4.57111e-07
|
||||
1600 0 Ca 1.03754e-05 4.51582e-07
|
||||
1600 0 Cl 5.92969e-11 3.29138e-12
|
||||
1600 0 Mg 1.93262e-06 2.60902e-07
|
||||
1600 0 Calcite 7.65576e-07 4.2848e-08
|
||||
1600 0 Calcite_p1 0 0
|
||||
1600 0 Dolomite 8.99099e-05 1.63486e-05
|
||||
1600 0 Dolomite_p1 0 0
|
||||
|
||||
1700 0 cell_ID 0 0
|
||||
1700 0 ID 0 0
|
||||
1700 0 H 3.51879e-14 1.31259e-15
|
||||
1700 0 O 7.98929e-10 1.53029e-11
|
||||
1700 0 Charge 0.00266221 0.000165494
|
||||
1700 0 C 1.4802e-05 8.74211e-07
|
||||
1700 0 Ca 1.50834e-05 7.64463e-07
|
||||
1700 0 Cl 6.05362e-11 3.61785e-12
|
||||
1700 0 Mg 1.66017e-06 1.9418e-07
|
||||
1700 0 Calcite 1.06996e-06 7.56175e-08
|
||||
1700 0 Calcite_p1 0 0
|
||||
1700 0 Dolomite 3.791e-05 4.81266e-06
|
||||
1700 0 Dolomite_p1 0 0
|
||||
|
||||
1800 0 cell_ID 0 0
|
||||
1800 0 ID 0 0
|
||||
1800 0 H 3.46744e-14 1.22881e-15
|
||||
1800 0 O 9.33336e-10 1.58867e-11
|
||||
1800 0 Charge 0.00220298 0.000131328
|
||||
1800 0 C 2.74473e-05 7.90009e-07
|
||||
1800 0 Ca 2.83321e-05 7.43094e-07
|
||||
1800 0 Cl 5.43891e-11 3.57545e-12
|
||||
1800 0 Mg 2.5783e-06 2.85068e-07
|
||||
1800 0 Calcite 1.90948e-06 6.08835e-08
|
||||
1800 0 Calcite_p1 0 0
|
||||
1800 0 Dolomite 0.000330002 0.00048562
|
||||
1800 0 Dolomite_p1 0 0
|
||||
|
||||
1900 0 cell_ID 0 0
|
||||
1900 0 ID 0 0
|
||||
1900 0 H 3.41994e-14 1.27823e-15
|
||||
1900 0 O 9.54747e-10 1.66798e-11
|
||||
1900 0 Charge 0.00221279 0.000143307
|
||||
1900 0 C 2.54535e-05 9.26605e-07
|
||||
1900 0 Ca 2.62271e-05 8.76801e-07
|
||||
1900 0 Cl 6.69795e-11 3.62338e-12
|
||||
1900 0 Mg 3.09773e-06 3.39675e-07
|
||||
1900 0 Calcite 1.8323e-06 7.61932e-08
|
||||
1900 0 Calcite_p1 0 0
|
||||
1900 0 Dolomite 0.000102943 4.7235e-05
|
||||
1900 0 Dolomite_p1 0 0
|
||||
|
||||
2000 0 cell_ID 0 0
|
||||
2000 0 ID 0 0
|
||||
2000 0 H 3.63487e-14 1.31076e-15
|
||||
2000 0 O 9.86764e-10 1.87712e-11
|
||||
2000 0 Charge 0.00235007 0.000141665
|
||||
2000 0 C 2.93892e-05 1.54443e-06
|
||||
2000 0 Ca 2.92112e-05 1.34194e-06
|
||||
2000 0 Cl 7.36743e-11 3.94239e-12
|
||||
2000 0 Mg 2.92728e-06 3.20887e-07
|
||||
2000 0 Calcite 2.06793e-06 1.43184e-07
|
||||
2000 0 Calcite_p1 0 0
|
||||
2000 0 Dolomite 9.05641e-05 2.53616e-05
|
||||
2000 0 Dolomite_p1 0 0
|
||||
|
||||
2100 0 cell_ID 0 0
|
||||
2100 0 ID 0 0
|
||||
2100 0 H 3.77122e-14 1.31632e-15
|
||||
2100 0 O 9.78375e-10 1.73235e-11
|
||||
2100 0 Charge 0.00227018 0.000132505
|
||||
2100 0 C 3.07046e-05 1.18608e-06
|
||||
2100 0 Ca 3.07015e-05 1.06611e-06
|
||||
2100 0 Cl 8.22052e-11 3.9286e-12
|
||||
2100 0 Mg 2.97105e-06 3.31795e-07
|
||||
2100 0 Calcite 2.13293e-06 9.16739e-08
|
||||
2100 0 Calcite_p1 0 0
|
||||
2100 0 Dolomite 0.00197766 0.00433016
|
||||
2100 0 Dolomite_p1 0 0
|
||||
|
||||
2200 0 cell_ID 0 0
|
||||
2200 0 ID 0 0
|
||||
2200 0 H 3.61892e-14 1.21295e-15
|
||||
2200 0 O 9.44141e-10 1.63162e-11
|
||||
2200 0 Charge 0.00227332 0.000133096
|
||||
2200 0 C 2.99639e-05 9.57025e-07
|
||||
2200 0 Ca 2.96657e-05 9.04997e-07
|
||||
2200 0 Cl 7.57854e-11 3.75998e-12
|
||||
2200 0 Mg 2.62808e-06 2.74383e-07
|
||||
2200 0 Calcite 2.03465e-06 7.05845e-08
|
||||
2200 0 Calcite_p1 0 0
|
||||
2200 0 Dolomite 8.07363e-05 1.06034e-05
|
||||
2200 0 Dolomite_p1 0 0
|
||||
|
||||
2300 0 cell_ID 0 0
|
||||
2300 0 ID 0 0
|
||||
2300 0 H 3.73137e-14 1.22781e-15
|
||||
2300 0 O 1.05238e-09 1.6208e-11
|
||||
2300 0 Charge 0.00238967 0.000141496
|
||||
2300 0 C 5.28361e-05 1.09418e-06
|
||||
2300 0 Ca 5.27288e-05 1.06337e-06
|
||||
2300 0 Cl 7.3634e-11 3.78824e-12
|
||||
2300 0 Mg 2.69776e-06 2.63035e-07
|
||||
2300 0 Calcite 3.43664e-06 7.41526e-08
|
||||
2300 0 Calcite_p1 0 0
|
||||
2300 0 Dolomite 0.0031926 0.00559018
|
||||
2300 0 Dolomite_p1 0 0
|
||||
|
||||
2400 0 cell_ID 0 0
|
||||
2400 0 ID 0 0
|
||||
2400 0 H 3.54086e-14 1.19218e-15
|
||||
2400 0 O 8.8777e-10 1.51926e-11
|
||||
2400 0 Charge 0.00224747 0.000133313
|
||||
2400 0 C 2.97571e-05 8.47449e-07
|
||||
2400 0 Ca 2.97809e-05 8.00474e-07
|
||||
2400 0 Cl 7.62525e-11 3.74698e-12
|
||||
2400 0 Mg 3.44747e-06 3.27538e-07
|
||||
2400 0 Calcite 2.10834e-06 6.7995e-08
|
||||
2400 0 Calcite_p1 0 0
|
||||
2400 0 Dolomite 0.0044255 0.00634936
|
||||
2400 0 Dolomite_p1 0 0
|
||||
|
||||
2500 0 cell_ID 0 0
|
||||
2500 0 ID 0 0
|
||||
2500 0 H 3.43875e-14 1.17234e-15
|
||||
2500 0 O 9.02553e-10 1.60559e-11
|
||||
2500 0 Charge 0.00222653 0.00013694
|
||||
2500 0 C 3.33852e-05 1.22771e-06
|
||||
2500 0 Ca 3.34526e-05 1.11064e-06
|
||||
2500 0 Cl 7.80097e-11 3.72373e-12
|
||||
2500 0 Mg 4.05473e-06 3.62404e-07
|
||||
2500 0 Calcite 2.40614e-06 1.00554e-07
|
||||
2500 0 Calcite_p1 0 0
|
||||
2500 0 Dolomite 0.000113543 3.67872e-05
|
||||
2500 0 Dolomite_p1 0 0
|
||||
|
||||
2600 0 cell_ID 0 0
|
||||
2600 0 ID 0 0
|
||||
2600 0 H 3.39552e-14 1.21026e-15
|
||||
2600 0 O 8.22998e-10 1.6017e-11
|
||||
2600 0 Charge 0.00222239 0.000137775
|
||||
2600 0 C 2.09515e-05 1.21723e-06
|
||||
2600 0 Ca 2.06351e-05 1.05779e-06
|
||||
2600 0 Cl 7.55217e-11 3.85128e-12
|
||||
2600 0 Mg 4.2582e-06 3.86986e-07
|
||||
2600 0 Calcite 1.63564e-06 1.00496e-07
|
||||
2600 0 Calcite_p1 0 0
|
||||
2600 0 Dolomite 0.00384358 0.00612373
|
||||
2600 0 Dolomite_p1 0 0
|
||||
|
||||
2700 0 cell_ID 0 0
|
||||
2700 0 ID 0 0
|
||||
2700 0 H 3.46794e-14 1.24979e-15
|
||||
2700 0 O 9.32421e-10 2.2201e-11
|
||||
2700 0 Charge 0.00216481 0.000136548
|
||||
2700 0 C 3.54522e-05 2.59163e-06
|
||||
2700 0 Ca 3.47402e-05 2.12872e-06
|
||||
2700 0 Cl 7.37405e-11 4.17744e-12
|
||||
2700 0 Mg 4.37111e-06 3.89182e-07
|
||||
2700 0 Calcite 2.58551e-06 2.60499e-07
|
||||
2700 0 Calcite_p1 0 0
|
||||
2700 0 Dolomite 0.000348083 0.00039744
|
||||
2700 0 Dolomite_p1 0 0
|
||||
|
||||
2800 0 cell_ID 0 0
|
||||
2800 0 ID 0 0
|
||||
2800 0 H 3.55065e-14 1.31948e-15
|
||||
2800 0 O 8.42565e-10 1.68023e-11
|
||||
2800 0 Charge 0.00213711 0.000133274
|
||||
2800 0 C 1.88545e-05 1.28528e-06
|
||||
2800 0 Ca 1.84674e-05 1.09445e-06
|
||||
2800 0 Cl 8.44578e-11 4.50633e-12
|
||||
2800 0 Mg 3.9337e-06 3.41958e-07
|
||||
2800 0 Calcite 1.50174e-06 1.29681e-07
|
||||
2800 0 Calcite_p1 0 0
|
||||
2800 0 Dolomite 0.000922178 0.00130934
|
||||
2800 0 Dolomite_p1 0 0
|
||||
|
||||
2900 0 cell_ID 0 0
|
||||
2900 0 ID 0 0
|
||||
2900 0 H 3.64736e-14 1.33855e-15
|
||||
2900 0 O 9.39327e-10 1.92839e-11
|
||||
2900 0 Charge 0.00205876 0.000123142
|
||||
2900 0 C 3.1991e-05 1.88415e-06
|
||||
2900 0 Ca 3.05284e-05 1.54846e-06
|
||||
2900 0 Cl 8.29265e-11 4.55182e-12
|
||||
2900 0 Mg 3.86663e-06 3.13805e-07
|
||||
2900 0 Calcite 2.30484e-06 1.50135e-07
|
||||
2900 0 Calcite_p1 0 0
|
||||
2900 0 Dolomite 7.78273e-05 9.57863e-06
|
||||
2900 0 Dolomite_p1 0 0
|
||||
|
||||
3000 0 cell_ID 0 0
|
||||
3000 0 ID 0 0
|
||||
3000 0 H 3.60371e-14 1.30738e-15
|
||||
3000 0 O 1.06189e-09 1.63926e-11
|
||||
3000 0 Charge 0.00206787 0.000125204
|
||||
3000 0 C 5.22106e-05 1.10782e-06
|
||||
3000 0 Ca 5.13824e-05 1.07348e-06
|
||||
3000 0 Cl 7.79946e-11 4.28002e-12
|
||||
3000 0 Mg 4.09968e-06 3.43295e-07
|
||||
3000 0 Calcite 3.47592e-06 7.86674e-08
|
||||
3000 0 Calcite_p1 0 0
|
||||
3000 0 Dolomite 0.00321235 0.00559023
|
||||
3000 0 Dolomite_p1 0 0
|
||||
|
||||
3100 0 cell_ID 0 0
|
||||
3100 0 ID 0 0
|
||||
3100 0 H 3.69935e-14 1.38547e-15
|
||||
3100 0 O 8.98838e-10 1.58901e-11
|
||||
3100 0 Charge 0.00206958 0.000130415
|
||||
3100 0 C 3.0231e-05 8.74942e-07
|
||||
3100 0 Ca 3.05888e-05 8.4697e-07
|
||||
3100 0 Cl 8.27045e-11 4.62215e-12
|
||||
3100 0 Mg 4.4636e-06 3.81461e-07
|
||||
3100 0 Calcite 2.24472e-06 7.62925e-08
|
||||
3100 0 Calcite_p1 0 0
|
||||
3100 0 Dolomite 0.00258348 0.00500001
|
||||
3100 0 Dolomite_p1 0 0
|
||||
|
||||
3200 0 cell_ID 0 0
|
||||
3200 0 ID 0 0
|
||||
3200 0 H 3.48991e-14 1.32889e-15
|
||||
3200 0 O 8.95632e-10 1.58895e-11
|
||||
3200 0 Charge 0.00207525 0.000126668
|
||||
3200 0 C 2.96507e-05 1.00797e-06
|
||||
3200 0 Ca 2.88483e-05 8.93435e-07
|
||||
3200 0 Cl 7.53092e-11 4.12531e-12
|
||||
3200 0 Mg 4.89974e-06 3.95386e-07
|
||||
3200 0 Calcite 2.17463e-06 8.5166e-08
|
||||
3200 0 Calcite_p1 0 0
|
||||
3200 0 Dolomite 0.00198064 0.00433017
|
||||
3200 0 Dolomite_p1 0 0
|
||||
|
||||
3300 0 cell_ID 0 0
|
||||
3300 0 ID 0 0
|
||||
3300 0 H 3.43367e-14 1.32494e-15
|
||||
3300 0 O 8.64399e-10 1.86431e-11
|
||||
3300 0 Charge 0.00208808 0.000125548
|
||||
3300 0 C 2.69389e-05 1.8572e-06
|
||||
3300 0 Ca 2.54646e-05 1.48203e-06
|
||||
3300 0 Cl 6.89121e-11 4.03813e-12
|
||||
3300 0 Mg 5.03774e-06 3.9617e-07
|
||||
3300 0 Calcite 2.10661e-06 3.61461e-07
|
||||
3300 0 Calcite_p1 0 0
|
||||
3300 0 Dolomite 0.0102507 0.0100123
|
||||
3300 0 Dolomite_p1 0 0
|
||||
|
||||
3400 0 cell_ID 0 0
|
||||
3400 0 ID 0 0
|
||||
3400 0 H 3.34268e-14 1.30529e-15
|
||||
3400 0 O 8.2171e-10 1.52434e-11
|
||||
3400 0 Charge 0.00199759 0.000118588
|
||||
3400 0 C 2.12698e-05 9.02814e-07
|
||||
3400 0 Ca 2.16364e-05 8.07391e-07
|
||||
3400 0 Cl 6.68397e-11 3.98199e-12
|
||||
3400 0 Mg 5.07203e-06 3.94143e-07
|
||||
3400 0 Calcite 1.79746e-06 8.57005e-08
|
||||
3400 0 Calcite_p1 0 0
|
||||
3400 0 Dolomite 0.00010922 2.17177e-05
|
||||
3400 0 Dolomite_p1 0 0
|
||||
|
||||
3500 0 cell_ID 0 0
|
||||
3500 0 ID 0 0
|
||||
3500 0 H 3.29001e-14 1.26133e-15
|
||||
3500 0 O 8.27458e-10 3.00314e-11
|
||||
3500 0 Charge 0.00193157 0.000111552
|
||||
3500 0 C 2.31058e-05 4.06945e-06
|
||||
3500 0 Ca 2.11451e-05 3.18551e-06
|
||||
3500 0 Cl 6.32876e-11 3.91998e-12
|
||||
3500 0 Mg 5.01718e-06 3.87572e-07
|
||||
3500 0 Calcite 2.00898e-06 4.4371e-07
|
||||
3500 0 Calcite_p1 0 0
|
||||
3500 0 Dolomite 7.6813e-05 7.62002e-06
|
||||
3500 0 Dolomite_p1 0 0
|
||||
|
||||
3600 0 cell_ID 0 0
|
||||
3600 0 ID 0 0
|
||||
3600 0 H 3.29146e-14 1.25793e-15
|
||||
3600 0 O 8.24031e-10 1.63506e-11
|
||||
3600 0 Charge 0.00195594 0.000115283
|
||||
3600 0 C 2.2569e-05 1.31258e-06
|
||||
3600 0 Ca 2.1917e-05 1.06402e-06
|
||||
3600 0 Cl 6.43256e-11 3.89169e-12
|
||||
3600 0 Mg 5.53784e-06 3.97614e-07
|
||||
3600 0 Calcite 1.87746e-06 1.36634e-07
|
||||
3600 0 Calcite_p1 0 0
|
||||
3600 0 Dolomite 0.000715868 0.00250008
|
||||
3600 0 Dolomite_p1 0 0
|
||||
|
||||
3700 0 cell_ID 0 0
|
||||
3700 0 ID 0 0
|
||||
3700 0 H 3.17246e-14 1.24691e-15
|
||||
3700 0 O 8.09192e-10 1.75555e-11
|
||||
3700 0 Charge 0.00196949 0.000116805
|
||||
3700 0 C 2.03786e-05 1.62687e-06
|
||||
3700 0 Ca 1.93839e-05 1.31006e-06
|
||||
3700 0 Cl 6.53559e-11 3.92756e-12
|
||||
3700 0 Mg 5.04397e-06 3.49264e-07
|
||||
3700 0 Calcite 1.74421e-06 1.48143e-07
|
||||
3700 0 Calcite_p1 0 0
|
||||
3700 0 Dolomite 0.00132226 0.00353554
|
||||
3700 0 Dolomite_p1 0 0
|
||||
|
||||
3800 0 cell_ID 0 0
|
||||
3800 0 ID 0 0
|
||||
3800 0 H 3.26879e-14 1.27557e-15
|
||||
3800 0 O 8.56044e-10 1.60611e-11
|
||||
3800 0 Charge 0.00202694 0.000123708
|
||||
3800 0 C 2.83745e-05 1.17879e-06
|
||||
3800 0 Ca 2.77792e-05 1.00467e-06
|
||||
3800 0 Cl 5.85751e-11 3.81515e-12
|
||||
3800 0 Mg 5.56903e-06 3.98644e-07
|
||||
3800 0 Calcite 2.24859e-06 1.1697e-07
|
||||
3800 0 Calcite_p1 0 0
|
||||
3800 0 Dolomite 0.000101802 6.95219e-05
|
||||
3800 0 Dolomite_p1 0 0
|
||||
|
||||
3900 0 cell_ID 0 0
|
||||
3900 0 ID 0 0
|
||||
3900 0 H 3.239e-14 1.31038e-15
|
||||
3900 0 O 8.75023e-10 1.95936e-11
|
||||
3900 0 Charge 0.00210676 0.000132663
|
||||
3900 0 C 2.98918e-05 2.07072e-06
|
||||
3900 0 Ca 2.90384e-05 1.66108e-06
|
||||
3900 0 Cl 6.34396e-11 4.0111e-12
|
||||
3900 0 Mg 5.57121e-06 4.09752e-07
|
||||
3900 0 Calcite 2.41765e-06 1.9115e-07
|
||||
3900 0 Calcite_p1 0 0
|
||||
3900 0 Dolomite 7.5801e-05 1.20614e-05
|
||||
3900 0 Dolomite_p1 0 0
|
||||
|
||||
4000 0 cell_ID 0 0
|
||||
4000 0 ID 0 0
|
||||
4000 0 H 3.31875e-14 1.3601e-15
|
||||
4000 0 O 8.60457e-10 2.05333e-11
|
||||
4000 0 Charge 0.00218019 0.000138999
|
||||
4000 0 C 2.86031e-05 2.30354e-06
|
||||
4000 0 Ca 2.76929e-05 1.81731e-06
|
||||
4000 0 Cl 6.5583e-11 3.96878e-12
|
||||
4000 0 Mg 6.22227e-06 4.38494e-07
|
||||
4000 0 Calcite 2.61909e-06 4.80175e-07
|
||||
4000 0 Calcite_p1 0 0
|
||||
4000 0 Dolomite 8.54801e-05 2.59468e-05
|
||||
4000 0 Dolomite_p1 0 0
|
||||
|
||||
4100 0 cell_ID 0 0
|
||||
4100 0 ID 0 0
|
||||
4100 0 H 3.41759e-14 1.37045e-15
|
||||
4100 0 O 8.99278e-10 2.16568e-11
|
||||
4100 0 Charge 0.00215793 0.00013768
|
||||
4100 0 C 3.50204e-05 2.53085e-06
|
||||
4100 0 Ca 3.23471e-05 1.98217e-06
|
||||
4100 0 Cl 6.43173e-11 4.04417e-12
|
||||
4100 0 Mg 6.43259e-06 4.47544e-07
|
||||
4100 0 Calcite 2.74763e-06 2.2827e-07
|
||||
4100 0 Calcite_p1 0 0
|
||||
4100 0 Dolomite 8.69524e-05 1.1906e-05
|
||||
4100 0 Dolomite_p1 0 0
|
||||
|
||||
4200 0 cell_ID 0 0
|
||||
4200 0 ID 0 0
|
||||
4200 0 H 3.30976e-14 1.30002e-15
|
||||
4200 0 O 8.2967e-10 1.70673e-11
|
||||
4200 0 Charge 0.0021117 0.000132063
|
||||
4200 0 C 2.49349e-05 1.49521e-06
|
||||
4200 0 Ca 2.38015e-05 1.19322e-06
|
||||
4200 0 Cl 6.44845e-11 3.89004e-12
|
||||
4200 0 Mg 6.25335e-06 4.34766e-07
|
||||
4200 0 Calcite 2.14083e-06 1.37966e-07
|
||||
4200 0 Calcite_p1 0 0
|
||||
4200 0 Dolomite 0.000338644 0.000470472
|
||||
4200 0 Dolomite_p1 0 0
|
||||
|
||||
4300 0 cell_ID 0 0
|
||||
4300 0 ID 0 0
|
||||
4300 0 H 3.24898e-14 1.24608e-15
|
||||
4300 0 O 7.78388e-10 1.5641e-11
|
||||
4300 0 Charge 0.00204124 0.000123418
|
||||
4300 0 C 1.84884e-05 1.09381e-06
|
||||
4300 0 Ca 1.82674e-05 9.14128e-07
|
||||
4300 0 Cl 6.38295e-11 3.8412e-12
|
||||
4300 0 Mg 6.3002e-06 4.33811e-07
|
||||
4300 0 Calcite 1.79478e-06 1.14836e-07
|
||||
4300 0 Calcite_p1 0 0
|
||||
4300 0 Dolomite 0.00196265 0.00433026
|
||||
4300 0 Dolomite_p1 0 0
|
||||
|
||||
4400 0 cell_ID 0 0
|
||||
4400 0 ID 0 0
|
||||
4400 0 H 3.22881e-14 1.22207e-15
|
||||
4400 0 O 8.01391e-10 1.71694e-11
|
||||
4400 0 Charge 0.00201788 0.000120047
|
||||
4400 0 C 2.35069e-05 1.56751e-06
|
||||
4400 0 Ca 2.2592e-05 1.23082e-06
|
||||
4400 0 Cl 6.21826e-11 3.85267e-12
|
||||
4400 0 Mg 6.19584e-06 4.11276e-07
|
||||
4400 0 Calcite 2.06238e-06 1.48694e-07
|
||||
4400 0 Calcite_p1 0 0
|
||||
4400 0 Dolomite 0.00103411 0.00262537
|
||||
4400 0 Dolomite_p1 0 0
|
||||
|
||||
4500 0 cell_ID 0 0
|
||||
4500 0 ID 0 0
|
||||
4500 0 H 3.1745e-14 1.19149e-15
|
||||
4500 0 O 8.02372e-10 1.75187e-11
|
||||
4500 0 Charge 0.00197476 0.000115094
|
||||
4500 0 C 2.49732e-05 1.6748e-06
|
||||
4500 0 Ca 2.47306e-05 1.3426e-06
|
||||
4500 0 Cl 6.55631e-11 4.01773e-12
|
||||
4500 0 Mg 6.49049e-06 4.17038e-07
|
||||
4500 0 Calcite 2.27355e-06 1.63513e-07
|
||||
4500 0 Calcite_p1 0 0
|
||||
4500 0 Dolomite 0.00275883 0.00502459
|
||||
4500 0 Dolomite_p1 0 0
|
||||
|
||||
4600 0 cell_ID 0 0
|
||||
4600 0 ID 0 0
|
||||
4600 0 H 3.20693e-14 1.24055e-15
|
||||
4600 0 O 8.24137e-10 2.13133e-11
|
||||
4600 0 Charge 0.00200626 0.000118512
|
||||
4600 0 C 2.86059e-05 2.52436e-06
|
||||
4600 0 Ca 2.49811e-05 1.89582e-06
|
||||
4600 0 Cl 6.79617e-11 4.28965e-12
|
||||
4600 0 Mg 6.66411e-06 4.09673e-07
|
||||
4600 0 Calcite 2.34679e-06 2.41773e-07
|
||||
4600 0 Calcite_p1 0 0
|
||||
4600 0 Dolomite 7.75227e-05 8.25483e-06
|
||||
4600 0 Dolomite_p1 0 0
|
||||
|
||||
4700 0 cell_ID 0 0
|
||||
4700 0 ID 0 0
|
||||
4700 0 H 3.18907e-14 1.23866e-15
|
||||
4700 0 O 8.29111e-10 1.8578e-11
|
||||
4700 0 Charge 0.00204475 0.000121497
|
||||
4700 0 C 2.98757e-05 1.94744e-06
|
||||
4700 0 Ca 2.68213e-05 1.50429e-06
|
||||
4700 0 Cl 6.64546e-11 4.16363e-12
|
||||
4700 0 Mg 6.32713e-06 4.0049e-07
|
||||
4700 0 Calcite 2.39115e-06 1.69965e-07
|
||||
4700 0 Calcite_p1 0 0
|
||||
4700 0 Dolomite 8.21403e-05 1.00053e-05
|
||||
4700 0 Dolomite_p1 0 0
|
||||
|
||||
4800 0 cell_ID 0 0
|
||||
4800 0 ID 0 0
|
||||
4800 0 H 3.17221e-14 1.24479e-15
|
||||
4800 0 O 8.13152e-10 1.84556e-11
|
||||
4800 0 Charge 0.00202116 0.000118092
|
||||
4800 0 C 2.74709e-05 1.91108e-06
|
||||
4800 0 Ca 2.56914e-05 1.49869e-06
|
||||
4800 0 Cl 6.72943e-11 4.23036e-12
|
||||
4800 0 Mg 6.5697e-06 4.29376e-07
|
||||
4800 0 Calcite 2.37019e-06 1.8738e-07
|
||||
4800 0 Calcite_p1 0 0
|
||||
4800 0 Dolomite 0.00143137 0.00356108
|
||||
4800 0 Dolomite_p1 0 0
|
||||
|
||||
4900 0 cell_ID 0 0
|
||||
4900 0 ID 0 0
|
||||
4900 0 H 3.11028e-14 1.21782e-15
|
||||
4900 0 O 8.13073e-10 2.41283e-11
|
||||
4900 0 Charge 0.00203054 0.000119614
|
||||
4900 0 C 2.8305e-05 3.08071e-06
|
||||
4900 0 Ca 2.57298e-05 2.36091e-06
|
||||
4900 0 Cl 6.20639e-11 3.95114e-12
|
||||
4900 0 Mg 7.09079e-06 4.57099e-07
|
||||
4900 0 Calcite 2.60224e-06 3.06327e-07
|
||||
4900 0 Calcite_p1 0 0
|
||||
4900 0 Dolomite 0.000755817 0.0025006
|
||||
4900 0 Dolomite_p1 0 0
|
||||
|
||||
5000 0 cell_ID 0 0
|
||||
5000 0 ID 0 0
|
||||
5000 0 H 3.14179e-14 1.20952e-15
|
||||
5000 0 O 8.37125e-10 2.60516e-11
|
||||
5000 0 Charge 0.00204296 0.00011984
|
||||
5000 0 C 3.25693e-05 3.4459e-06
|
||||
5000 0 Ca 2.78798e-05 2.57729e-06
|
||||
5000 0 Cl 6.18626e-11 4.00171e-12
|
||||
5000 0 Mg 7.57857e-06 4.65788e-07
|
||||
5000 0 Calcite 2.83452e-06 3.5235e-07
|
||||
5000 0 Calcite_p1 0 0
|
||||
5000 0 Dolomite 0.00194932 0.00433013
|
||||
5000 0 Dolomite_p1 0 0
|
||||
|
||||
BIN
bin/dolo_iter5000_ctrl100/timings.qs2
Normal file
BIN
bin/dolo_iter5000_ctrl100/timings.qs2
Normal file
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,18 +1,18 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
40 0 cell_ID 0 0
|
||||
40 0 ID 0 0
|
||||
40 0 H 1.97536e-14 3.39767e-16
|
||||
40 0 O 0.108667 0.00113058
|
||||
40 0 Charge 0.0149527 0.000159859
|
||||
40 0 C 0.000320855 3.77065e-05
|
||||
40 0 Ca 0.000320918 3.77053e-05
|
||||
40 0 Cl 2.94255 0.0564879
|
||||
40 0 Mg 2.99364 0.058404
|
||||
40 0 Calcite 0.000193155 2.27958e-05
|
||||
40 0 Calcite_p1 0 0
|
||||
40 0 Dolomite 5.53123e-06 7.32342e-06
|
||||
40 0 Dolomite_p1 0 0
|
||||
40 0 O2g_eq 0.292811 0.0030472
|
||||
40 0 O2g_si 0 0
|
||||
30 0 cell_ID 0 0
|
||||
30 0 ID 0 0
|
||||
30 0 H 0 0
|
||||
30 0 O 0 0
|
||||
30 0 Charge 0 0
|
||||
30 0 C 0 0
|
||||
30 0 Ca 0 0
|
||||
30 0 Cl 0 0
|
||||
30 0 Mg 0 0
|
||||
30 0 Calcite 0 0
|
||||
30 0 Calcite_p1 0 0
|
||||
30 0 Dolomite 0 0
|
||||
30 0 Dolomite_p1 0 0
|
||||
30 0 O2g_eq 0 0
|
||||
30 0 O2g_si 0 0
|
||||
|
||||
|
||||
BIN
bin/dolo_test/timings.qs2
Normal file
BIN
bin/dolo_test/timings.qs2
Normal file
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,82 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
200 0 cell_ID 0 0
|
||||
200 0 ID 0 0
|
||||
200 0 H 4.24216e-14 7.93767e-16
|
||||
200 0 O 0.266416 0.00345942
|
||||
200 0 Charge 0.0108553 0.00016141
|
||||
200 0 C 0.00105879 4.62528e-05
|
||||
200 0 Ca 0.00106128 4.64714e-05
|
||||
200 0 Cl 0.183638 0.0281206
|
||||
200 0 Mg 0.357623 0.068502
|
||||
200 0 Calcite 0.000660749 3.05684e-05
|
||||
200 0 Calcite_p1 0 0
|
||||
200 0 Dolomite 0.0377868 0.018717
|
||||
200 0 Dolomite_p1 0 0
|
||||
200 0 O2g_eq 0.727525 0.00942789
|
||||
200 0 O2g_si 0 0
|
||||
|
||||
400 1 cell_ID 0 0
|
||||
400 1 ID 0 0
|
||||
400 1 H 4.96116e-14 1.03074e-15
|
||||
400 1 O 0.0625096 0.00089073
|
||||
400 1 Charge 0.00179685 5.81218e-05
|
||||
400 1 C 0.00138513 4.19276e-05
|
||||
400 1 Ca 0.00138939 4.22617e-05
|
||||
400 1 Cl 2.01049e-10 1.12062e-11
|
||||
400 1 Mg 1.73388e-05 1.58885e-06
|
||||
400 1 Calcite 0.000887349 3.09872e-05
|
||||
400 1 Calcite_p1 0 0
|
||||
400 1 Dolomite 0.0508038 0.0422224
|
||||
400 1 Dolomite_p1 0 0
|
||||
400 1 O2g_eq 0.169632 0.00241576
|
||||
400 1 O2g_si 0 0
|
||||
|
||||
600 2 cell_ID 0 0
|
||||
600 2 ID 0 0
|
||||
600 2 H 5.02907e-14 1.04743e-15
|
||||
600 2 O 0.0339388 0.000529191
|
||||
600 2 Charge 0.000872335 3.88643e-05
|
||||
600 2 C 0.00161187 4.55169e-05
|
||||
600 2 Ca 0.00161202 4.55691e-05
|
||||
600 2 Cl 2.00968e-10 7.09682e-12
|
||||
600 2 Mg 1.78737e-05 1.52671e-06
|
||||
600 2 Calcite 0.00112915 5.57669e-05
|
||||
600 2 Calcite_p1 0 0
|
||||
600 2 Dolomite 0.0464188 0.020625
|
||||
600 2 Dolomite_p1 0 0
|
||||
600 2 O2g_eq 0.0916364 0.00144097
|
||||
600 2 O2g_si 0 0
|
||||
|
||||
800 3 cell_ID 0 0
|
||||
800 3 ID 0 0
|
||||
800 3 H 5.02456e-14 1.07954e-15
|
||||
800 3 O 0.0348835 0.000593709
|
||||
800 3 Charge 0.000981333 4.59987e-05
|
||||
800 3 C 0.00188335 5.51043e-05
|
||||
800 3 Ca 0.00187866 5.48754e-05
|
||||
800 3 Cl 1.91647e-10 6.80693e-12
|
||||
800 3 Mg 1.99396e-05 1.4224e-06
|
||||
800 3 Calcite 0.00133831 7.37938e-05
|
||||
800 3 Calcite_p1 0 0
|
||||
800 3 Dolomite 0.0122079 0.00910585
|
||||
800 3 Dolomite_p1 0 0
|
||||
800 3 O2g_eq 0.094699 0.00161554
|
||||
800 3 O2g_si 0 0
|
||||
|
||||
1000 4 cell_ID 0 0
|
||||
1000 4 ID 0 0
|
||||
1000 4 H 4.58333e-14 9.19552e-16
|
||||
1000 4 O 0.03928 0.000658637
|
||||
1000 4 Charge 0.000850352 3.64268e-05
|
||||
1000 4 C 0.00162933 4.32013e-05
|
||||
1000 4 Ca 0.00162399 4.31629e-05
|
||||
1000 4 Cl 1.78469e-10 6.32135e-12
|
||||
1000 4 Mg 2.54679e-05 1.5059e-06
|
||||
1000 4 Calcite 0.00110095 3.85726e-05
|
||||
1000 4 Calcite_p1 0 0
|
||||
1000 4 Dolomite 0.115066 0.0336203
|
||||
1000 4 Dolomite_p1 0 0
|
||||
1000 4 O2g_eq 0.10644 0.00178803
|
||||
1000 4 O2g_si 0 0
|
||||
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,82 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
200 0 cell_ID 0 0
|
||||
200 0 ID 0 0
|
||||
200 0 H 4.35833e-14 7.81087e-16
|
||||
200 0 O 0.265974 0.00345273
|
||||
200 0 Charge 0.0139127 0.00021089
|
||||
200 0 C 0.00106544 4.68727e-05
|
||||
200 0 Ca 0.00106775 4.71101e-05
|
||||
200 0 Cl 0.153803 0.0309734
|
||||
200 0 Mg 0.259249 0.0557173
|
||||
200 0 Calcite 0.000666058 3.09596e-05
|
||||
200 0 Calcite_p1 0 0
|
||||
200 0 Dolomite 0.0378628 0.0187185
|
||||
200 0 Dolomite_p1 0 0
|
||||
200 0 O2g_eq 0.726346 0.00940997
|
||||
200 0 O2g_si 0 0
|
||||
|
||||
400 1 cell_ID 0 0
|
||||
400 1 ID 0 0
|
||||
400 1 H 4.96779e-14 1.02625e-15
|
||||
400 1 O 0.0612117 0.000885574
|
||||
400 1 Charge 0.00211885 7.23582e-05
|
||||
400 1 C 0.0013936 4.246e-05
|
||||
400 1 Ca 0.00139683 4.27607e-05
|
||||
400 1 Cl 1.92492e-10 7.96912e-12
|
||||
400 1 Mg 1.72798e-05 1.57044e-06
|
||||
400 1 Calcite 0.000893972 3.23061e-05
|
||||
400 1 Calcite_p1 0 0
|
||||
400 1 Dolomite 0.0508392 0.0424705
|
||||
400 1 Dolomite_p1 0 0
|
||||
400 1 O2g_eq 0.166295 0.00240305
|
||||
400 1 O2g_si 0 0
|
||||
|
||||
600 2 cell_ID 0 0
|
||||
600 2 ID 0 0
|
||||
600 2 H 4.98299e-14 1.03244e-15
|
||||
600 2 O 0.0337469 0.000532858
|
||||
600 2 Charge 0.000886747 3.95933e-05
|
||||
600 2 C 0.00157754 4.32746e-05
|
||||
600 2 Ca 0.0015787 4.33921e-05
|
||||
600 2 Cl 1.99043e-10 6.97877e-12
|
||||
600 2 Mg 1.78781e-05 1.51655e-06
|
||||
600 2 Calcite 0.00112008 9.94027e-05
|
||||
600 2 Calcite_p1 0 0
|
||||
600 2 Dolomite 0.0440381 0.0200137
|
||||
600 2 Dolomite_p1 0 0
|
||||
600 2 O2g_eq 0.0911647 0.00145098
|
||||
600 2 O2g_si 0 0
|
||||
|
||||
800 3 cell_ID 0 0
|
||||
800 3 ID 0 0
|
||||
800 3 H 4.95687e-14 1.04941e-15
|
||||
800 3 O 0.0342771 0.000595825
|
||||
800 3 Charge 0.000999783 4.79781e-05
|
||||
800 3 C 0.00187815 5.36255e-05
|
||||
800 3 Ca 0.00187373 5.34439e-05
|
||||
800 3 Cl 1.90419e-10 6.73422e-12
|
||||
800 3 Mg 2.00131e-05 1.42672e-06
|
||||
800 3 Calcite 0.00127536 4.6846e-05
|
||||
800 3 Calcite_p1 0 0
|
||||
800 3 Dolomite 0.0116904 0.00900077
|
||||
800 3 Dolomite_p1 0 0
|
||||
800 3 O2g_eq 0.092918 0.00162017
|
||||
800 3 O2g_si 0 0
|
||||
|
||||
1000 4 cell_ID 0 0
|
||||
1000 4 ID 0 0
|
||||
1000 4 H 4.46262e-14 8.84025e-16
|
||||
1000 4 O 0.0393243 0.000668632
|
||||
1000 4 Charge 0.000823168 3.55208e-05
|
||||
1000 4 C 0.00163087 4.28808e-05
|
||||
1000 4 Ca 0.00162568 4.28564e-05
|
||||
1000 4 Cl 1.74767e-10 6.13816e-12
|
||||
1000 4 Mg 2.51858e-05 1.49617e-06
|
||||
1000 4 Calcite 0.00109436 3.63441e-05
|
||||
1000 4 Calcite_p1 0 0
|
||||
1000 4 Dolomite 0.115761 0.0351099
|
||||
1000 4 Dolomite_p1 0 0
|
||||
1000 4 O2g_eq 0.106644 0.00181596
|
||||
1000 4 O2g_si 0 0
|
||||
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -1,82 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
200 0 cell_ID 0 0
|
||||
200 0 ID 0 0
|
||||
200 0 H 4.40607e-14 7.90085e-16
|
||||
200 0 O 0.26477 0.0034449
|
||||
200 0 Charge 0.0152426 0.000228736
|
||||
200 0 C 0.00106749 4.69434e-05
|
||||
200 0 Ca 0.00106988 4.71795e-05
|
||||
200 0 Cl 0.19963 0.0417236
|
||||
200 0 Mg 0.302507 0.109754
|
||||
200 0 Calcite 0.000668562 3.12626e-05
|
||||
200 0 Calcite_p1 0 0
|
||||
200 0 Dolomite 0.022869 0.0141522
|
||||
200 0 Dolomite_p1 0 0
|
||||
200 0 O2g_eq 0.723052 0.0093885
|
||||
200 0 O2g_si 0 0
|
||||
|
||||
400 1 cell_ID 0 0
|
||||
400 1 ID 0 0
|
||||
400 1 H 5.10132e-14 1.04621e-15
|
||||
400 1 O 0.0620153 0.000909136
|
||||
400 1 Charge 0.00227654 7.76102e-05
|
||||
400 1 C 0.00140883 4.26784e-05
|
||||
400 1 Ca 0.00141118 4.30019e-05
|
||||
400 1 Cl 1.98506e-10 6.90649e-12
|
||||
400 1 Mg 1.76159e-05 1.60076e-06
|
||||
400 1 Calcite 0.000905335 3.16292e-05
|
||||
400 1 Calcite_p1 0 0
|
||||
400 1 Dolomite 0.0596336 0.0492175
|
||||
400 1 Dolomite_p1 0 0
|
||||
400 1 O2g_eq 0.168173 0.00246656
|
||||
400 1 O2g_si 0 0
|
||||
|
||||
600 2 cell_ID 0 0
|
||||
600 2 ID 0 0
|
||||
600 2 H 5.0337e-14 1.03769e-15
|
||||
600 2 O 0.0321049 0.000508398
|
||||
600 2 Charge 0.000888608 3.9048e-05
|
||||
600 2 C 0.00157038 4.35036e-05
|
||||
600 2 Ca 0.00157147 4.36029e-05
|
||||
600 2 Cl 2.03573e-10 7.1497e-12
|
||||
600 2 Mg 1.78228e-05 1.51293e-06
|
||||
600 2 Calcite 0.00110004 5.90231e-05
|
||||
600 2 Calcite_p1 0 0
|
||||
600 2 Dolomite 0.0444966 0.0200246
|
||||
600 2 Dolomite_p1 0 0
|
||||
600 2 O2g_eq 0.0867418 0.00138316
|
||||
600 2 O2g_si 0 0
|
||||
|
||||
800 3 cell_ID 0 0
|
||||
800 3 ID 0 0
|
||||
800 3 H 5.07032e-14 1.07836e-15
|
||||
800 3 O 0.0304553 0.000543198
|
||||
800 3 Charge 0.000987327 4.5855e-05
|
||||
800 3 C 0.00189037 5.46494e-05
|
||||
800 3 Ca 0.00188634 5.4454e-05
|
||||
800 3 Cl 1.9489e-10 6.83318e-12
|
||||
800 3 Mg 2.04861e-05 1.45815e-06
|
||||
800 3 Calcite 0.00129733 5.02191e-05
|
||||
800 3 Calcite_p1 0 0
|
||||
800 3 Dolomite 0.0132718 0.0097894
|
||||
800 3 Dolomite_p1 0 0
|
||||
800 3 O2g_eq 0.0823463 0.00147483
|
||||
800 3 O2g_si 0 0
|
||||
|
||||
1000 4 cell_ID 0 0
|
||||
1000 4 ID 0 0
|
||||
1000 4 H 4.5926e-14 8.98972e-16
|
||||
1000 4 O 0.0346924 0.000605097
|
||||
1000 4 Charge 0.000854348 3.62669e-05
|
||||
1000 4 C 0.00165366 4.37053e-05
|
||||
1000 4 Ca 0.00164887 4.36839e-05
|
||||
1000 4 Cl 1.81984e-10 6.37135e-12
|
||||
1000 4 Mg 2.50557e-05 1.50812e-06
|
||||
1000 4 Calcite 0.0011238 4.37014e-05
|
||||
1000 4 Calcite_p1 0 0
|
||||
1000 4 Dolomite 0.111075 0.0348126
|
||||
1000 4 Dolomite_p1 0 0
|
||||
1000 4 O2g_eq 0.0937111 0.00164022
|
||||
1000 4 O2g_si 0 0
|
||||
|
||||
Binary file not shown.
@ -1,20 +1,20 @@
|
||||
#!/bin/bash
|
||||
|
||||
#SBATCH --job-name=poet_dolo_interp_NOroll
|
||||
#SBATCH --output=poet_dolo_interp_NOroll%j.out
|
||||
#SBATCH --error=poet_dolo_interp_NOroll%j.err
|
||||
#SBATCH --job-name=wp_test
|
||||
#SBATCH --output=wp_test_%j.out
|
||||
#SBATCH --error=wp_test_%j.err
|
||||
#SBATCH --partition=long
|
||||
#SBATCH --nodes=4
|
||||
#SBATCH --ntasks=48
|
||||
#SBATCH --ntasks-per-node=12
|
||||
#SBATCH --time=02:00:00
|
||||
#SBATCH --exclusive
|
||||
#SBATCH --ntasks=96
|
||||
#SBATCH --ntasks-per-node=24
|
||||
#SBATCH --exclusive
|
||||
#SBATCH --time=00:05:00
|
||||
#SBATCH --mail-user=vasudha.rastogi@uni-potsdam.de
|
||||
#SBATCH --mail-type=END,FAIL
|
||||
|
||||
source /etc/profile.d/modules.sh
|
||||
module purge
|
||||
module load cmake gcc openmpi R
|
||||
module load cmake gcc openmpi R
|
||||
|
||||
mpirun -n 48 ./poet --interp dolo_interp_rt.R dolo_interp.qs2 poet_dolo_interp_iter1000_n4_NOroll
|
||||
#mpirun -n 48 ./poet --interp dolo_fgcs_3.R dolo_fgcs_3.qs2 dolo_fgcs_3_iter500_n2_roll
|
||||
mpirun -n 96 ./poet --interp dolo_fgcs_3.R dolo_fgcs_3.qs2 wp_test
|
||||
#mpirun -n 96 ./poet --interp barite_fgcs_2.R barite_fgcs_2.qs2 bar_iter2500_ctrl50
|
||||
@ -1,30 +0,0 @@
|
||||
Iteration Rollback Species MAPE RRSME
|
||||
---------------------------------------------------------------------------
|
||||
100 0 cell_ID 0 0
|
||||
100 0 ID 0 0
|
||||
100 0 H 6.12118e-14 2.16243e-15
|
||||
100 0 O 1.82053e-09 1.46339e-10
|
||||
100 0 Charge 0.00858644 0.000361839
|
||||
100 0 C 0.00012588 2.14455e-05
|
||||
100 0 Ca 0.000125782 2.14299e-05
|
||||
100 0 Cl 52.1566 0.722171
|
||||
100 0 Mg 0.490336 0.0697317
|
||||
100 0 Calcite 7.54079e-06 1.28674e-06
|
||||
100 0 Calcite_p1 0 0
|
||||
100 0 Dolomite 3.89779e-08 1.55912e-07
|
||||
100 0 Dolomite_p1 0 0
|
||||
|
||||
200 1 cell_ID 0 0
|
||||
200 1 ID 0 0
|
||||
200 1 H 3.48099e-14 1.01368e-15
|
||||
200 1 O 3.22418e-09 4.60101e-11
|
||||
200 1 Charge 0.00171817 0.000117133
|
||||
200 1 C 3.02114e-05 4.34024e-06
|
||||
200 1 Ca 3.01505e-05 4.33741e-06
|
||||
200 1 Cl 4.29804 0.207274
|
||||
200 1 Mg 0.367412 0.0605187
|
||||
200 1 Calcite 1.80463e-06 2.58645e-07
|
||||
200 1 Calcite_p1 0 0
|
||||
200 1 Dolomite 0 0
|
||||
200 1 Dolomite_p1 0 0
|
||||
|
||||
Binary file not shown.
Binary file not shown.
@ -288,7 +288,7 @@ namespace poet
|
||||
|
||||
std::vector<SimulationErrorStats> error_history;
|
||||
|
||||
static void computeSpeciesErrors(const std::vector<double> &reference_values,
|
||||
void computeSpeciesErrors(const std::vector<double> &reference_values,
|
||||
const std::vector<double> &surrogate_values,
|
||||
uint32_t size_per_prop,
|
||||
uint32_t species_count,
|
||||
@ -425,7 +425,7 @@ namespace poet
|
||||
|
||||
poet::DHT_Wrapper *dht = nullptr;
|
||||
|
||||
bool dht_fill_during_rollback{false};
|
||||
bool ht_fill{false};
|
||||
bool interp_enabled{false};
|
||||
std::unique_ptr<poet::InterpolationModule> interp;
|
||||
|
||||
|
||||
@ -166,20 +166,30 @@ std::vector<uint32_t> poet::ChemistryModule::GetWorkerPHTCacheHits() const {
|
||||
return ret;
|
||||
}
|
||||
|
||||
void poet::ChemistryModule::computeSpeciesErrors(const std::vector<double> &reference_values,
|
||||
const std::vector<double> &surrogate_values,
|
||||
uint32_t size_per_prop,
|
||||
uint32_t species_count,
|
||||
SimulationErrorStats &species_error_stats) {
|
||||
void poet::ChemistryModule::computeSpeciesErrors(
|
||||
const std::vector<double> &reference_values,
|
||||
const std::vector<double> &surrogate_values, uint32_t size_per_prop,
|
||||
uint32_t species_count, SimulationErrorStats &species_error_stats) {
|
||||
for (uint32_t i = 0; i < species_count; ++i) {
|
||||
double err_sum = 0.0;
|
||||
double sqr_err_sum = 0.0;
|
||||
uint32_t base_idx = i * size_per_prop;
|
||||
|
||||
if (i > 1) {
|
||||
std::cerr << "---- Species [" << i << "] " << this->prop_names[i]
|
||||
<< " ----\n";
|
||||
}
|
||||
|
||||
for (uint32_t j = 0; j < size_per_prop; ++j) {
|
||||
const double ref_value = reference_values[base_idx + j];
|
||||
const double sur_value = surrogate_values[base_idx + j];
|
||||
|
||||
// Print raw input values
|
||||
if (i > 1) {
|
||||
std::cerr << " index " << j << " | ref=" << ref_value
|
||||
<< " | sur=" << sur_value << '\n';
|
||||
}
|
||||
|
||||
if (ref_value == 0.0) {
|
||||
if (sur_value != 0.0) {
|
||||
err_sum += 1.0;
|
||||
@ -196,6 +206,9 @@ void poet::ChemistryModule::computeSpeciesErrors(const std::vector<double> &refe
|
||||
species_error_stats.mape[i] = 100.0 * (err_sum / size_per_prop);
|
||||
species_error_stats.rrmse[i] =
|
||||
(size_per_prop > 0) ? std::sqrt(sqr_err_sum / size_per_prop) : 0.0;
|
||||
|
||||
std::cerr << " -> MAPE=" << species_error_stats.mape[i]
|
||||
<< " RRSME=" << species_error_stats.rrmse[i] << "\n\n";
|
||||
}
|
||||
}
|
||||
|
||||
@ -269,8 +282,8 @@ inline void printProgressbar(int count_pkgs, int n_wp, int barWidth = 70) {
|
||||
inline void poet::ChemistryModule::MasterSendPkgs(
|
||||
worker_list_t &w_list, workpointer_t &work_pointer,
|
||||
workpointer_t &sur_pointer, int &pkg_to_send, int &count_pkgs,
|
||||
int &free_workers, double dt, uint32_t iteration,
|
||||
uint32_t control_interval, const std::vector<uint32_t> &wp_sizes_vector) {
|
||||
int &free_workers, double dt, uint32_t iteration, uint32_t control_interval,
|
||||
const std::vector<uint32_t> &wp_sizes_vector) {
|
||||
/* declare variables */
|
||||
int local_work_package_size;
|
||||
|
||||
@ -335,7 +348,7 @@ inline void poet::ChemistryModule::MasterRecvPkgs(worker_list_t &w_list,
|
||||
int need_to_receive = 1;
|
||||
double idle_a, idle_b;
|
||||
int p, size;
|
||||
double recv_a, recv_b;
|
||||
double recv_a, recv_b;
|
||||
|
||||
MPI_Status probe_status;
|
||||
// master_recv_a = MPI_Wtime();
|
||||
@ -466,22 +479,24 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
|
||||
PropagateFunctionType(ftype);
|
||||
|
||||
int interp_flag = 0;
|
||||
int dht_fill_flag = 0;
|
||||
int ht_fill_flag = 0;
|
||||
|
||||
if(this->runtime_params->rollback_enabled){
|
||||
if (this->runtime_params->global_iter <
|
||||
this->runtime_params->control_interval ||
|
||||
this->runtime_params->rollback_enabled) {
|
||||
this->interp_enabled = false;
|
||||
this->dht_fill_during_rollback = true;
|
||||
this->ht_fill = true;
|
||||
interp_flag = 0;
|
||||
dht_fill_flag = 1;
|
||||
}
|
||||
else {
|
||||
ht_fill_flag = 1;
|
||||
} else {
|
||||
this->interp_enabled = true;
|
||||
this->dht_fill_during_rollback = false;
|
||||
this->ht_fill = false;
|
||||
interp_flag = 1;
|
||||
dht_fill_flag = 0;
|
||||
ht_fill_flag = 0;
|
||||
}
|
||||
|
||||
ChemBCast(&interp_flag, 1, MPI_INT);
|
||||
ChemBCast(&dht_fill_flag, 1, MPI_INT);
|
||||
ChemBCast(&ht_fill_flag, 1, MPI_INT);
|
||||
|
||||
/* end time measurement of broadcasting interpolation status */
|
||||
ctrl_bcast_b = MPI_Wtime();
|
||||
@ -494,7 +509,8 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
|
||||
|
||||
static uint32_t iteration = 0;
|
||||
|
||||
uint32_t control_logic_enabled = this->runtime_params->control_interval_enabled ? 1 : 0;
|
||||
uint32_t control_logic_enabled =
|
||||
this->runtime_params->control_interval_enabled ? 1 : 0;
|
||||
|
||||
if (control_logic_enabled) {
|
||||
sur_shuffled.clear();
|
||||
@ -552,43 +568,45 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
|
||||
// Just to complete the progressbar
|
||||
std::cout << std::endl;
|
||||
|
||||
/* stop time measurement of chemistry time needed for send/recv loop */
|
||||
worker_chemistry_b = MPI_Wtime();
|
||||
this->send_recv_t += worker_chemistry_b - worker_chemistry_a;
|
||||
/* stop time measurement of chemistry time needed for send/recv loop */
|
||||
worker_chemistry_b = MPI_Wtime();
|
||||
this->send_recv_t += worker_chemistry_b - worker_chemistry_a;
|
||||
|
||||
/* start time measurement of sequential part */
|
||||
seq_c = MPI_Wtime();
|
||||
/* start time measurement of sequential part */
|
||||
seq_c = MPI_Wtime();
|
||||
|
||||
/* unshuffle grid */
|
||||
// grid.importAndUnshuffle(mpi_buffer);
|
||||
std::vector<double> out_vec{mpi_buffer};
|
||||
unshuffleField(mpi_buffer, this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size(), out_vec);
|
||||
chem_field = out_vec;
|
||||
/* unshuffle grid */
|
||||
// grid.importAndUnshuffle(mpi_buffer);
|
||||
std::vector<double> out_vec{mpi_buffer};
|
||||
unshuffleField(mpi_buffer, this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size(), out_vec);
|
||||
chem_field = out_vec;
|
||||
|
||||
/* do master stuff */
|
||||
/* do master stuff */
|
||||
|
||||
/* start time measurement of control logic */
|
||||
ctrl_a = MPI_Wtime();
|
||||
/* start time measurement of control logic */
|
||||
ctrl_a = MPI_Wtime();
|
||||
|
||||
if (control_logic_enabled && !this->runtime_params->rollback_enabled) {
|
||||
if (control_logic_enabled && !this->runtime_params->rollback_enabled) {
|
||||
|
||||
std::vector<double> sur_unshuffled{sur_shuffled};;
|
||||
std::vector<double> sur_unshuffled{sur_shuffled};
|
||||
|
||||
unshuffleField(sur_shuffled, this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size(), sur_unshuffled);
|
||||
unshuffleField(sur_shuffled, this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size(), sur_unshuffled);
|
||||
|
||||
SimulationErrorStats stats(this->prop_count, this->runtime_params->global_iter, this->runtime_params->rollback_counter);
|
||||
SimulationErrorStats stats(this->prop_count,
|
||||
this->runtime_params->global_iter,
|
||||
this->runtime_params->rollback_counter);
|
||||
|
||||
computeSpeciesErrors(out_vec, sur_unshuffled, this->n_cells, this->prop_count, stats);
|
||||
computeSpeciesErrors(out_vec, sur_unshuffled, this->n_cells,
|
||||
this->prop_count, stats);
|
||||
|
||||
error_history.push_back(stats);
|
||||
}
|
||||
|
||||
/* end time measurement of control logic */
|
||||
ctrl_b = MPI_Wtime();
|
||||
this->ctrl_t += ctrl_b - ctrl_a;
|
||||
error_history.push_back(stats);
|
||||
}
|
||||
|
||||
/* end time measurement of control logic */
|
||||
ctrl_b = MPI_Wtime();
|
||||
this->ctrl_t += ctrl_b - ctrl_a;
|
||||
|
||||
/* start time measurement of master chemistry */
|
||||
sim_e_chemistry = MPI_Wtime();
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
235
src/poet.cpp
235
src/poet.cpp
@ -68,8 +68,7 @@ static poet::DEFunc ReadRObj_R;
|
||||
static poet::DEFunc SaveRObj_R;
|
||||
static poet::DEFunc source_R;
|
||||
|
||||
static void init_global_functions(RInside &R)
|
||||
{
|
||||
static void init_global_functions(RInside &R) {
|
||||
R.parseEval(kin_r_library);
|
||||
master_init_R = DEFunc("master_init");
|
||||
master_iteration_end_R = DEFunc("master_iteration_end");
|
||||
@ -92,15 +91,9 @@ static void init_global_functions(RInside &R)
|
||||
// R.parseEval("mysetup$state_C <- TMP");
|
||||
// }
|
||||
|
||||
enum ParseRet
|
||||
{
|
||||
PARSER_OK,
|
||||
PARSER_ERROR,
|
||||
PARSER_HELP
|
||||
};
|
||||
enum ParseRet { PARSER_OK, PARSER_ERROR, PARSER_HELP };
|
||||
|
||||
int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
{
|
||||
int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms) {
|
||||
|
||||
CLI::App app{"POET - Potsdam rEactive Transport simulator"};
|
||||
|
||||
@ -182,12 +175,9 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
"Output directory of the simulation")
|
||||
->required();
|
||||
|
||||
try
|
||||
{
|
||||
try {
|
||||
app.parse(argc, argv);
|
||||
}
|
||||
catch (const CLI::ParseError &e)
|
||||
{
|
||||
} catch (const CLI::ParseError &e) {
|
||||
app.exit(e);
|
||||
return -1;
|
||||
}
|
||||
@ -199,16 +189,14 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
if (params.as_qs)
|
||||
params.out_ext = "qs";
|
||||
|
||||
if (MY_RANK == 0)
|
||||
{
|
||||
if (MY_RANK == 0) {
|
||||
// MSG("Complete results storage is " + BOOL_PRINT(simparams.store_result));
|
||||
MSG("Output format/extension is " + params.out_ext);
|
||||
MSG("Work Package Size: " + std::to_string(params.work_package_size));
|
||||
MSG("DHT is " + BOOL_PRINT(params.use_dht));
|
||||
MSG("AI Surrogate is " + BOOL_PRINT(params.use_ai_surrogate));
|
||||
|
||||
if (params.use_dht)
|
||||
{
|
||||
if (params.use_dht) {
|
||||
// MSG("DHT strategy is " + std::to_string(simparams.dht_strategy));
|
||||
// MDL: these should be outdated (?)
|
||||
// MSG("DHT key default digits (ignored if 'signif_vector' is "
|
||||
@ -222,8 +210,7 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
// MSG("DHT load file is " + chem_params.dht_file);
|
||||
}
|
||||
|
||||
if (params.use_interp)
|
||||
{
|
||||
if (params.use_interp) {
|
||||
MSG("PHT interpolation enabled: " + BOOL_PRINT(params.use_interp));
|
||||
MSG("PHT interp-size = " + std::to_string(params.interp_size));
|
||||
MSG("PHT interp-min = " + std::to_string(params.interp_min_entries));
|
||||
@ -251,8 +238,7 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
// // log before rounding?
|
||||
// R["dht_log"] = simparams.dht_log;
|
||||
|
||||
try
|
||||
{
|
||||
try {
|
||||
Rcpp::List init_params_(ReadRObj_R(init_file));
|
||||
params.init_params = init_params_;
|
||||
|
||||
@ -269,13 +255,9 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
Rcpp::as<uint32_t>(global_rt_setup->operator[]("control_interval"));
|
||||
params.checkpoint_interval =
|
||||
Rcpp::as<uint32_t>(global_rt_setup->operator[]("checkpoint_interval"));
|
||||
params.mape_threshold =
|
||||
Rcpp::as<std::vector<double>>(global_rt_setup->operator[]("mape_threshold"));
|
||||
params.rrmse_threshold =
|
||||
Rcpp::as<std::vector<double>>(global_rt_setup->operator[]("rrmse_threshold"));
|
||||
}
|
||||
catch (const std::exception &e)
|
||||
{
|
||||
params.mape_threshold = Rcpp::as<std::vector<double>>(
|
||||
global_rt_setup->operator[]("mape_threshold"));
|
||||
} catch (const std::exception &e) {
|
||||
ERRMSG("Error while parsing R scripts: " + std::string(e.what()));
|
||||
return ParseRet::PARSER_ERROR;
|
||||
}
|
||||
@ -285,8 +267,7 @@ int parseInitValues(int argc, char **argv, RuntimeParameters ¶ms)
|
||||
|
||||
// HACK: this is a step back as the order and also the count of fields is
|
||||
// predefined, but it will change in the future
|
||||
void call_master_iter_end(RInside &R, const Field &trans, const Field &chem)
|
||||
{
|
||||
void call_master_iter_end(RInside &R, const Field &trans, const Field &chem) {
|
||||
R["TMP"] = Rcpp::wrap(trans.AsVector());
|
||||
R["TMP_PROPS"] = Rcpp::wrap(trans.GetProps());
|
||||
R.parseEval(std::string("state_T <- setNames(data.frame(matrix(TMP, nrow=" +
|
||||
@ -303,53 +284,50 @@ void call_master_iter_end(RInside &R, const Field &trans, const Field &chem)
|
||||
*global_rt_setup = R["setup"];
|
||||
}
|
||||
|
||||
bool triggerRollbackIfExceeded(ChemistryModule &chem, RuntimeParameters ¶ms, uint32_t ¤t_iteration)
|
||||
{
|
||||
const auto &mape = chem.error_history.back().mape;
|
||||
const auto &rrmse = chem.error_history.back().rrmse;
|
||||
const auto &props = chem.getField().GetProps();
|
||||
bool triggerRollbackIfExceeded(ChemistryModule &chem, RuntimeParameters ¶ms,
|
||||
uint32_t ¤t_iteration) {
|
||||
const auto &mape = chem.error_history.back().mape;
|
||||
const auto &props = chem.getField().GetProps();
|
||||
|
||||
for (uint32_t i = 0; i < params.mape_threshold.size(); ++i)
|
||||
{
|
||||
// Skip invalid entries
|
||||
if ((mape[i] == 0 && rrmse[i] == 0))
|
||||
continue;
|
||||
|
||||
bool mape_exceeded = mape[i] > params.mape_threshold[i];
|
||||
bool rrmse_exceeded = rrmse[i] > params.rrmse_threshold[i];
|
||||
|
||||
if (mape_exceeded || rrmse_exceeded)
|
||||
{
|
||||
uint32_t rollback_iter = ((current_iteration - 1) / params.checkpoint_interval) * params.checkpoint_interval;
|
||||
std::string metric = mape_exceeded ? "MAPE" : "RRMSE";
|
||||
double value = mape_exceeded ? mape[i] : rrmse[i];
|
||||
double threshold = mape_exceeded ? params.mape_threshold[i] : params.rrmse_threshold[i];
|
||||
|
||||
MSG("[THRESHOLD EXCEEDED] " + props[i] + " has " + metric + " = " +
|
||||
std::to_string(value) + " exceeding threshold = " + std::to_string(threshold) +
|
||||
" → rolling back to iteration " + std::to_string(rollback_iter));
|
||||
|
||||
Checkpoint_s checkpoint_read{.field = chem.getField()};
|
||||
read_checkpoint(params.out_dir, "checkpoint" + std::to_string(rollback_iter) + ".hdf5", checkpoint_read);
|
||||
current_iteration = checkpoint_read.iteration;
|
||||
return true; // rollback happened
|
||||
}
|
||||
for (uint32_t i = 0; i < params.mape_threshold.size(); ++i) {
|
||||
// Skip invalid entries
|
||||
if (mape[i] == 0) {
|
||||
continue;
|
||||
}
|
||||
MSG("All species are within their MAPE and RRMSE thresholds.");
|
||||
return false;
|
||||
|
||||
bool mape_exceeded = mape[i] > params.mape_threshold[i];
|
||||
|
||||
if (mape_exceeded) {
|
||||
uint32_t rollback_iter =
|
||||
((current_iteration - 1) / params.checkpoint_interval) *
|
||||
params.checkpoint_interval;
|
||||
|
||||
MSG("[THRESHOLD EXCEEDED] " + props[i] +
|
||||
" has MAPE = " + std::to_string(mape[i]) +
|
||||
" exceeding threshold = " + std::to_string(params.mape_threshold[i]) +
|
||||
" → rolling back to iteration " + std::to_string(rollback_iter));
|
||||
|
||||
Checkpoint_s checkpoint_read{.field = chem.getField()};
|
||||
read_checkpoint(params.out_dir,
|
||||
"checkpoint" + std::to_string(rollback_iter) + ".hdf5",
|
||||
checkpoint_read);
|
||||
current_iteration = checkpoint_read.iteration;
|
||||
return true; // rollback happened
|
||||
}
|
||||
}
|
||||
MSG("All species are within their MAPE and RRMSE thresholds.");
|
||||
return false;
|
||||
}
|
||||
|
||||
static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
DiffusionModule &diffusion,
|
||||
ChemistryModule &chem)
|
||||
{
|
||||
ChemistryModule &chem) {
|
||||
|
||||
/* Iteration Count is dynamic, retrieving value from R (is only needed by
|
||||
* master for the following loop) */
|
||||
uint32_t maxiter = params.timesteps.size();
|
||||
|
||||
if (params.print_progress)
|
||||
{
|
||||
if (params.print_progress) {
|
||||
chem.setProgressBarPrintout(true);
|
||||
}
|
||||
R["TMP_PROPS"] = Rcpp::wrap(chem.getField().GetProps());
|
||||
@ -357,16 +335,17 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
/* SIMULATION LOOP */
|
||||
|
||||
double dSimTime{0};
|
||||
double chkTime = 0.0;
|
||||
double write_chk = 0.0;
|
||||
double write_stats = 0.0;
|
||||
double read_chk = 0.0;
|
||||
|
||||
for (uint32_t iter = 1; iter < maxiter + 1; iter++)
|
||||
{
|
||||
for (uint32_t iter = 1; iter < maxiter + 1; iter++) {
|
||||
// Rollback countdowm
|
||||
if (params.rollback_enabled) {
|
||||
if (params.sur_disabled_counter > 0) {
|
||||
if (params.rollback_enabled) {
|
||||
if (params.sur_disabled_counter > 0) {
|
||||
--params.sur_disabled_counter;
|
||||
MSG("Rollback counter: " + std::to_string(params.sur_disabled_counter));
|
||||
} else {
|
||||
} else {
|
||||
params.rollback_enabled = false;
|
||||
}
|
||||
}
|
||||
@ -394,8 +373,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
chem.getField().update(diffusion.getField());
|
||||
|
||||
// MSG("Chemistry start");
|
||||
if (params.use_ai_surrogate)
|
||||
{
|
||||
if (params.use_ai_surrogate) {
|
||||
double ai_start_t = MPI_Wtime();
|
||||
// Save current values from the tug field as predictor for the ai step
|
||||
R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
|
||||
@ -446,8 +424,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
chem.simulate(dt);
|
||||
|
||||
/* AI surrogate iterative training*/
|
||||
if (params.use_ai_surrogate)
|
||||
{
|
||||
if (params.use_ai_surrogate) {
|
||||
double ai_start_t = MPI_Wtime();
|
||||
|
||||
R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
|
||||
@ -486,27 +463,41 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
|
||||
std::to_string(maxiter));
|
||||
|
||||
double chk_start = MPI_Wtime();
|
||||
double write_chk_start, write_chk_end;
|
||||
double write_stats_start, write_stats_end;
|
||||
double read_chk_start, read_chk_end;
|
||||
|
||||
if(iter % params.checkpoint_interval == 0){
|
||||
if (params.control_interval_enabled) {
|
||||
|
||||
write_chk_start = MPI_Wtime();
|
||||
MSG("Writing checkpoint of iteration " + std::to_string(iter));
|
||||
write_checkpoint(params.out_dir, "checkpoint" + std::to_string(iter) + ".hdf5",
|
||||
write_checkpoint(params.out_dir,
|
||||
"checkpoint" + std::to_string(iter) + ".hdf5",
|
||||
{.field = chem.getField(), .iteration = iter});
|
||||
}
|
||||
write_chk_end = MPI_Wtime();
|
||||
|
||||
if (params.control_interval_enabled && !params.rollback_enabled)
|
||||
{
|
||||
writeStatsToCSV(chem.error_history, chem.getField().GetProps(), params.out_dir,"stats_overview");
|
||||
if (!params.rollback_enabled) {
|
||||
write_stats_start = MPI_Wtime();
|
||||
writeStatsToCSV(chem.error_history, chem.getField().GetProps(),
|
||||
params.out_dir, "stats_overview");
|
||||
write_stats_end = MPI_Wtime();
|
||||
|
||||
if(triggerRollbackIfExceeded(chem, params, iter)){
|
||||
params.rollback_enabled = true;
|
||||
params.rollback_counter ++;
|
||||
params.sur_disabled_counter = params.control_interval;
|
||||
MSG("Interpolation disabled for the next " + std::to_string(params.control_interval) + ".");
|
||||
read_chk_start = MPI_Wtime();
|
||||
params.rollback_enabled = triggerRollbackIfExceeded(chem, params, iter);
|
||||
read_chk_end = MPI_Wtime();
|
||||
|
||||
if (params.rollback_enabled) {
|
||||
params.rollback_counter++;
|
||||
params.sur_disabled_counter = params.control_interval;
|
||||
MSG("Interpolation disabled for the next " +
|
||||
std::to_string(params.control_interval) + ".");
|
||||
}
|
||||
}
|
||||
}
|
||||
double chk_end = MPI_Wtime();
|
||||
chkTime += chk_end - chk_start;
|
||||
|
||||
write_chk += write_chk_end - write_chk_start;
|
||||
write_stats += write_stats_end - write_stats_start;
|
||||
read_chk += read_chk_end - read_chk_start;
|
||||
|
||||
// MSG();
|
||||
} // END SIMULATION LOOP
|
||||
@ -525,14 +516,16 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
diffusion_profiling["simtime"] = diffusion.getTransportTime();
|
||||
|
||||
Rcpp::List ctrl_profiling;
|
||||
ctrl_profiling["checkpointing_time"] = chkTime;
|
||||
ctrl_profiling["write_checkpoint"] = write_chk;
|
||||
ctrl_profiling["read_checkpoint"] = read_chk;
|
||||
ctrl_profiling["write_metrics"] = write_stats;
|
||||
ctrl_profiling["ctrl_logic_master"] = chem.GetMasterCtrlLogicTime();
|
||||
ctrl_profiling["bcast_ctrl_logic_master"] = chem.GetMasterCtrlBcastTime();
|
||||
ctrl_profiling["recv_ctrl_logic_maser"] = chem.GetMasterRecvCtrlLogicTime();
|
||||
ctrl_profiling["ctrl_logic_worker"] = Rcpp::wrap(chem.GetWorkerControlTimings());
|
||||
ctrl_profiling["ctrl_logic_worker"] =
|
||||
Rcpp::wrap(chem.GetWorkerControlTimings());
|
||||
|
||||
if (params.use_dht)
|
||||
{
|
||||
if (params.use_dht) {
|
||||
chem_profiling["dht_hits"] = Rcpp::wrap(chem.GetWorkerDHTHits());
|
||||
chem_profiling["dht_evictions"] = Rcpp::wrap(chem.GetWorkerDHTEvictions());
|
||||
chem_profiling["dht_get_time"] = Rcpp::wrap(chem.GetWorkerDHTGetTimings());
|
||||
@ -540,8 +533,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
Rcpp::wrap(chem.GetWorkerDHTFillTimings());
|
||||
}
|
||||
|
||||
if (params.use_interp)
|
||||
{
|
||||
if (params.use_interp) {
|
||||
chem_profiling["interp_w"] =
|
||||
Rcpp::wrap(chem.GetWorkerInterpolationWriteTimings());
|
||||
chem_profiling["interp_r"] =
|
||||
@ -561,15 +553,13 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
profiling["diffusion"] = diffusion_profiling;
|
||||
profiling["ctrl_logic"] = ctrl_profiling;
|
||||
|
||||
|
||||
chem.MasterLoopBreak();
|
||||
|
||||
return profiling;
|
||||
}
|
||||
|
||||
std::vector<std::string> getSpeciesNames(const Field &&field, int root,
|
||||
MPI_Comm comm)
|
||||
{
|
||||
MPI_Comm comm) {
|
||||
std::uint32_t n_elements;
|
||||
std::uint32_t n_string_size;
|
||||
|
||||
@ -579,13 +569,11 @@ std::vector<std::string> getSpeciesNames(const Field &&field, int root,
|
||||
const bool is_master = root == rank;
|
||||
|
||||
// first, the master sends all the species names iterative
|
||||
if (is_master)
|
||||
{
|
||||
if (is_master) {
|
||||
n_elements = field.GetProps().size();
|
||||
MPI_Bcast(&n_elements, 1, MPI_UINT32_T, root, MPI_COMM_WORLD);
|
||||
|
||||
for (std::uint32_t i = 0; i < n_elements; i++)
|
||||
{
|
||||
for (std::uint32_t i = 0; i < n_elements; i++) {
|
||||
n_string_size = field.GetProps()[i].size();
|
||||
MPI_Bcast(&n_string_size, 1, MPI_UINT32_T, root, MPI_COMM_WORLD);
|
||||
MPI_Bcast(const_cast<char *>(field.GetProps()[i].c_str()), n_string_size,
|
||||
@ -600,8 +588,7 @@ std::vector<std::string> getSpeciesNames(const Field &&field, int root,
|
||||
|
||||
std::vector<std::string> species_names_out(n_elements);
|
||||
|
||||
for (std::uint32_t i = 0; i < n_elements; i++)
|
||||
{
|
||||
for (std::uint32_t i = 0; i < n_elements; i++) {
|
||||
MPI_Bcast(&n_string_size, 1, MPI_UINT32_T, root, MPI_COMM_WORLD);
|
||||
|
||||
char recv_buf[n_string_size];
|
||||
@ -614,8 +601,7 @@ std::vector<std::string> getSpeciesNames(const Field &&field, int root,
|
||||
return species_names_out;
|
||||
}
|
||||
|
||||
std::array<double, 2> getBaseTotals(Field &&field, int root, MPI_Comm comm)
|
||||
{
|
||||
std::array<double, 2> getBaseTotals(Field &&field, int root, MPI_Comm comm) {
|
||||
std::array<double, 2> base_totals;
|
||||
|
||||
int rank;
|
||||
@ -623,8 +609,7 @@ std::array<double, 2> getBaseTotals(Field &&field, int root, MPI_Comm comm)
|
||||
|
||||
const bool is_master = root == rank;
|
||||
|
||||
if (is_master)
|
||||
{
|
||||
if (is_master) {
|
||||
const auto h_col = field["H"];
|
||||
const auto o_col = field["O"];
|
||||
|
||||
@ -639,8 +624,7 @@ std::array<double, 2> getBaseTotals(Field &&field, int root, MPI_Comm comm)
|
||||
return base_totals;
|
||||
}
|
||||
|
||||
bool getHasID(Field &&field, int root, MPI_Comm comm)
|
||||
{
|
||||
bool getHasID(Field &&field, int root, MPI_Comm comm) {
|
||||
bool has_id;
|
||||
|
||||
int rank;
|
||||
@ -648,8 +632,7 @@ bool getHasID(Field &&field, int root, MPI_Comm comm)
|
||||
|
||||
const bool is_master = root == rank;
|
||||
|
||||
if (is_master)
|
||||
{
|
||||
if (is_master) {
|
||||
const auto ID_field = field["ID"];
|
||||
|
||||
std::set<double> unique_IDs(ID_field.begin(), ID_field.end());
|
||||
@ -666,8 +649,7 @@ bool getHasID(Field &&field, int root, MPI_Comm comm)
|
||||
return has_id;
|
||||
}
|
||||
|
||||
int main(int argc, char *argv[])
|
||||
{
|
||||
int main(int argc, char *argv[]) {
|
||||
int world_size;
|
||||
|
||||
MPI_Init(&argc, &argv);
|
||||
@ -678,8 +660,7 @@ int main(int argc, char *argv[])
|
||||
|
||||
RInsidePOET &R = RInsidePOET::getInstance();
|
||||
|
||||
if (MY_RANK == 0)
|
||||
{
|
||||
if (MY_RANK == 0) {
|
||||
MSG("Running POET version " + std::string(poet_version));
|
||||
}
|
||||
|
||||
@ -687,8 +668,7 @@ int main(int argc, char *argv[])
|
||||
|
||||
RuntimeParameters run_params;
|
||||
|
||||
if (parseInitValues(argc, argv, run_params) != 0)
|
||||
{
|
||||
if (parseInitValues(argc, argv, run_params) != 0) {
|
||||
MPI_Finalize();
|
||||
return 0;
|
||||
}
|
||||
@ -730,12 +710,9 @@ int main(int argc, char *argv[])
|
||||
|
||||
chemistry.masterEnableSurrogates(surr_setup);
|
||||
|
||||
if (MY_RANK > 0)
|
||||
{
|
||||
if (MY_RANK > 0) {
|
||||
chemistry.WorkerLoop();
|
||||
}
|
||||
else
|
||||
{
|
||||
} else {
|
||||
// R.parseEvalQ("mysetup <- setup");
|
||||
// // if (MY_RANK == 0) { // get timestep vector from
|
||||
// // grid_init function ... //
|
||||
@ -749,8 +726,7 @@ int main(int argc, char *argv[])
|
||||
R["out_ext"] = run_params.out_ext;
|
||||
R["out_dir"] = run_params.out_dir;
|
||||
|
||||
if (run_params.use_ai_surrogate)
|
||||
{
|
||||
if (run_params.use_ai_surrogate) {
|
||||
/* Incorporate ai surrogate from R */
|
||||
R.parseEvalQ(ai_surrogate_r_library);
|
||||
/* Use dht species for model input and output */
|
||||
@ -799,8 +775,7 @@ int main(int argc, char *argv[])
|
||||
|
||||
MPI_Finalize();
|
||||
|
||||
if (MY_RANK == 0)
|
||||
{
|
||||
if (MY_RANK == 0) {
|
||||
MSG("done, bye!");
|
||||
}
|
||||
|
||||
|
||||
@ -60,7 +60,6 @@ struct RuntimeParameters
|
||||
std::uint32_t checkpoint_interval = 0;
|
||||
std::uint32_t control_interval = 0;
|
||||
std::vector<double> mape_threshold;
|
||||
std::vector<double> rrmse_threshold;
|
||||
|
||||
static constexpr std::uint32_t WORK_PACKAGE_SIZE_DEFAULT = 32;
|
||||
std::uint32_t work_package_size = WORK_PACKAGE_SIZE_DEFAULT;
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user