From f26ff9452534c5294b173fe4daa35e208adf787b Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 22 Oct 2010 22:30:24 +0000 Subject: [PATCH] Changed NaCl_equil printouts due to rebaseline. Fixed Makefile error --- .../VCSnonideal/NaCl_equil/good_dout.txt | 584 +++++++++--------- .../VCSnonideal/NaCl_equil/good_out.txt | 30 +- .../min_python/minDiamond/Makefile.in | 4 + 3 files changed, 311 insertions(+), 307 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 5b996bb1a..6499cd319 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -206,22 +206,22 @@ VCS CALCULATION METHOD USER ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol - SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type + SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type - O H C N Na Cl cn Fe E Si Ca SI(I) - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num + O H C N Na Cl cn_N Fe E Si Ca PhaseID + NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num + CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num --- Subroutine vcs_dfe called for all species ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -284,12 +284,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.000e+00 + --- air 2 NA 4.000e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -416,12 +416,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.000e+00 + --- air 2 NA 4.000e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -544,12 +544,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.000e+00 + --- air 2 NA 4.000e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -621,12 +621,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.960e+00 - --- air 2 NA 4.040e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.960e+00 + --- air 2 NA 4.040e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -695,12 +695,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.913e+00 - --- air 2 NA 4.087e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.913e+00 + --- air 2 NA 4.087e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -771,12 +771,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.878e+00 - --- air 2 NA 4.122e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.878e+00 + --- air 2 NA 4.122e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -846,12 +846,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.870e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.870e+00 + --- air 2 NA 4.130e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -920,12 +920,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -972,7 +972,7 @@ VCS CALCULATION METHOD --- OH 9.579955E-19 2.672075E-17 -1.343949E+02 -1.310666E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 1.128556E-17 2.315351E-16 -3.563207E+01 -3.261086E+01 -3.903212E+01 -3.298970E+01 - --- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.211653E-12 + --- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.225864E-12 --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054692E-03 -2.054772E-03 --- Cl- 1 1.491328E-16 5.351979E-15 -1.072648E+02 -1.036844E+02 -6.977469E+01 -6.261392E+01 --- H2 1 4.789978E-19 1.336038E-17 -5.931825E+01 -5.598989E+01 -8.067707E+01 -7.069201E+01 @@ -994,18 +994,18 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 2.3154E-16 3.8191E-15 -3.2990E+01 | Normal calc: diag adjusted from 8.638e+15 to 8.638e+15 due to act coeff - --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- H2O 1.3064E-01 0.0000E+00 -3.2259E-12 | Skipped: superconverged DG = -3.226E-12 --- NaCl 4.0240E-32 8.2685E-35 -2.0548E-03 | Normal Calc --- Cl- 5.3520E-15 1.6755E-13 -6.2614E+01 | Normal calc: diag adjusted from 3.73694e+14 to 3.73693e+14 due to act coeff --- H2 1.3360E-17 3.1482E-16 -7.0692E+01 | Normal Calc @@ -1046,7 +1046,7 @@ VCS CALCULATION METHOD --- OH 2.672075E-17 6.563687E-16 -1.310666E+02 -1.278653E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 2.315351E-16 4.050672E-15 -3.261086E+01 -2.974896E+01 -3.298970E+01 -2.726589E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.026912E-12 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.225864E-12 -3.026912E-12 --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054772E-03 -2.054772E-03 --- Cl- 1 5.351979E-15 1.729062E-13 -1.036844E+02 -1.002091E+02 -6.261392E+01 -5.566336E+01 --- H2 1 1.336038E-17 3.281844E-16 -5.598989E+01 -5.278861E+01 -7.069201E+01 -6.108817E+01 @@ -1070,12 +1070,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1122,8 +1122,8 @@ VCS CALCULATION METHOD --- OH 6.563687E-16 1.402182E-14 -1.278653E+02 -1.248036E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 4.050672E-15 5.927327E-14 -2.974896E+01 -2.706569E+01 -2.726589E+01 -2.189936E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.026912E-12 2.188472E-12 - --- NaCl 0 4.024024E-32 4.032301E-32 -1.745188E+02 -1.745168E+02 -2.054772E-03 -2.842171E-14 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.026912E-12 2.174261E-12 + --- NaCl 0 4.024024E-32 4.032301E-32 -1.745188E+02 -1.745168E+02 -2.054772E-03 0.000000E+00 --- Cl- 1 1.729062E-13 4.985182E-12 -1.002091E+02 -9.684768E+01 -5.566336E+01 -4.894043E+01 --- H2 1 3.281844E-16 7.010911E-15 -5.278861E+01 -4.972696E+01 -6.108817E+01 -5.190322E+01 --- O2 0 5.499996E-39 5.499996E-49 -1.141882E+02 -1.372140E+02 1.498420E+02 1.145695E+02 @@ -1145,19 +1145,19 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 5.9273E-14 6.4902E-13 -2.1899E+01 | Normal calc: diag adjusted from 3.3742e+13 to 3.3742e+13 due to act coeff - --- H2O 1.3064E-01 0.0000E+00 2.1885E-12 | Skipped: superconverged DG = 2.188E-12 - --- NaCl 4.0323E-32 0.0000E+00 -2.8422E-14 | Skipped: superconverged DG = -2.842E-14 + --- H2O 1.3064E-01 0.0000E+00 2.1743E-12 | Skipped: superconverged DG = 2.174E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 --- Cl- 4.9852E-12 1.2199E-10 -4.8940E+01 | Normal calc: diag adjusted from 4.01189e+11 to 4.01186e+11 due to act coeff --- H2 7.0109E-15 1.2130E-13 -5.1903E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 1.1457E+02 | Skipped: IC = 0 and DG >0: 1.146E+02 @@ -1197,8 +1197,8 @@ VCS CALCULATION METHOD --- OH 1.402182E-14 2.566144E-13 -1.248036E+02 -1.218967E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 5.927327E-14 7.082968E-13 -2.706569E+01 -2.458505E+01 -2.189936E+01 -1.693807E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.188472E-12 1.332978E-10 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -2.842171E-14 -1.136868E-13 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.174261E-12 1.332836E-10 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 -8.526513E-14 --- Cl- 1 4.985182E-12 1.269745E-10 -9.684768E+01 -9.361022E+01 -4.894043E+01 -4.246551E+01 --- H2 1 7.010911E-15 1.283072E-13 -4.972696E+01 -4.682000E+01 -5.190322E+01 -4.318234E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.145695E+02 1.029417E+02 @@ -1219,19 +1219,19 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 7.0830E-13 5.9986E-12 -1.6938E+01 | Normal calc: diag adjusted from 2.82368e+12 to 2.82367e+12 due to act coeff - --- H2O 1.3064E-01 -1.7982E-11 1.3330E-10 | Normal Calc - --- NaCl 4.0323E-32 0.0000E+00 -1.1369E-13 | Skipped: superconverged DG = -1.137E-13 + --- H2O 1.3064E-01 -1.7981E-11 1.3328E-10 | Normal Calc + --- NaCl 4.0323E-32 0.0000E+00 -8.5265E-14 | Skipped: superconverged DG = -8.527E-14 --- Cl- 1.2697E-10 2.6961E-09 -4.2466E+01 | Normal calc: diag adjusted from 1.57512e+10 to 1.57506e+10 due to act coeff --- H2 1.2831E-13 1.8469E-12 -4.3182E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 1.0294E+02 | Skipped: IC = 0 and DG >0: 1.029E+02 @@ -1239,14 +1239,14 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 7.0830E-13 6.7069E-12 5.9986E-12 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-1.7982E-11 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-1.7981E-11 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered --- Cl- 1 1.2697E-10 2.8231E-09 2.6961E-09 | Normal Major Calc --- H2 1 1.2831E-13 1.9752E-12 1.8469E-12 | Normal Major Calc --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered --- NaCl(S) c 5.0000E+00 5.0000E+00-2.6961E-09 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 8.2901E-12 | + --- H2O(L) c 1.8694E+00 1.8694E+00 8.2882E-12 | --- Na+ c 1.2697E-10 2.8231E-09 2.6961E-09 | --- OH- c 7.0830E-13 6.7069E-12 5.9986E-12 | --- OH c 2.5661E-13 3.9504E-12 3.6937E-12 | @@ -1271,8 +1271,8 @@ VCS CALCULATION METHOD --- OH 2.566144E-13 3.950352E-12 -1.218967E+02 -1.191627E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 7.082968E-13 6.706888E-12 -2.458505E+01 -2.233729E+01 -1.693807E+01 -1.244255E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.332978E-10 2.889266E-09 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -1.136868E-13 2.899014E-12 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.332836E-10 2.889266E-09 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -8.526513E-14 2.927436E-12 --- Cl- 1 1.269745E-10 2.823091E-09 -9.361022E+01 -9.050889E+01 -4.246551E+01 -3.626285E+01 --- H2 1 1.283072E-13 1.975176E-12 -4.682000E+01 -4.408602E+01 -4.318234E+01 -3.498039E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.029417E+02 9.200573E+01 @@ -1293,19 +1293,19 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 6.7069E-12 4.1725E-11 -1.2443E+01 | Normal calc: diag adjusted from 2.98201e+11 to 2.98201e+11 due to act coeff - --- H2O 1.3064E-01 -3.8977E-10 2.8893E-09 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 2.8990E-12 | Skipped: superconverged DG = 2.899E-12 + --- H2O 1.3064E-01 -3.8977E-10 2.8893E-09 | Normal Calc + --- NaCl 4.0323E-32 0.0000E+00 2.9274E-12 | Skipped: superconverged DG = 2.927E-12 --- Cl- 2.8231E-09 5.1195E-08 -3.6263E+01 | Normal calc: diag adjusted from 7.08443e+08 to 7.08323e+08 due to act coeff --- H2 1.9752E-12 2.3031E-11 -3.4980E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 9.2006E+01 | Skipped: IC = 0 and DG >0: 9.201E+01 @@ -1345,8 +1345,8 @@ VCS CALCULATION METHOD --- OH 3.950352E-12 5.001197E-11 -1.191627E+02 -1.166242E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 6.706888E-12 4.843231E-11 -2.233729E+01 -2.036140E+01 -1.244255E+01 -8.490778E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.889266E-09 5.477268E-08 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.899014E-12 8.051870E-11 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.889266E-09 5.477270E-08 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.927436E-12 8.054712E-11 --- Cl- 1 2.823091E-09 5.401842E-08 -9.050889E+01 -8.755854E+01 -3.626285E+01 -3.036215E+01 --- H2 1 1.975176E-12 2.500598E-11 -4.408602E+01 -4.154756E+01 -3.498039E+01 -2.736502E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 9.200573E+01 8.185190E+01 @@ -1369,19 +1369,19 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 4.8432E-11 2.0561E-10 -8.4908E+00 | Normal calc: diag adjusted from 4.12947e+10 to 4.12947e+10 due to act coeff --- H2O 1.3064E-01 -7.3891E-09 5.4773E-08 | Normal Calc - --- NaCl 4.0323E-32 0.0000E+00 8.0519E-11 | Skipped: superconverged DG = 8.052E-11 + --- NaCl 4.0323E-32 0.0000E+00 8.0547E-11 | Skipped: superconverged DG = 8.055E-11 --- Cl- 5.4018E-08 8.2067E-07 -3.0362E+01 | Normal calc: diag adjusted from 3.70244e+07 to 3.6997e+07 due to act coeff --- H2 2.5006E-11 2.2810E-10 -2.7365E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 8.1852E+01 | Skipped: IC = 0 and DG >0: 8.185E+01 @@ -1421,8 +1421,8 @@ VCS CALCULATION METHOD --- OH 5.001197E-11 5.062047E-10 -1.166242E+02 -1.143096E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 4.843231E-11 2.540464E-10 -2.036140E+01 -1.870850E+01 -8.490778E+00 -5.184988E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 5.477268E-08 8.762514E-07 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 8.051870E-11 1.703711E-09 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 5.477270E-08 8.762514E-07 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 8.054712E-11 1.703739E-09 --- Cl- 1 5.401842E-08 8.746840E-07 -8.755854E+01 -8.477846E+01 -3.036215E+01 -2.480199E+01 --- H2 1 2.500598E-11 2.531024E-10 -4.154756E+01 -3.923288E+01 -2.736502E+01 -2.042098E+01 --- O2 0 5.499996E-49 5.500000E-59 -1.372140E+02 -1.602399E+02 8.185190E+01 4.956734E+01 @@ -1444,12 +1444,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1497,7 +1497,7 @@ VCS CALCULATION METHOD --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 2.540464E-10 9.126609E-10 -1.870850E+01 -1.744499E+01 -5.184988E+00 -2.658091E+00 --- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 8.762514E-07 1.155212E-05 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.703711E-09 2.907026E-08 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.703739E-09 2.907029E-08 --- Cl- 1 8.746840E-07 1.175373E-05 -8.477846E+01 -8.219584E+01 -2.480199E+01 -1.963675E+01 --- H2 1 2.531024E-10 1.975968E-09 -3.923288E+01 -3.717786E+01 -2.042098E+01 -1.425589E+01 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.956734E+01 4.134723E+01 @@ -1518,12 +1518,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.869e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1555,7 +1555,7 @@ VCS CALCULATION METHOD --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474310E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123265632836E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123265632837E+03 --- subroutine FORCE: Beginning Slope = -0.00229013 --- subroutine FORCE: End Slope = -0.00174304 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1571,7 +1571,7 @@ VCS CALCULATION METHOD --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 9.126609E-10 2.125630E-09 -1.744499E+01 -1.664373E+01 -2.658091E+00 -1.056949E+00 --- H2O 1 1.306374E-01 1.306359E-01 -1.237155E+02 -1.237155E+02 1.155212E-05 1.219229E-04 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.907026E-08 3.995352E-07 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.907029E-08 3.995353E-07 --- Cl- 1 1.175373E-05 1.283713E-04 -8.219584E+01 -7.985041E+01 -1.963675E+01 -1.494589E+01 --- H2 1 1.975968E-09 1.136570E-08 -3.717786E+01 -3.542832E+01 -1.425589E+01 -9.007025E+00 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.134723E+01 3.434882E+01 @@ -1583,7 +1583,7 @@ VCS CALCULATION METHOD --- NaCl(S) = 4.9998716E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474310E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123265632836E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123265632837E+03 --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1592,12 +1592,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 16, Iterations since last evaluation of optimal basis = 14 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.870e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.870e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 5.000e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1628,8 +1628,8 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632836E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123386178417E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632837E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123386178418E+03 --- subroutine FORCE: Beginning Slope = -0.0147915 --- subroutine FORCE: End Slope = -0.0107105 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1645,7 +1645,7 @@ VCS CALCULATION METHOD --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 --- H+ 1 2.125630E-09 3.248971E-09 -1.664373E+01 -1.631279E+01 -1.056949E+00 -4.063358E-01 --- H2O 1 1.306359E-01 1.306194E-01 -1.237155E+02 -1.237156E+02 1.219229E-04 1.002074E-03 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.995352E-07 4.356599E-06 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.995353E-07 4.356599E-06 --- Cl- 1 1.283713E-04 1.118018E-03 -7.985041E+01 -7.778867E+01 -1.494589E+01 -1.082240E+01 --- H2 1 1.136570E-08 4.548942E-08 -3.542832E+01 -3.404144E+01 -9.007025E+00 -4.844370E+00 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 3.434882E+01 2.879929E+01 @@ -1656,8 +1656,8 @@ VCS CALCULATION METHOD --- air = 4.1306196E+00 --- NaCl(S) = 4.9988820E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632836E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123386178417E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632837E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123386178418E+03 --- Increment counter increased, step is accepted: 17 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1668,12 +1668,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.872e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 4.999e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.872e+00 + --- air 2 NA 4.131e+00 + --- NaCl(S) 2 NA 4.999e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1704,7 +1704,7 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178417E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178418E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123938322437E+03 --- subroutine FORCE: Beginning Slope = -0.0701224 --- subroutine FORCE: End Slope = -0.0472713 @@ -1732,7 +1732,7 @@ VCS CALCULATION METHOD --- air = 4.1304846E+00 --- NaCl(S) = 4.9924027E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178417E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178418E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2123938322437E+03 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed @@ -1743,12 +1743,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 18, Iterations since last evaluation of optimal basis = 16 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.885e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 4.992e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.885e+00 + --- air 2 NA 4.130e+00 + --- NaCl(S) 2 NA 4.992e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1780,7 +1780,7 @@ VCS CALCULATION METHOD --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123938322437E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2125582635496E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2125582635489E+03 --- subroutine FORCE: Beginning Slope = -0.221211 --- subroutine FORCE: End Slope = -0.129981 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1808,7 +1808,7 @@ VCS CALCULATION METHOD --- NaCl(S) = 4.9620821E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2123938322437E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2125582635496E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2125582635489E+03 --- Increment counter increased, step is accepted: 19 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1817,12 +1817,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.946e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 4.962e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 1.946e+00 + --- air 2 NA 4.130e+00 + --- NaCl(S) 2 NA 4.962e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1853,8 +1853,8 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2125582635496E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127905822680E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2125582635489E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127905822678E+03 --- subroutine FORCE: Beginning Slope = -0.352682 --- subroutine FORCE: End Slope = -0.141262 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1881,8 +1881,8 @@ VCS CALCULATION METHOD --- air = 4.1255402E+00 --- NaCl(S) = 4.8798249E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2125582635496E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127905822680E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2125582635489E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127905822678E+03 --- Increment counter increased, step is accepted: 20 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1891,12 +1891,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 20, Iterations since last evaluation of optimal basis = 18 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.115e+00 - --- air 2 NA 4.126e+00 - --- NaCl(S) 2 NA 4.880e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.115e+00 + --- air 2 NA 4.126e+00 + --- NaCl(S) 2 NA 4.880e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -1927,8 +1927,8 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822680E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128646676327E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822678E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128646676326E+03 --- subroutine FORCE: Beginning Slope = -0.133331 --- subroutine FORCE: End Slope = -0.0193693 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1946,7 +1946,7 @@ VCS CALCULATION METHOD --- H2O 1 1.255396E-01 1.126909E-01 -1.237541E+02 -1.238589E+02 1.004058E-01 1.193288E-01 --- NaCl 0 4.032284E-32 4.032284E-32 -1.745156E+02 -1.745124E+02 1.230431E-03 4.349718E-03 --- Cl- 1 1.201751E-01 1.972869E-01 -7.323363E+01 -7.249312E+01 -1.712334E+00 -2.313017E-01 - --- H2 1 2.213541E-07 2.079361E-07 -3.245792E+01 -3.251734E+01 1.818533E-01 2.511647E-01 + --- H2 1 2.213541E-07 2.079361E-07 -3.245792E+01 -3.251734E+01 1.818533E-01 2.511646E-01 --- O2 0 5.499999E-69 5.499999E-69 -1.832645E+02 -1.832614E+02 -8.350718E-01 -8.418503E-01 --- Norms of Delta G(): 8.415159E-01 4.705939E-01 --- Phase_Name KMoles(after update) @@ -1955,8 +1955,8 @@ VCS CALCULATION METHOD --- air = 4.1126915E+00 --- NaCl(S) = 4.8027131E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822680E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128646676327E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822678E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128646676326E+03 --- Increment counter increased, step is accepted: 21 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1967,12 +1967,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.282e+00 - --- air 2 NA 4.113e+00 - --- NaCl(S) 2 NA 4.803e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.282e+00 + --- air 2 NA 4.113e+00 + --- NaCl(S) 2 NA 4.803e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2003,7 +2003,7 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676327E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676326E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673025651E+03 --- subroutine FORCE: Beginning Slope = -0.00465137 --- subroutine FORCE: End Slope = -0.000598004 @@ -2018,11 +2018,11 @@ VCS CALCULATION METHOD --- OH- 2.817521E-09 1.832197E-09 -1.084016E+02 -1.088342E+02 --- OH 4.158722E-07 3.810548E-07 -1.075940E+02 -1.076782E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082278E+02 -5.082245E+02 - --- H+ 1 2.817521E-09 1.832197E-09 -1.487722E+01 -1.519494E+01 6.994265E-01 -2.906329E-02 + --- H+ 1 2.817521E-09 1.832197E-09 -1.487722E+01 -1.519494E+01 6.994265E-01 -2.906328E-02 --- H2O 1 1.126909E-01 9.916639E-02 -1.238589E+02 -1.239835E+02 1.193288E-01 1.660229E-02 --- NaCl 0 4.032284E-32 4.014783E-32 -1.745124E+02 -1.745135E+02 4.349718E-03 3.293917E-03 --- Cl- 1 1.972869E-01 2.104191E-01 -7.249312E+01 -7.239168E+01 -2.313017E-01 -2.843889E-02 - --- H2 1 2.079361E-07 1.905274E-07 -3.251734E+01 -3.260148E+01 2.511647E-01 4.239981E-02 + --- H2 1 2.079361E-07 1.905274E-07 -3.251734E+01 -3.260148E+01 2.511646E-01 4.239982E-02 --- O2 0 5.499999E-69 1.276361E-68 -1.832614E+02 -1.824162E+02 -8.418503E-01 2.961998E-01 --- Norms of Delta G(): 4.705939E-01 1.234720E-01 --- Phase_Name KMoles(after update) @@ -2031,7 +2031,7 @@ VCS CALCULATION METHOD --- air = 4.0991670E+00 --- NaCl(S) = 4.7895809E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676327E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676326E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673025651E+03 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed @@ -2042,12 +2042,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 22, Iterations since last evaluation of optimal basis = 20 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.322e+00 - --- air 2 NA 4.099e+00 - --- NaCl(S) 2 NA 4.790e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.322e+00 + --- air 2 NA 4.099e+00 + --- NaCl(S) 2 NA 4.790e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2093,11 +2093,11 @@ VCS CALCULATION METHOD --- OH- 1.832197E-09 1.858822E-09 -1.088342E+02 -1.088200E+02 --- OH 3.810548E-07 3.756692E-07 -1.076782E+02 -1.076920E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082245E+02 -5.082241E+02 - --- H+ 1 1.832197E-09 1.858822E-09 -1.519494E+01 -1.516629E+01 -2.906329E-02 1.659943E-02 + --- H+ 1 1.832197E-09 1.858822E-09 -1.519494E+01 -1.516629E+01 -2.906328E-02 1.659943E-02 --- H2O 1 9.916639E-02 9.751445E-02 -1.239835E+02 -1.239999E+02 1.660229E-02 3.012001E-03 --- NaCl 0 4.014783E-32 4.014783E-32 -1.745135E+02 -1.745131E+02 3.293917E-03 3.696994E-03 --- Cl- 1 2.104191E-01 2.120780E-01 -7.239168E+01 -7.237906E+01 -2.843889E-02 -3.186461E-03 - --- H2 1 1.905274E-07 1.878346E-07 -3.260148E+01 -3.261531E+01 4.239981E-02 6.517138E-03 + --- H2 1 1.905274E-07 1.878346E-07 -3.260148E+01 -3.261531E+01 4.239982E-02 6.517138E-03 --- O2 0 1.276361E-68 1.276361E-68 -1.824162E+02 -1.824158E+02 2.961998E-01 3.463166E-01 --- Norms of Delta G(): 1.234720E-01 1.415898E-01 --- Phase_Name KMoles(after update) @@ -2116,12 +2116,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 23, Iterations since last evaluation of optimal basis = 21 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.098e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.098e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2168,10 +2168,10 @@ VCS CALCULATION METHOD --- OH 3.756692E-07 3.748531E-07 -1.076920E+02 -1.076941E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082241E+02 -5.082240E+02 --- H+ 1 1.858822E-09 1.843394E-09 -1.516629E+01 -1.517321E+01 1.659943E-02 1.552390E-03 - --- H2O 1 9.751445E-02 9.721983E-02 -1.239999E+02 -1.240028E+02 3.012001E-03 3.506627E-04 + --- H2O 1 9.751445E-02 9.721983E-02 -1.239999E+02 -1.240028E+02 3.012001E-03 3.506628E-04 --- NaCl 0 4.014783E-32 4.014783E-32 -1.745131E+02 -1.745130E+02 3.696994E-03 3.768900E-03 --- Cl- 1 2.120780E-01 2.122644E-01 -7.237906E+01 -7.237775E+01 -3.186461E-03 -5.619620E-04 - --- H2 1 1.878346E-07 1.874266E-07 -3.261531E+01 -3.261741E+01 6.517138E-03 7.939681E-04 + --- H2 1 1.878346E-07 1.874266E-07 -3.261531E+01 -3.261741E+01 6.517138E-03 7.939682E-04 --- O2 0 1.276361E-68 1.276361E-68 -1.824158E+02 -1.824158E+02 3.463166E-01 3.542145E-01 --- Norms of Delta G(): 1.415898E-01 1.446177E-01 --- Phase_Name KMoles(after update) @@ -2190,12 +2190,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 24, Iterations since last evaluation of optimal basis = 22 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2241,11 +2241,11 @@ VCS CALCULATION METHOD --- OH- 1.843394E-09 1.841963E-09 -1.088284E+02 -1.088292E+02 --- OH 3.748531E-07 3.747539E-07 -1.076941E+02 -1.076943E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.843394E-09 1.841963E-09 -1.517321E+01 -1.517371E+01 1.552390E-03 3.291143E-04 - --- H2O 1 9.721983E-02 9.718563E-02 -1.240028E+02 -1.240032E+02 3.506627E-04 6.262934E-05 + --- H+ 1 1.843394E-09 1.841963E-09 -1.517321E+01 -1.517371E+01 1.552390E-03 3.291142E-04 + --- H2O 1 9.721983E-02 9.718563E-02 -1.240028E+02 -1.240032E+02 3.506628E-04 6.262933E-05 --- NaCl 0 4.014783E-32 4.014783E-32 -1.745130E+02 -1.745130E+02 3.768900E-03 3.777246E-03 - --- Cl- 1 2.122644E-01 2.122973E-01 -7.237775E+01 -7.237750E+01 -5.619620E-04 -6.518287E-05 - --- H2 1 1.874266E-07 1.873770E-07 -3.261741E+01 -3.261767E+01 7.939681E-04 1.357775E-04 + --- Cl- 1 2.122644E-01 2.122973E-01 -7.237775E+01 -7.237750E+01 -5.619620E-04 -6.518288E-05 + --- H2 1 1.874266E-07 1.873770E-07 -3.261741E+01 -3.261767E+01 7.939682E-04 1.357774E-04 --- O2 0 1.276361E-68 1.276361E-68 -1.824158E+02 -1.824157E+02 3.542145E-01 3.551374E-01 --- Norms of Delta G(): 1.446177E-01 1.449925E-01 --- Phase_Name KMoles(after update) @@ -2266,12 +2266,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 25, Iterations since last evaluation of optimal basis = 23 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2317,11 +2317,11 @@ VCS CALCULATION METHOD --- OH- 1.841963E-09 1.841660E-09 -1.088292E+02 -1.088294E+02 --- OH 3.747539E-07 3.747369E-07 -1.076943E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841963E-09 1.841660E-09 -1.517371E+01 -1.517384E+01 3.291143E-04 3.297167E-05 - --- H2O 1 9.718563E-02 9.717953E-02 -1.240032E+02 -1.240032E+02 6.262934E-05 7.270506E-06 + --- H+ 1 1.841963E-09 1.841660E-09 -1.517371E+01 -1.517384E+01 3.291142E-04 3.297168E-05 + --- H2O 1 9.718563E-02 9.717953E-02 -1.240032E+02 -1.240032E+02 6.262933E-05 7.270507E-06 --- NaCl 0 4.014783E-32 3.999646E-32 -1.745130E+02 -1.745168E+02 3.777246E-03 1.490136E-06 - --- Cl- 1 2.122973E-01 2.123012E-01 -7.237750E+01 -7.237747E+01 -6.518287E-05 -1.163523E-05 - --- H2 1 1.873770E-07 1.873685E-07 -3.261767E+01 -3.261771E+01 1.357775E-04 1.641605E-05 + --- Cl- 1 2.122973E-01 2.123012E-01 -7.237750E+01 -7.237747E+01 -6.518288E-05 -1.163523E-05 + --- H2 1 1.873770E-07 1.873685E-07 -3.261767E+01 -3.261771E+01 1.357774E-04 1.641605E-05 --- O2 0 1.276361E-68 8.948274E-69 -1.824157E+02 -1.827709E+02 3.551374E-01 1.646216E-04 --- Norms of Delta G(): 1.449925E-01 6.909817E-05 --- Phase_Name KMoles(after update) @@ -2341,12 +2341,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 26, Iterations since last evaluation of optimal basis = 24 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2392,13 +2392,13 @@ VCS CALCULATION METHOD --- OH- 1.841660E-09 1.841630E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747369E-07 3.747349E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841660E-09 1.841630E-09 -1.517384E+01 -1.517385E+01 3.297167E-05 6.825273E-06 - --- H2O 1 9.717953E-02 9.717882E-02 -1.240032E+02 -1.240032E+02 7.270506E-06 1.298138E-06 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.490136E-06 1.663112E-06 + --- H+ 1 1.841660E-09 1.841630E-09 -1.517384E+01 -1.517385E+01 3.297168E-05 6.825272E-06 + --- H2O 1 9.717953E-02 9.717882E-02 -1.240032E+02 -1.240032E+02 7.270507E-06 1.298138E-06 + --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.490136E-06 1.663111E-06 --- Cl- 1 2.123012E-01 2.123018E-01 -7.237747E+01 -7.237747E+01 -1.163523E-05 -1.350606E-06 - --- H2 1 1.873685E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.641605E-05 2.813834E-06 + --- H2 1 1.873685E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.641605E-05 2.813833E-06 --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.646216E-04 1.836958E-04 - --- Norms of Delta G(): 6.909817E-05 7.506102E-05 + --- Norms of Delta G(): 6.909817E-05 7.506101E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274245E+00 @@ -2415,12 +2415,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 27, Iterations since last evaluation of optimal basis = 25 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2466,13 +2466,13 @@ VCS CALCULATION METHOD --- OH- 1.841630E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747349E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841630E-09 1.841623E-09 -1.517385E+01 -1.517386E+01 6.825273E-06 6.836550E-07 + --- H+ 1 1.841630E-09 1.841623E-09 -1.517385E+01 -1.517386E+01 6.825272E-06 6.836552E-07 --- H2O 1 9.717882E-02 9.717869E-02 -1.240032E+02 -1.240033E+02 1.298138E-06 1.506892E-07 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.663112E-06 1.693996E-06 + --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.663111E-06 1.693996E-06 --- Cl- 1 2.123018E-01 2.123019E-01 -7.237747E+01 -7.237746E+01 -1.350606E-06 -2.411459E-07 - --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.813834E-06 3.402212E-07 + --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.813833E-06 3.402213E-07 --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.836958E-04 1.871074E-04 - --- Norms of Delta G(): 7.506102E-05 7.639013E-05 + --- Norms of Delta G(): 7.506101E-05 7.639012E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2489,12 +2489,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 28, Iterations since last evaluation of optimal basis = 26 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2540,13 +2540,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.836550E-07 1.414622E-07 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.836552E-07 1.414622E-07 --- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.506892E-07 2.690517E-08 --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.693996E-06 1.697581E-06 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.411459E-07 -2.799241E-08 - --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 3.402212E-07 5.831922E-08 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.411459E-07 -2.799244E-08 + --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 3.402213E-07 5.831919E-08 --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.871074E-04 1.875027E-04 - --- Norms of Delta G(): 7.639013E-05 7.655082E-05 + --- Norms of Delta G(): 7.639012E-05 7.655082E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2565,12 +2565,12 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 29, Iterations since last evaluation of optimal basis = 27 (all species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- @@ -2616,13 +2616,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.414622E-07 1.416953E-08 - --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.690517E-08 3.123176E-09 - --- NaCl 0 3.999646E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.697581E-06 6.401422E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.799241E-08 -4.998000E-09 - --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.831922E-08 7.051398E-09 - --- O2 0 8.948274E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.875027E-04 7.070759E-08 - --- Norms of Delta G(): 7.655082E-05 2.967941E-08 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.414622E-07 1.416954E-08 + --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.690517E-08 3.123191E-09 + --- NaCl 0 3.999646E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.697581E-06 6.401137E-10 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.799244E-08 -4.997958E-09 + --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.831919E-08 7.051426E-09 + --- O2 0 8.948274E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.875027E-04 7.070747E-08 + --- Norms of Delta G(): 7.655082E-05 2.967937E-08 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2640,22 +2640,22 @@ VCS CALCULATION METHOD ============================================================================================================== Iteration = 30, Iterations since last evaluation of optimal basis = 28 (only major species) --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - -------------------------------------------------------------- + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- NaCl_electrolyte 2 NA 2.327e+00 + --- air 2 NA 4.097e+00 + --- NaCl(S) 2 NA 4.788e+00 + --------------------------------------------------------------------- ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.8416E-09 -1.3047E-17 1.4170E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff --- H2O 9.7179E-02 -3.0444E-10 3.1232E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 6.4014E-10 | Skipped: IC = 0 and DG >0: 6.401E-10 + --- NaCl 3.9996E-32 0.0000E+00 6.4011E-10 | Skipped: IC = 0 and DG >0: 6.401E-10 --- Cl- 2.1230E-01 2.9261E-10 -4.9980E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff --- H2 1.8737E-07 -4.4040E-16 7.0514E-09 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9466E-69 0.0000E+00 7.0708E-08 | Skipped: IC = 0 and DG >0: 7.071E-08 + --- O2 8.9466E-69 0.0000E+00 7.0707E-08 | Skipped: IC = 0 and DG >0: 7.071E-08 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment @@ -2678,8 +2678,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -2.4133e-18 - --- subroutine FORCE: End Slope = -3.39523e-19 + --- subroutine FORCE: Beginning Slope = -2.41328e-18 + --- subroutine FORCE: End Slope = -3.39535e-19 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2691,13 +2691,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.416953E-08 2.931955E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 3.123176E-09 5.576481E-10 - --- NaCl 0 3.999640E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 6.401422E-10 7.144649E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -4.998000E-09 -5.801297E-10 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 7.051398E-09 1.208747E-09 - --- O2 0 8.946597E-69 8.946597E-69 -1.827711E+02 -1.827711E+02 7.070759E-08 7.890071E-08 - --- Norms of Delta G(): 2.967941E-08 3.224008E-08 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.416954E-08 2.931912E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 3.123191E-09 5.576339E-10 + --- NaCl 0 3.999640E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 6.401137E-10 7.144081E-10 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -4.997958E-09 -5.801866E-10 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 7.051426E-09 1.208718E-09 + --- O2 0 8.946597E-69 8.946597E-69 -1.827711E+02 -1.827711E+02 7.070747E-08 7.890060E-08 + --- Norms of Delta G(): 2.967937E-08 3.224004E-08 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index c9c8d1085..565135025 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -158,22 +158,22 @@ VCS CALCULATION METHOD USER ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol - SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type + SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type - O H C N Na Cl cn Fe E Si Ca SI(I) - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num + O H C N Na Cl cn_N Fe E Si Ca PhaseID + NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num + CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num diff --git a/test_problems/min_python/minDiamond/Makefile.in b/test_problems/min_python/minDiamond/Makefile.in index 2eef7041f..a1015041b 100644 --- a/test_problems/min_python/minDiamond/Makefile.in +++ b/test_problems/min_python/minDiamond/Makefile.in @@ -106,3 +106,7 @@ clean: $(RM) -rf SunWS_cache ; \ fi ) +ifeq ($(wildcard .depends), .depends) +include .depends +endif +