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migrate: separate control logic from ChemistryModule into dedicated ControlModule
This commit is contained in:
rastogi
parent
d1d6211c30
commit
0f4051dbee
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@ -1,72 +0,0 @@
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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
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||||
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Iteration Rollback Species MAPE RRSME
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---------------------------------------------------------------------------
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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
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||||
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
|
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400 1 Dolomite_p1 0 0
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||||
|
||||
500 1 cell_ID 0 0
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||||
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
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500 1 Dolomite_p1 0 0
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@ -1,18 +0,0 @@
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Iteration Rollback Species MAPE RRSME
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---------------------------------------------------------------------------
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40 0 cell_ID 0 0
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40 0 ID 0 0
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||||
40 0 H 1.97536e-14 3.39767e-16
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||||
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
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||||
40 0 Calcite_p1 0 0
|
||||
40 0 Dolomite 5.53123e-06 7.32342e-06
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||||
40 0 Dolomite_p1 0 0
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||||
40 0 O2g_eq 0.292811 0.0030472
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||||
40 0 O2g_si 0 0
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||||
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||||
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Iteration Rollback Species MAPE RRSME
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||||
---------------------------------------------------------------------------
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||||
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
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||||
|
||||
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
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||||
400 1 O2g_si 0 0
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||||
|
||||
600 2 cell_ID 0 0
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||||
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
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||||
800 3 O2g_si 0 0
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||||
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||||
1000 4 cell_ID 0 0
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||||
1000 4 ID 0 0
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||||
1000 4 H 4.58333e-14 9.19552e-16
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1000 4 O 0.03928 0.000658637
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||||
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
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1000 4 Calcite_p1 0 0
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||||
1000 4 Dolomite 0.115066 0.0336203
|
||||
1000 4 Dolomite_p1 0 0
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1000 4 O2g_eq 0.10644 0.00178803
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||||
1000 4 O2g_si 0 0
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||||
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||||
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Iteration Rollback Species MAPE RRSME
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---------------------------------------------------------------------------
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200 0 cell_ID 0 0
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||||
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
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||||
200 0 O2g_si 0 0
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||||
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||||
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
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||||
|
||||
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
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||||
1000 4 O2g_si 0 0
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||||
|
||||
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Iteration Rollback Species MAPE RRSME
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---------------------------------------------------------------------------
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200 0 cell_ID 0 0
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200 0 ID 0 0
|
||||
200 0 H 4.40607e-14 7.90085e-16
|
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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.
@ -33,6 +33,7 @@ add_library(POETLib
|
||||
Chemistry/SurrogateModels/HashFunctions.cpp
|
||||
Chemistry/SurrogateModels/InterpolationModule.cpp
|
||||
Chemistry/SurrogateModels/ProximityHashTable.cpp
|
||||
Control/ControlModule.cpp
|
||||
)
|
||||
|
||||
set(POET_TUG_APPROACH "Implicit" CACHE STRING "tug numerical approach to use")
|
||||
|
||||
@ -4,17 +4,14 @@
|
||||
|
||||
#include "DataStructures/Field.hpp"
|
||||
#include "DataStructures/NamedVector.hpp"
|
||||
|
||||
#include "ChemistryDefs.hpp"
|
||||
|
||||
#include "Control/ControlModule.hpp"
|
||||
#include "Init/InitialList.hpp"
|
||||
#include "NameDouble.h"
|
||||
#include "SurrogateModels/DHT_Wrapper.hpp"
|
||||
#include "SurrogateModels/Interpolation.hpp"
|
||||
|
||||
#include "poet.hpp"
|
||||
|
||||
#include "PhreeqcRunner.hpp"
|
||||
|
||||
#include <array>
|
||||
#include <cstdint>
|
||||
#include <map>
|
||||
@ -23,454 +20,412 @@
|
||||
#include <string>
|
||||
#include <vector>
|
||||
|
||||
namespace poet
|
||||
{
|
||||
namespace poet {
|
||||
class ControlModule;
|
||||
/**
|
||||
* \brief Wrapper around PhreeqcRM to provide POET specific parallelization with
|
||||
* easy access.
|
||||
*/
|
||||
class ChemistryModule {
|
||||
public:
|
||||
/**
|
||||
* \brief Wrapper around PhreeqcRM to provide POET specific parallelization with
|
||||
* easy access.
|
||||
* Creates a new instance of Chemistry module with given grid cell count, work
|
||||
* package size and communicator.
|
||||
*
|
||||
* This constructor shall only be called by the master. To create workers, see
|
||||
* ChemistryModule::createWorker .
|
||||
*
|
||||
* When the use of parallelization is intended, the nxyz value shall be set to
|
||||
* 1 to save memory and only one node is needed for initialization.
|
||||
*
|
||||
* \param nxyz Count of grid cells to allocate and initialize for each
|
||||
* process. For parellel use set to 1 at the master.
|
||||
* \param wp_size Count of grid cells to fill each work package at maximum.
|
||||
* \param communicator MPI communicator to distribute work in.
|
||||
*/
|
||||
class ChemistryModule
|
||||
{
|
||||
public:
|
||||
/**
|
||||
* Creates a new instance of Chemistry module with given grid cell count, work
|
||||
* package size and communicator.
|
||||
*
|
||||
* This constructor shall only be called by the master. To create workers, see
|
||||
* ChemistryModule::createWorker .
|
||||
*
|
||||
* When the use of parallelization is intended, the nxyz value shall be set to
|
||||
* 1 to save memory and only one node is needed for initialization.
|
||||
*
|
||||
* \param nxyz Count of grid cells to allocate and initialize for each
|
||||
* process. For parellel use set to 1 at the master.
|
||||
* \param wp_size Count of grid cells to fill each work package at maximum.
|
||||
* \param communicator MPI communicator to distribute work in.
|
||||
*/
|
||||
ChemistryModule(uint32_t wp_size,
|
||||
const InitialList::ChemistryInit chem_params,
|
||||
MPI_Comm communicator);
|
||||
|
||||
/**
|
||||
* Deconstructor, which frees DHT data structure if used.
|
||||
*/
|
||||
~ChemistryModule();
|
||||
|
||||
void masterSetField(Field field);
|
||||
/**
|
||||
* Run the chemical simulation with parameters set.
|
||||
*/
|
||||
void simulate(double dt);
|
||||
|
||||
/**
|
||||
* Returns all known species names, including not only aqueous species, but
|
||||
* also equilibrium, exchange, surface and kinetic reactants.
|
||||
*/
|
||||
// auto GetPropNames() const { return this->prop_names; }
|
||||
|
||||
/**
|
||||
* Return the accumulated runtime in seconds for chemical simulation.
|
||||
*/
|
||||
auto GetChemistryTime() const { return this->chem_t; }
|
||||
|
||||
void setFilePadding(std::uint32_t maxiter)
|
||||
{
|
||||
this->file_pad =
|
||||
static_cast<std::uint8_t>(std::ceil(std::log10(maxiter + 1)));
|
||||
}
|
||||
|
||||
struct SurrogateSetup
|
||||
{
|
||||
std::vector<std::string> prop_names;
|
||||
std::array<double, 2> base_totals;
|
||||
bool has_het_ids;
|
||||
|
||||
bool dht_enabled;
|
||||
std::uint32_t dht_size_mb;
|
||||
int dht_snaps;
|
||||
std::string dht_out_dir;
|
||||
|
||||
bool interp_enabled;
|
||||
std::uint32_t interp_bucket_size;
|
||||
std::uint32_t interp_size_mb;
|
||||
std::uint32_t interp_min_entries;
|
||||
bool ai_surrogate_enabled;
|
||||
};
|
||||
|
||||
void masterEnableSurrogates(const SurrogateSetup &setup)
|
||||
{
|
||||
// FIXME: This is a hack to get the prop_names and prop_count from the setup
|
||||
this->prop_names = setup.prop_names;
|
||||
this->prop_count = setup.prop_names.size();
|
||||
|
||||
this->dht_enabled = setup.dht_enabled;
|
||||
this->interp_enabled = setup.interp_enabled;
|
||||
this->ai_surrogate_enabled = setup.ai_surrogate_enabled;
|
||||
|
||||
this->base_totals = setup.base_totals;
|
||||
|
||||
if (this->dht_enabled || this->interp_enabled)
|
||||
{
|
||||
this->initializeDHT(setup.dht_size_mb, this->params.dht_species,
|
||||
setup.has_het_ids);
|
||||
|
||||
if (setup.dht_snaps != DHT_SNAPS_DISABLED)
|
||||
{
|
||||
this->setDHTSnapshots(setup.dht_snaps, setup.dht_out_dir);
|
||||
}
|
||||
}
|
||||
|
||||
if (this->interp_enabled)
|
||||
{
|
||||
this->initializeInterp(setup.interp_bucket_size, setup.interp_size_mb,
|
||||
setup.interp_min_entries,
|
||||
this->params.interp_species);
|
||||
}
|
||||
}
|
||||
|
||||
/**
|
||||
* Intended to alias input parameters for grid initialization with a single
|
||||
* value per species.
|
||||
*/
|
||||
using SingleCMap = std::unordered_map<std::string, double>;
|
||||
|
||||
/**
|
||||
* Intended to alias input parameters for grid initialization with mutlitple
|
||||
* values per species.
|
||||
*/
|
||||
using VectorCMap = std::unordered_map<std::string, std::vector<double>>;
|
||||
|
||||
/**
|
||||
* Enumerating DHT file options
|
||||
*/
|
||||
enum
|
||||
{
|
||||
DHT_SNAPS_DISABLED = 0, //!< disabled file output
|
||||
DHT_SNAPS_SIMEND, //!< only output of snapshot after simulation
|
||||
DHT_SNAPS_ITEREND //!< output snapshots after each iteration
|
||||
};
|
||||
|
||||
/**
|
||||
* **Only called by workers!** Start the worker listening loop.
|
||||
*/
|
||||
void WorkerLoop();
|
||||
|
||||
/**
|
||||
* **Called by master** Advise the workers to break the loop.
|
||||
*/
|
||||
void MasterLoopBreak();
|
||||
|
||||
/**
|
||||
* **Master only** Return count of grid cells.
|
||||
*/
|
||||
auto GetNCells() const { return this->n_cells; }
|
||||
/**
|
||||
* **Master only** Return work package size.
|
||||
*/
|
||||
auto GetWPSize() const { return this->wp_size; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent waiting for any
|
||||
* free worker.
|
||||
*/
|
||||
auto GetMasterIdleTime() const { return this->idle_t; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent in sequential
|
||||
* part of the simulation, including times for shuffling/unshuffling field
|
||||
* etc.
|
||||
*/
|
||||
auto GetMasterSequentialTime() const { return this->seq_t; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent in the
|
||||
* send/receive loop.
|
||||
*/
|
||||
auto GetMasterLoopTime() const { return this->send_recv_t; }
|
||||
|
||||
|
||||
auto GetMasterCtrlLogicTime() const { return this->ctrl_t; }
|
||||
|
||||
auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_t; }
|
||||
|
||||
auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_t; }
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to run Phreeqc simulation.
|
||||
*
|
||||
* \return Vector of all accumulated Phreeqc timings.
|
||||
*/
|
||||
std::vector<double> GetWorkerPhreeqcTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to get values from the DHT.
|
||||
*
|
||||
* \return Vector of all accumulated DHT get times.
|
||||
*/
|
||||
std::vector<double> GetWorkerDHTGetTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to write values to the DHT.
|
||||
*
|
||||
* \return Vector of all accumulated DHT fill times.
|
||||
*/
|
||||
std::vector<double> GetWorkerDHTFillTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers waiting for work packages from the master.
|
||||
*
|
||||
* \return Vector of all accumulated waiting times.
|
||||
*/
|
||||
std::vector<double> GetWorkerIdleTimings() const;
|
||||
|
||||
std::vector<double> GetWorkerControlTimings() const;
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return DHT hits of all workers.
|
||||
*
|
||||
* \return Vector of all count of DHT hits.
|
||||
*/
|
||||
std::vector<uint32_t> GetWorkerDHTHits() const;
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return DHT evictions of all workers.
|
||||
*
|
||||
* \return Vector of all count of DHT evictions.
|
||||
*/
|
||||
std::vector<uint32_t> GetWorkerDHTEvictions() const;
|
||||
|
||||
/**
|
||||
* **Master only** Returns the current state of the chemical field.
|
||||
*
|
||||
* \return Reference to the chemical field.
|
||||
*/
|
||||
Field &getField() { return this->chem_field; }
|
||||
|
||||
/**
|
||||
* **Master only** Enable/disable progress bar.
|
||||
*
|
||||
* \param enabled True if print progressbar, false if not.
|
||||
*/
|
||||
void setProgressBarPrintout(bool enabled)
|
||||
{
|
||||
this->print_progessbar = enabled;
|
||||
};
|
||||
|
||||
/**
|
||||
* **Master only** Set the ai surrogate validity vector from R
|
||||
*/
|
||||
void set_ai_surrogate_validity_vector(std::vector<int> r_vector);
|
||||
|
||||
std::vector<uint32_t> GetWorkerInterpolationCalls() const;
|
||||
|
||||
std::vector<double> GetWorkerInterpolationWriteTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationReadTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationGatherTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationFunctionCallTimings() const;
|
||||
|
||||
std::vector<uint32_t> GetWorkerPHTCacheHits() const;
|
||||
|
||||
std::vector<int> ai_surrogate_validity_vector;
|
||||
|
||||
RuntimeParameters *runtime_params = nullptr;
|
||||
|
||||
struct SimulationErrorStats
|
||||
{
|
||||
std::vector<double> mape;
|
||||
std::vector<double> rrmse;
|
||||
uint32_t iteration; // iterations in simulation after rollbacks
|
||||
uint32_t rollback_count;
|
||||
|
||||
SimulationErrorStats(size_t species_count, uint32_t iter, uint32_t counter)
|
||||
: mape(species_count, 0.0),
|
||||
rrmse(species_count, 0.0),
|
||||
iteration(iter),
|
||||
rollback_count(counter){}
|
||||
};
|
||||
|
||||
std::vector<SimulationErrorStats> error_history;
|
||||
|
||||
static void 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);
|
||||
|
||||
protected:
|
||||
void initializeDHT(uint32_t size_mb,
|
||||
const NamedVector<std::uint32_t> &key_species,
|
||||
bool has_het_ids);
|
||||
void setDHTSnapshots(int type, const std::string &out_dir);
|
||||
void setDHTReadFile(const std::string &input_file);
|
||||
|
||||
void initializeInterp(std::uint32_t bucket_size, std::uint32_t size_mb,
|
||||
std::uint32_t min_entries,
|
||||
const NamedVector<std::uint32_t> &key_species);
|
||||
|
||||
enum
|
||||
{
|
||||
CHEM_FIELD_INIT,
|
||||
CHEM_DHT_ENABLE,
|
||||
CHEM_DHT_SIGNIF_VEC,
|
||||
CHEM_DHT_SNAPS,
|
||||
CHEM_DHT_READ_FILE,
|
||||
CHEM_INTERP,
|
||||
CHEM_IP_ENABLE,
|
||||
CHEM_IP_MIN_ENTRIES,
|
||||
CHEM_IP_SIGNIF_VEC,
|
||||
CHEM_WORK_LOOP,
|
||||
CHEM_PERF,
|
||||
CHEM_BREAK_MAIN_LOOP,
|
||||
CHEM_AI_BCAST_VALIDITY
|
||||
};
|
||||
|
||||
enum
|
||||
{
|
||||
LOOP_WORK,
|
||||
LOOP_END,
|
||||
LOOP_CTRL
|
||||
};
|
||||
|
||||
enum
|
||||
{
|
||||
WORKER_PHREEQC,
|
||||
WORKER_CTRL_ITER,
|
||||
WORKER_DHT_GET,
|
||||
WORKER_DHT_FILL,
|
||||
WORKER_IDLE,
|
||||
WORKER_IP_WRITE,
|
||||
WORKER_IP_READ,
|
||||
WORKER_IP_GATHER,
|
||||
WORKER_IP_FC,
|
||||
WORKER_DHT_HITS,
|
||||
WORKER_DHT_EVICTIONS,
|
||||
WORKER_PHT_CACHE_HITS,
|
||||
WORKER_IP_CALLS
|
||||
};
|
||||
|
||||
std::vector<uint32_t> interp_calls;
|
||||
std::vector<uint32_t> dht_hits;
|
||||
std::vector<uint32_t> dht_evictions;
|
||||
|
||||
struct worker_s
|
||||
{
|
||||
double phreeqc_t = 0.;
|
||||
double dht_get = 0.;
|
||||
double dht_fill = 0.;
|
||||
double idle_t = 0.;
|
||||
double ctrl_t = 0.;
|
||||
};
|
||||
|
||||
struct worker_info_s
|
||||
{
|
||||
char has_work = 0;
|
||||
double *send_addr;
|
||||
double *surrogate_addr;
|
||||
};
|
||||
|
||||
using worker_list_t = std::vector<struct worker_info_s>;
|
||||
using workpointer_t = std::vector<double>::iterator;
|
||||
|
||||
void MasterRunParallel(double dt);
|
||||
void MasterRunSequential();
|
||||
|
||||
void 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_iteration,
|
||||
const std::vector<uint32_t> &wp_sizes_vector);
|
||||
void MasterRecvPkgs(worker_list_t &w_list, int &pkg_to_recv, bool to_send,
|
||||
int &free_workers);
|
||||
|
||||
std::vector<double> MasterGatherWorkerTimings(int type) const;
|
||||
std::vector<uint32_t> MasterGatherWorkerMetrics(int type) const;
|
||||
|
||||
void WorkerProcessPkgs(struct worker_s &timings, uint32_t &iteration);
|
||||
|
||||
void WorkerDoWork(MPI_Status &probe_status, int double_count,
|
||||
struct worker_s &timings);
|
||||
void WorkerPostIter(MPI_Status &prope_status, uint32_t iteration);
|
||||
void WorkerPostSim(uint32_t iteration);
|
||||
|
||||
void WorkerWriteDHTDump(uint32_t iteration);
|
||||
void WorkerReadDHTDump(const std::string &dht_input_file);
|
||||
|
||||
void WorkerPerfToMaster(int type, const struct worker_s &timings);
|
||||
void WorkerMetricsToMaster(int type);
|
||||
|
||||
void WorkerRunWorkPackage(WorkPackage &work_package, double dSimTime,
|
||||
double dTimestep);
|
||||
|
||||
std::vector<uint32_t> CalculateWPSizesVector(uint32_t n_cells,
|
||||
uint32_t wp_size) const;
|
||||
std::vector<double> shuffleField(const std::vector<double> &in_field,
|
||||
uint32_t size_per_prop, uint32_t prop_count,
|
||||
uint32_t wp_count);
|
||||
void unshuffleField(const std::vector<double> &in_buffer,
|
||||
uint32_t size_per_prop, uint32_t prop_count,
|
||||
uint32_t wp_count, std::vector<double> &out_field);
|
||||
std::vector<std::int32_t>
|
||||
parseDHTSpeciesVec(const NamedVector<std::uint32_t> &key_species,
|
||||
const std::vector<std::string> &to_compare) const;
|
||||
|
||||
void BCastStringVec(std::vector<std::string> &io);
|
||||
|
||||
int comm_size, comm_rank;
|
||||
MPI_Comm group_comm;
|
||||
|
||||
bool is_sequential;
|
||||
bool is_master;
|
||||
|
||||
uint32_t wp_size;
|
||||
bool dht_enabled{false};
|
||||
int dht_snaps_type{DHT_SNAPS_DISABLED};
|
||||
std::string dht_file_out_dir;
|
||||
|
||||
poet::DHT_Wrapper *dht = nullptr;
|
||||
|
||||
bool dht_fill_during_rollback{false};
|
||||
bool interp_enabled{false};
|
||||
std::unique_ptr<poet::InterpolationModule> interp;
|
||||
|
||||
bool ai_surrogate_enabled{false};
|
||||
|
||||
static constexpr uint32_t BUFFER_OFFSET = 6;
|
||||
|
||||
inline void ChemBCast(void *buf, int count, MPI_Datatype datatype) const
|
||||
{
|
||||
MPI_Bcast(buf, count, datatype, 0, this->group_comm);
|
||||
}
|
||||
|
||||
inline void PropagateFunctionType(int &type) const
|
||||
{
|
||||
ChemBCast(&type, 1, MPI_INT);
|
||||
}
|
||||
double simtime = 0.;
|
||||
double idle_t = 0.;
|
||||
double seq_t = 0.;
|
||||
double send_recv_t = 0.;
|
||||
|
||||
double ctrl_t = 0.;
|
||||
double bcast_ctrl_t = 0.;
|
||||
double recv_ctrl_t = 0.;
|
||||
|
||||
std::array<double, 2> base_totals{0};
|
||||
|
||||
bool print_progessbar{false};
|
||||
|
||||
std::uint8_t file_pad{1};
|
||||
|
||||
double chem_t{0.};
|
||||
|
||||
uint32_t n_cells = 0;
|
||||
uint32_t prop_count = 0;
|
||||
ChemistryModule(uint32_t wp_size,
|
||||
const InitialList::ChemistryInit chem_params,
|
||||
MPI_Comm communicator);
|
||||
|
||||
/**
|
||||
* Deconstructor, which frees DHT data structure if used.
|
||||
*/
|
||||
~ChemistryModule();
|
||||
|
||||
void masterSetField(Field field);
|
||||
/**
|
||||
* Run the chemical simulation with parameters set.
|
||||
*/
|
||||
void simulate(double dt);
|
||||
|
||||
/**
|
||||
* Returns all known species names, including not only aqueous species, but
|
||||
* also equilibrium, exchange, surface and kinetic reactants.
|
||||
*/
|
||||
// auto GetPropNames() const { return this->prop_names; }
|
||||
|
||||
/**
|
||||
* Return the accumulated runtime in seconds for chemical simulation.
|
||||
*/
|
||||
auto GetChemistryTime() const { return this->chem_t; }
|
||||
|
||||
void setFilePadding(std::uint32_t maxiter) {
|
||||
this->file_pad =
|
||||
static_cast<std::uint8_t>(std::ceil(std::log10(maxiter + 1)));
|
||||
}
|
||||
|
||||
struct SurrogateSetup {
|
||||
std::vector<std::string> prop_names;
|
||||
std::array<double, 2> base_totals;
|
||||
bool has_het_ids;
|
||||
|
||||
Field chem_field;
|
||||
bool dht_enabled;
|
||||
std::uint32_t dht_size_mb;
|
||||
int dht_snaps;
|
||||
std::string dht_out_dir;
|
||||
|
||||
const InitialList::ChemistryInit params;
|
||||
|
||||
std::unique_ptr<PhreeqcRunner> pqc_runner;
|
||||
|
||||
std::vector<double> sur_shuffled;
|
||||
bool interp_enabled;
|
||||
std::uint32_t interp_bucket_size;
|
||||
std::uint32_t interp_size_mb;
|
||||
std::uint32_t interp_min_entries;
|
||||
bool ai_surrogate_enabled;
|
||||
};
|
||||
|
||||
void masterEnableSurrogates(const SurrogateSetup &setup) {
|
||||
// FIXME: This is a hack to get the prop_names and prop_count from the setup
|
||||
this->prop_names = setup.prop_names;
|
||||
this->prop_count = setup.prop_names.size();
|
||||
|
||||
this->dht_enabled = setup.dht_enabled;
|
||||
this->interp_enabled = setup.interp_enabled;
|
||||
this->ai_surrogate_enabled = setup.ai_surrogate_enabled;
|
||||
|
||||
this->base_totals = setup.base_totals;
|
||||
|
||||
if (this->dht_enabled || this->interp_enabled) {
|
||||
this->initializeDHT(setup.dht_size_mb, this->params.dht_species,
|
||||
setup.has_het_ids);
|
||||
|
||||
if (setup.dht_snaps != DHT_SNAPS_DISABLED) {
|
||||
this->setDHTSnapshots(setup.dht_snaps, setup.dht_out_dir);
|
||||
}
|
||||
}
|
||||
|
||||
if (this->interp_enabled) {
|
||||
this->initializeInterp(setup.interp_bucket_size, setup.interp_size_mb,
|
||||
setup.interp_min_entries,
|
||||
this->params.interp_species);
|
||||
}
|
||||
}
|
||||
|
||||
/**
|
||||
* Intended to alias input parameters for grid initialization with a single
|
||||
* value per species.
|
||||
*/
|
||||
using SingleCMap = std::unordered_map<std::string, double>;
|
||||
|
||||
/**
|
||||
* Intended to alias input parameters for grid initialization with mutlitple
|
||||
* values per species.
|
||||
*/
|
||||
using VectorCMap = std::unordered_map<std::string, std::vector<double>>;
|
||||
|
||||
/**
|
||||
* Enumerating DHT file options
|
||||
*/
|
||||
enum {
|
||||
DHT_SNAPS_DISABLED = 0, //!< disabled file output
|
||||
DHT_SNAPS_SIMEND, //!< only output of snapshot after simulation
|
||||
DHT_SNAPS_ITEREND //!< output snapshots after each iteration
|
||||
};
|
||||
|
||||
/**
|
||||
* **Only called by workers!** Start the worker listening loop.
|
||||
*/
|
||||
void WorkerLoop();
|
||||
|
||||
/**
|
||||
* **Called by master** Advise the workers to break the loop.
|
||||
*/
|
||||
void MasterLoopBreak();
|
||||
|
||||
/**
|
||||
* **Master only** Return count of grid cells.
|
||||
*/
|
||||
auto GetNCells() const { return this->n_cells; }
|
||||
/**
|
||||
* **Master only** Return work package size.
|
||||
*/
|
||||
auto GetWPSize() const { return this->wp_size; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent waiting for any
|
||||
* free worker.
|
||||
*/
|
||||
auto GetMasterIdleTime() const { return this->idle_t; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent in sequential
|
||||
* part of the simulation, including times for shuffling/unshuffling field
|
||||
* etc.
|
||||
*/
|
||||
auto GetMasterSequentialTime() const { return this->seq_t; }
|
||||
/**
|
||||
* **Master only** Return the time in seconds the master spent in the
|
||||
* send/receive loop.
|
||||
*/
|
||||
auto GetMasterLoopTime() const { return this->send_recv_t; }
|
||||
|
||||
auto GetMasterCtrlLogicTime() const { return this->ctrl_t; }
|
||||
|
||||
auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_t; }
|
||||
|
||||
auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_t; }
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to run Phreeqc simulation.
|
||||
*
|
||||
* \return Vector of all accumulated Phreeqc timings.
|
||||
*/
|
||||
std::vector<double> GetWorkerPhreeqcTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to get values from the DHT.
|
||||
*
|
||||
* \return Vector of all accumulated DHT get times.
|
||||
*/
|
||||
std::vector<double> GetWorkerDHTGetTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers to write values to the DHT.
|
||||
*
|
||||
* \return Vector of all accumulated DHT fill times.
|
||||
*/
|
||||
std::vector<double> GetWorkerDHTFillTimings() const;
|
||||
/**
|
||||
* **Master only** Collect and return all accumulated timings recorded by
|
||||
* workers waiting for work packages from the master.
|
||||
*
|
||||
* \return Vector of all accumulated waiting times.
|
||||
*/
|
||||
std::vector<double> GetWorkerIdleTimings() const;
|
||||
|
||||
std::vector<double> GetWorkerControlTimings() const;
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return DHT hits of all workers.
|
||||
*
|
||||
* \return Vector of all count of DHT hits.
|
||||
*/
|
||||
std::vector<uint32_t> GetWorkerDHTHits() const;
|
||||
|
||||
/**
|
||||
* **Master only** Collect and return DHT evictions of all workers.
|
||||
*
|
||||
* \return Vector of all count of DHT evictions.
|
||||
*/
|
||||
std::vector<uint32_t> GetWorkerDHTEvictions() const;
|
||||
|
||||
/**
|
||||
* **Master only** Returns the current state of the chemical field.
|
||||
*
|
||||
* \return Reference to the chemical field.
|
||||
*/
|
||||
Field &getField() { return this->chem_field; }
|
||||
|
||||
/**
|
||||
* **Master only** Enable/disable progress bar.
|
||||
*
|
||||
* \param enabled True if print progressbar, false if not.
|
||||
*/
|
||||
void setProgressBarPrintout(bool enabled) {
|
||||
this->print_progessbar = enabled;
|
||||
};
|
||||
|
||||
/**
|
||||
* **Master only** Set the ai surrogate validity vector from R
|
||||
*/
|
||||
void set_ai_surrogate_validity_vector(std::vector<int> r_vector);
|
||||
|
||||
std::vector<uint32_t> GetWorkerInterpolationCalls() const;
|
||||
|
||||
std::vector<double> GetWorkerInterpolationWriteTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationReadTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationGatherTimings() const;
|
||||
std::vector<double> GetWorkerInterpolationFunctionCallTimings() const;
|
||||
|
||||
std::vector<uint32_t> GetWorkerPHTCacheHits() const;
|
||||
|
||||
std::vector<int> ai_surrogate_validity_vector;
|
||||
|
||||
protected:
|
||||
void initializeDHT(uint32_t size_mb,
|
||||
const NamedVector<std::uint32_t> &key_species,
|
||||
bool has_het_ids);
|
||||
void setDHTSnapshots(int type, const std::string &out_dir);
|
||||
void setDHTReadFile(const std::string &input_file);
|
||||
|
||||
void initializeInterp(std::uint32_t bucket_size, std::uint32_t size_mb,
|
||||
std::uint32_t min_entries,
|
||||
const NamedVector<std::uint32_t> &key_species);
|
||||
|
||||
enum {
|
||||
CHEM_FIELD_INIT,
|
||||
CHEM_DHT_ENABLE,
|
||||
CHEM_DHT_SIGNIF_VEC,
|
||||
CHEM_DHT_SNAPS,
|
||||
CHEM_DHT_READ_FILE,
|
||||
CHEM_IP, // Control Flag
|
||||
CHEM_IP_ENABLE,
|
||||
CHEM_IP_MIN_ENTRIES,
|
||||
CHEM_IP_SIGNIF_VEC,
|
||||
CHEM_WORK_LOOP,
|
||||
CHEM_PERF,
|
||||
CHEM_BREAK_MAIN_LOOP,
|
||||
CHEM_AI_BCAST_VALIDITY
|
||||
};
|
||||
|
||||
enum { LOOP_WORK, LOOP_END, LOOP_CTRL };
|
||||
|
||||
enum {
|
||||
WORKER_PHREEQC,
|
||||
WORKER_CTRL_ITER,
|
||||
WORKER_DHT_GET,
|
||||
WORKER_DHT_FILL,
|
||||
WORKER_IDLE,
|
||||
WORKER_IP_WRITE,
|
||||
WORKER_IP_READ,
|
||||
WORKER_IP_GATHER,
|
||||
WORKER_IP_FC,
|
||||
WORKER_DHT_HITS,
|
||||
WORKER_DHT_EVICTIONS,
|
||||
WORKER_PHT_CACHE_HITS,
|
||||
WORKER_IP_CALLS
|
||||
};
|
||||
|
||||
std::vector<uint32_t> interp_calls;
|
||||
std::vector<uint32_t> dht_hits;
|
||||
std::vector<uint32_t> dht_evictions;
|
||||
|
||||
struct worker_s {
|
||||
double phreeqc_t = 0.;
|
||||
double dht_get = 0.;
|
||||
double dht_fill = 0.;
|
||||
double idle_t = 0.;
|
||||
double ctrl_t = 0.;
|
||||
};
|
||||
|
||||
struct worker_info_s {
|
||||
char has_work = 0;
|
||||
double *send_addr;
|
||||
double *surrogate_addr;
|
||||
};
|
||||
|
||||
using worker_list_t = std::vector<struct worker_info_s>;
|
||||
using workpointer_t = std::vector<double>::iterator;
|
||||
|
||||
void MasterRunParallel(double dt);
|
||||
void MasterRunSequential();
|
||||
|
||||
void 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_iteration,
|
||||
const std::vector<uint32_t> &wp_sizes_vector);
|
||||
void MasterRecvPkgs(worker_list_t &w_list, int &pkg_to_recv, bool to_send,
|
||||
int &free_workers);
|
||||
|
||||
std::vector<double> MasterGatherWorkerTimings(int type) const;
|
||||
std::vector<uint32_t> MasterGatherWorkerMetrics(int type) const;
|
||||
|
||||
void WorkerProcessPkgs(struct worker_s &timings, uint32_t &iteration);
|
||||
|
||||
void WorkerDoWork(MPI_Status &probe_status, int double_count,
|
||||
struct worker_s &timings);
|
||||
void WorkerPostIter(MPI_Status &prope_status, uint32_t iteration);
|
||||
void WorkerPostSim(uint32_t iteration);
|
||||
|
||||
void WorkerWriteDHTDump(uint32_t iteration);
|
||||
void WorkerReadDHTDump(const std::string &dht_input_file);
|
||||
|
||||
void WorkerPerfToMaster(int type, const struct worker_s &timings);
|
||||
void WorkerMetricsToMaster(int type);
|
||||
|
||||
void WorkerRunWorkPackage(WorkPackage &work_package, double dSimTime,
|
||||
double dTimestep);
|
||||
|
||||
std::vector<uint32_t> CalculateWPSizesVector(uint32_t n_cells,
|
||||
uint32_t wp_size) const;
|
||||
std::vector<double> shuffleField(const std::vector<double> &in_field,
|
||||
uint32_t size_per_prop, uint32_t prop_count,
|
||||
uint32_t wp_count);
|
||||
void unshuffleField(const std::vector<double> &in_buffer,
|
||||
uint32_t size_per_prop, uint32_t prop_count,
|
||||
uint32_t wp_count, std::vector<double> &out_field);
|
||||
std::vector<std::int32_t>
|
||||
parseDHTSpeciesVec(const NamedVector<std::uint32_t> &key_species,
|
||||
const std::vector<std::string> &to_compare) const;
|
||||
|
||||
void BCastStringVec(std::vector<std::string> &io);
|
||||
|
||||
int comm_size, comm_rank;
|
||||
MPI_Comm group_comm;
|
||||
|
||||
bool is_sequential;
|
||||
bool is_master;
|
||||
|
||||
uint32_t wp_size;
|
||||
bool dht_enabled{false};
|
||||
int dht_snaps_type{DHT_SNAPS_DISABLED};
|
||||
std::string dht_file_out_dir;
|
||||
|
||||
poet::DHT_Wrapper *dht = nullptr;
|
||||
|
||||
bool dht_fill_during_rollback{false};
|
||||
bool interp_enabled{false};
|
||||
std::unique_ptr<poet::InterpolationModule> interp;
|
||||
|
||||
bool ai_surrogate_enabled{false};
|
||||
|
||||
static constexpr uint32_t BUFFER_OFFSET = 6;
|
||||
|
||||
inline void ChemBCast(void *buf, int count, MPI_Datatype datatype) const {
|
||||
MPI_Bcast(buf, count, datatype, 0, this->group_comm);
|
||||
}
|
||||
|
||||
inline void PropagateFunctionType(int &type) const {
|
||||
ChemBCast(&type, 1, MPI_INT);
|
||||
}
|
||||
double simtime = 0.;
|
||||
double idle_t = 0.;
|
||||
double seq_t = 0.;
|
||||
double send_recv_t = 0.;
|
||||
|
||||
double ctrl_t = 0.;
|
||||
double bcast_ctrl_t = 0.;
|
||||
double recv_ctrl_t = 0.;
|
||||
|
||||
std::array<double, 2> base_totals{0};
|
||||
|
||||
bool print_progessbar{false};
|
||||
|
||||
std::uint8_t file_pad{1};
|
||||
|
||||
double chem_t{0.};
|
||||
|
||||
uint32_t n_cells = 0;
|
||||
uint32_t prop_count = 0;
|
||||
std::vector<std::string> prop_names;
|
||||
|
||||
Field chem_field;
|
||||
|
||||
const InitialList::ChemistryInit params;
|
||||
|
||||
std::unique_ptr<PhreeqcRunner> pqc_runner;
|
||||
|
||||
std::unique_ptr<poet::ControlModule> ctrl_module;
|
||||
|
||||
//std::vector<double> sur_shuffled;
|
||||
};
|
||||
} // namespace poet
|
||||
|
||||
#endif // CHEMISTRYMODULE_H_
|
||||
|
||||
@ -3,7 +3,6 @@
|
||||
#include <algorithm>
|
||||
#include <cstddef>
|
||||
#include <cstdint>
|
||||
#include <iomanip>
|
||||
#include <mpi.h>
|
||||
#include <vector>
|
||||
|
||||
@ -166,39 +165,6 @@ 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) {
|
||||
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;
|
||||
|
||||
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];
|
||||
|
||||
if (ref_value == 0.0) {
|
||||
if (sur_value != 0.0) {
|
||||
err_sum += 1.0;
|
||||
sqr_err_sum += 1.0;
|
||||
}
|
||||
// Both zero: skip
|
||||
} else {
|
||||
double alpha = 1.0 - (sur_value / ref_value);
|
||||
err_sum += std::abs(alpha);
|
||||
sqr_err_sum += alpha * alpha;
|
||||
}
|
||||
}
|
||||
|
||||
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;
|
||||
}
|
||||
}
|
||||
|
||||
inline std::vector<int> shuffleVector(const std::vector<int> &in_vector,
|
||||
uint32_t size_per_prop,
|
||||
uint32_t wp_count) {
|
||||
@ -269,8 +235,8 @@ 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 +301,7 @@ 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();
|
||||
@ -461,28 +427,9 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
|
||||
|
||||
/* start time measurement of broadcasting interpolation status */
|
||||
ctrl_bcast_a = MPI_Wtime();
|
||||
|
||||
ftype = CHEM_INTERP;
|
||||
ftype = CHEM_IP;
|
||||
PropagateFunctionType(ftype);
|
||||
|
||||
int interp_flag = 0;
|
||||
int dht_fill_flag = 0;
|
||||
|
||||
if(this->runtime_params->rollback_enabled){
|
||||
this->interp_enabled = false;
|
||||
this->dht_fill_during_rollback = true;
|
||||
interp_flag = 0;
|
||||
dht_fill_flag = 1;
|
||||
}
|
||||
else {
|
||||
this->interp_enabled = true;
|
||||
this->dht_fill_during_rollback = false;
|
||||
interp_flag = 1;
|
||||
dht_fill_flag = 0;
|
||||
}
|
||||
ChemBCast(&interp_flag, 1, MPI_INT);
|
||||
ChemBCast(&dht_fill_flag, 1, MPI_INT);
|
||||
|
||||
ctrl_module->BCastControlFlags();
|
||||
/* end time measurement of broadcasting interpolation status */
|
||||
ctrl_bcast_b = MPI_Wtime();
|
||||
this->bcast_ctrl_t += ctrl_bcast_b - ctrl_bcast_a;
|
||||
@ -494,11 +441,12 @@ 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 =
|
||||
ctrl_module->control_interval_enabled ? 1 : 0;
|
||||
|
||||
if (control_logic_enabled) {
|
||||
sur_shuffled.clear();
|
||||
sur_shuffled.reserve(this->n_cells * this->prop_count);
|
||||
ctrl_module->sur_shuffled.clear();
|
||||
ctrl_module->sur_shuffled.reserve(this->n_cells * this->prop_count);
|
||||
}
|
||||
|
||||
/* start time measurement of sequential part */
|
||||
@ -511,14 +459,14 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
|
||||
shuffleField(chem_field.AsVector(), this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size());
|
||||
|
||||
this->sur_shuffled.resize(mpi_buffer.size());
|
||||
ctrl_module->sur_shuffled.resize(mpi_buffer.size());
|
||||
|
||||
/* setup local variables */
|
||||
pkg_to_send = wp_sizes_vector.size();
|
||||
pkg_to_recv = wp_sizes_vector.size();
|
||||
|
||||
workpointer_t work_pointer = mpi_buffer.begin();
|
||||
workpointer_t sur_pointer = sur_shuffled.begin();
|
||||
workpointer_t sur_pointer = ctrl_module->sur_shuffled.begin();
|
||||
worker_list_t worker_list(this->comm_size - 1);
|
||||
|
||||
free_workers = this->comm_size - 1;
|
||||
@ -552,43 +500,37 @@ 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 && !ctrl_module->rollback_enabled) {
|
||||
std::cout << "[Master] Control logic enabled for this iteration." << std::endl;
|
||||
std::vector<double> sur_unshuffled{ctrl_module->sur_shuffled};
|
||||
unshuffleField(ctrl_module->sur_shuffled, this->n_cells, this->prop_count,
|
||||
wp_sizes_vector.size(), sur_unshuffled);
|
||||
|
||||
std::vector<double> sur_unshuffled{sur_shuffled};;
|
||||
|
||||
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);
|
||||
|
||||
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;
|
||||
ctrl_module->computeSpeciesErrors(out_vec, sur_unshuffled, this->n_cells);
|
||||
}
|
||||
|
||||
/* 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();
|
||||
|
||||
@ -67,7 +67,7 @@ namespace poet
|
||||
MPI_INT, 0, this->group_comm);
|
||||
break;
|
||||
}
|
||||
case CHEM_INTERP:
|
||||
case CHEM_IP:
|
||||
{
|
||||
int interp_flag = 0;
|
||||
int dht_fill_flag = 0;
|
||||
|
||||
131
src/Control/ControlModule.cpp
Normal file
131
src/Control/ControlModule.cpp
Normal file
@ -0,0 +1,131 @@
|
||||
#include "ControlModule.hpp"
|
||||
#include "IO/Datatypes.hpp"
|
||||
#include "IO/HDF5Functions.hpp"
|
||||
#include "IO/StatsIO.hpp"
|
||||
#include <cmath>
|
||||
|
||||
bool poet::ControlModule::isControlIteration(uint32_t iter) {
|
||||
control_interval_enabled = (iter % control_interval == 0);
|
||||
if (control_interval_enabled) {
|
||||
MSG("[Control] Control interval triggered at iteration " +
|
||||
std::to_string(iter));
|
||||
}
|
||||
return control_interval_enabled;
|
||||
}
|
||||
|
||||
void poet::ControlModule::beginIteration() {
|
||||
if (rollback_enabled) {
|
||||
if (sur_disabled_counter > 0) {
|
||||
sur_disabled_counter--;
|
||||
MSG("Rollback counter: " + std::to_string(sur_disabled_counter));
|
||||
} else {
|
||||
rollback_enabled = false;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void poet::ControlModule::endIteration(uint32_t iter) {
|
||||
/* Writing a checkpointing */
|
||||
if (checkpoint_interval > 0 && iter % checkpoint_interval == 0) {
|
||||
MSG("Writing checkpoint of iteration " + std::to_string(iter));
|
||||
write_checkpoint(out_dir, "checkpoint" + std::to_string(iter) + ".hdf5",
|
||||
{.field = chem->getField(), .iteration = iter});
|
||||
}
|
||||
|
||||
/* Control Logic*/
|
||||
if (control_interval_enabled && !rollback_enabled) {
|
||||
writeStatsToCSV(error_history, species_names, out_dir,
|
||||
"stats_overview");
|
||||
|
||||
if (triggerRollbackIfExceeded(*chem, *params, iter)) {
|
||||
rollback_enabled = true;
|
||||
rollback_counter++;
|
||||
sur_disabled_counter = control_interval;
|
||||
MSG("Interpolation disabled for the next " +
|
||||
std::to_string(control_interval) + ".");
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void poet::ControlModule::BCastControlFlags() {
|
||||
int interp_flag = rollback_enabled ? 0 : 1;
|
||||
int dht_fill_flag = rollback_enabled ? 1 : 0;
|
||||
chem->ChemBCast(&interp_flag, 1, MPI_INT);
|
||||
chem->ChemBCast(&dht_fill_flag, 1, MPI_INT);
|
||||
}
|
||||
|
||||
bool poet::ControlModule::triggerRollbackIfExceeded(ChemistryModule &chem,
|
||||
RuntimeParameters ¶ms,
|
||||
uint32_t &iter) {
|
||||
|
||||
if (error_history.empty()) {
|
||||
MSG("No error history yet; skipping rollback check.");
|
||||
return false;
|
||||
}
|
||||
|
||||
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) {
|
||||
continue;
|
||||
}
|
||||
bool mape_exceeded = mape[i] > params.mape_threshold[i];
|
||||
|
||||
if (mape_exceeded) {
|
||||
uint32_t rollback_iter = ((iter - 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);
|
||||
iter = checkpoint_read.iteration;
|
||||
return true;
|
||||
}
|
||||
}
|
||||
MSG("All species are within their MAPE and RRMSE thresholds.");
|
||||
return false;
|
||||
}
|
||||
|
||||
void poet::ControlModule::computeSpeciesErrors(
|
||||
const std::vector<double> &reference_values,
|
||||
const std::vector<double> &surrogate_values, uint32_t size_per_prop) {
|
||||
|
||||
SimulationErrorStats species_error_stats(species_count, params->global_iter,
|
||||
rollback_counter);
|
||||
|
||||
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;
|
||||
|
||||
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];
|
||||
|
||||
if (ref_value == 0.0) {
|
||||
if (sur_value != 0.0) {
|
||||
err_sum += 1.0;
|
||||
sqr_err_sum += 1.0;
|
||||
}
|
||||
// Both zero: skip
|
||||
} else {
|
||||
double alpha = 1.0 - (sur_value / ref_value);
|
||||
err_sum += std::abs(alpha);
|
||||
sqr_err_sum += alpha * alpha;
|
||||
}
|
||||
}
|
||||
|
||||
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;
|
||||
}
|
||||
error_history.push_back(species_error_stats);
|
||||
}
|
||||
110
src/Control/ControlModule.hpp
Normal file
110
src/Control/ControlModule.hpp
Normal file
@ -0,0 +1,110 @@
|
||||
#ifndef CONTROLMODULE_H_
|
||||
#define CONTROLMODULE_H_
|
||||
|
||||
#include "Base/Macros.hpp"
|
||||
#include "Chemistry/ChemistryModule.hpp"
|
||||
#include "poet.hpp"
|
||||
|
||||
#include <cstdint>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
|
||||
namespace poet {
|
||||
|
||||
class ChemistryModule;
|
||||
|
||||
class ControlModule {
|
||||
|
||||
public:
|
||||
ControlModule(RuntimeParameters *run_params, ChemistryModule *chem_module)
|
||||
: params(run_params), chem(chem_module) {};
|
||||
|
||||
/* Control configuration*/
|
||||
std::vector<std::string> species_names;
|
||||
uint32_t species_count = 0;
|
||||
std::string out_dir;
|
||||
|
||||
bool rollback_enabled = false;
|
||||
bool control_interval_enabled = false;
|
||||
|
||||
std::uint32_t global_iter = 0;
|
||||
std::uint32_t sur_disabled_counter = 0;
|
||||
std::uint32_t rollback_counter = 0;
|
||||
std::uint32_t checkpoint_interval = 0;
|
||||
std::uint32_t control_interval = 0;
|
||||
|
||||
std::vector<double> mape_threshold;
|
||||
std::vector<double> rrmse_threshold;
|
||||
|
||||
double ctrl_t = 0.;
|
||||
double bcast_ctrl_t = 0.;
|
||||
double recv_ctrl_t = 0.;
|
||||
|
||||
/* Buffer for shuffled surrogate data */
|
||||
std::vector<double> sur_shuffled;
|
||||
|
||||
bool isControlIteration(uint32_t iter);
|
||||
|
||||
void beginIteration();
|
||||
|
||||
void endIteration(uint32_t iter);
|
||||
|
||||
void BCastControlFlags();
|
||||
|
||||
bool triggerRollbackIfExceeded(ChemistryModule &chem,
|
||||
RuntimeParameters ¶ms, uint32_t &iter);
|
||||
|
||||
struct SimulationErrorStats {
|
||||
std::vector<double> mape;
|
||||
std::vector<double> rrmse;
|
||||
uint32_t iteration; // iterations in simulation after rollbacks
|
||||
uint32_t rollback_count;
|
||||
|
||||
SimulationErrorStats(size_t species_count, uint32_t iter, uint32_t counter)
|
||||
: mape(species_count, 0.0), rrmse(species_count, 0.0), iteration(iter),
|
||||
rollback_count(counter) {}
|
||||
};
|
||||
|
||||
static void computeSpeciesErrors(const std::vector<double> &reference_values,
|
||||
const std::vector<double> &surrogate_values,
|
||||
uint32_t size_per_prop);
|
||||
|
||||
std::vector<SimulationErrorStats> error_history;
|
||||
|
||||
struct ControlSetup {
|
||||
std::string out_dir;
|
||||
std::uint32_t checkpoint_interval;
|
||||
std::uint32_t control_interval;
|
||||
std::uint32_t species_count;
|
||||
|
||||
std::vector<std::string> species_names;
|
||||
std::vector<double> mape_threshold;
|
||||
std::vector<double> rrmse_threshold;
|
||||
};
|
||||
|
||||
void enableControlLogic(const ControlSetup &setup) {
|
||||
out_dir = setup.out_dir;
|
||||
checkpoint_interval = setup.checkpoint_interval;
|
||||
control_interval = setup.control_interval;
|
||||
species_count = setup.species_count;
|
||||
|
||||
species_names = setup.species_names;
|
||||
mape_threshold = setup.mape_threshold;
|
||||
rrmse_threshold = setup.rrmse_threshold;
|
||||
}
|
||||
|
||||
/* Profiling getters */
|
||||
auto GetMasterCtrlLogicTime() const { return this->ctrl_t; }
|
||||
|
||||
auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_t; }
|
||||
|
||||
auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_t; }
|
||||
|
||||
private:
|
||||
RuntimeParameters *params;
|
||||
ChemistryModule *chem;
|
||||
};
|
||||
|
||||
} // namespace poet
|
||||
|
||||
#endif // CONTROLMODULE_H_
|
||||
@ -7,7 +7,7 @@
|
||||
|
||||
namespace poet
|
||||
{
|
||||
void writeStatsToCSV(const std::vector<ChemistryModule::SimulationErrorStats> &all_stats,
|
||||
void writeStatsToCSV(const std::vector<ControlModule::SimulationErrorStats> &all_stats,
|
||||
const std::vector<std::string> &species_names,
|
||||
const std::string &out_dir,
|
||||
const std::string &filename)
|
||||
|
||||
@ -1,9 +1,9 @@
|
||||
#include <string>
|
||||
#include "Chemistry/ChemistryModule.hpp"
|
||||
#include "Control/ControlModule.hpp"
|
||||
|
||||
namespace poet
|
||||
{
|
||||
void writeStatsToCSV(const std::vector<ChemistryModule::SimulationErrorStats> &all_stats,
|
||||
void writeStatsToCSV(const std::vector<ControlModule::SimulationErrorStats> &all_stats,
|
||||
const std::vector<std::string> &species_names,
|
||||
const std::string &out_dir,
|
||||
const std::string &filename);
|
||||
|
||||
227
src/poet.cpp
227
src/poet.cpp
@ -25,10 +25,8 @@
|
||||
#include "Base/RInsidePOET.hpp"
|
||||
#include "CLI/CLI.hpp"
|
||||
#include "Chemistry/ChemistryModule.hpp"
|
||||
#include "Control/ControlManager.hpp"
|
||||
#include "DataStructures/Field.hpp"
|
||||
#include "IO/Datatypes.hpp"
|
||||
#include "IO/HDF5Functions.hpp"
|
||||
#include "IO/StatsIO.hpp"
|
||||
#include "Init/InitialList.hpp"
|
||||
#include "Transport/DiffusionModule.hpp"
|
||||
|
||||
@ -68,8 +66,7 @@ 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 +89,9 @@ 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 +173,9 @@ 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 +187,14 @@ 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 +208,7 @@ 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 +236,7 @@ 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 +253,11 @@ 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"));
|
||||
params.rrmse_threshold = Rcpp::as<std::vector<double>>(
|
||||
global_rt_setup->operator[]("rrmse_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 +284,15 @@ 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();
|
||||
|
||||
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
|
||||
}
|
||||
}
|
||||
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, ControlModule &control) {
|
||||
|
||||
/* 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());
|
||||
@ -359,20 +302,24 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
double dSimTime{0};
|
||||
double chkTime = 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;
|
||||
}
|
||||
}
|
||||
*/
|
||||
control.beginIteration(iter);
|
||||
|
||||
params.global_iter = iter;
|
||||
params.control_interval_enabled = (iter % params.control_interval == 0);
|
||||
// params.global_iter = iter;
|
||||
control.isControlIteration(iter);
|
||||
// params.control_interval_enabled = (iter % params.control_interval == 0);
|
||||
|
||||
double start_t = MPI_Wtime();
|
||||
|
||||
@ -389,13 +336,12 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
/* run transport */
|
||||
diffusion.simulate(dt);
|
||||
|
||||
chem.runtime_params = ¶ms;
|
||||
// chem.runtime_params = ¶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 +392,7 @@ 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());
|
||||
@ -487,25 +432,32 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
std::to_string(maxiter));
|
||||
|
||||
double chk_start = MPI_Wtime();
|
||||
control.endIteration(iter)
|
||||
/*
|
||||
if (iter % params.checkpoint_interval == 0) {
|
||||
MSG("Writing checkpoint of iteration " + std::to_string(iter));
|
||||
write_checkpoint(params.out_dir,
|
||||
"checkpoint" + std::to_string(iter) + ".hdf5",
|
||||
{.field = chem.getField(), .iteration = iter});
|
||||
}
|
||||
|
||||
if(iter % params.checkpoint_interval == 0){
|
||||
MSG("Writing checkpoint of iteration " + std::to_string(iter));
|
||||
write_checkpoint(params.out_dir, "checkpoint" + std::to_string(iter) + ".hdf5",
|
||||
{.field = chem.getField(), .iteration = iter});
|
||||
}
|
||||
|
||||
if (params.control_interval_enabled && !params.rollback_enabled)
|
||||
{
|
||||
writeStatsToCSV(chem.error_history, chem.getField().GetProps(), params.out_dir,"stats_overview");
|
||||
if (params.control_interval_enabled && !params.rollback_enabled) {
|
||||
writeStatsToCSV(chem.error_history, chem.getField().GetProps(),
|
||||
params.out_dir, "stats_overview");
|
||||
|
||||
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) + ".");
|
||||
}
|
||||
}
|
||||
double chk_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) + ".");
|
||||
}
|
||||
}
|
||||
|
||||
*/
|
||||
|
||||
double chk_end = MPI_Wtime();
|
||||
chkTime += chk_end - chk_start;
|
||||
|
||||
// MSG();
|
||||
@ -529,10 +481,10 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||
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 +492,7 @@ 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 +512,13 @@ 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 +528,11 @@ 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 +547,7 @@ 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 +560,7 @@ 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 +568,7 @@ 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 +583,7 @@ 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 +591,7 @@ 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 +608,7 @@ 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 +619,7 @@ 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 +627,7 @@ 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;
|
||||
}
|
||||
@ -713,6 +652,7 @@ int main(int argc, char *argv[])
|
||||
|
||||
ChemistryModule chemistry(run_params.work_package_size,
|
||||
init_list.getChemistryInit(), MPI_COMM_WORLD);
|
||||
ControlModule control(&run_params, &chemistry);
|
||||
|
||||
const ChemistryModule::SurrogateSetup surr_setup = {
|
||||
getSpeciesNames(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
|
||||
@ -730,12 +670,21 @@ int main(int argc, char *argv[])
|
||||
|
||||
chemistry.masterEnableSurrogates(surr_setup);
|
||||
|
||||
if (MY_RANK > 0)
|
||||
{
|
||||
const ControlModule::ControlSetup ctrl_setup = {
|
||||
run_params.out_dir, // added
|
||||
run_params.checkpoint_interval,
|
||||
run_params.control_interval,
|
||||
run_params.species_count,
|
||||
run_params.species_names,
|
||||
run_params.mape_threshold,
|
||||
run_params.rrmse_threshold};
|
||||
|
||||
control.enableControlLogic(ctrl_setup);
|
||||
|
||||
|
||||
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 +698,7 @@ 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 +747,7 @@ int main(int argc, char *argv[])
|
||||
|
||||
MPI_Finalize();
|
||||
|
||||
if (MY_RANK == 0)
|
||||
{
|
||||
if (MY_RANK == 0) {
|
||||
MSG("done, bye!");
|
||||
}
|
||||
|
||||
|
||||
@ -38,8 +38,7 @@ static const inline std::string ai_surrogate_r_library =
|
||||
R"(@R_AI_SURROGATE_LIB@)";
|
||||
static const inline std::string r_runtime_parameters = "mysetup";
|
||||
|
||||
struct RuntimeParameters
|
||||
{
|
||||
struct RuntimeParameters {
|
||||
std::string out_dir;
|
||||
std::vector<double> timesteps;
|
||||
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user