diff --git a/test_problems/VPsilane_test/.cvsignore b/test_problems/VPsilane_test/.cvsignore index cb7804e64..d73a3bb69 100644 --- a/test_problems/VPsilane_test/.cvsignore +++ b/test_problems/VPsilane_test/.cvsignore @@ -10,3 +10,4 @@ silane_equil.ilk silane_equil.pdb SunWS_cache VPsilane_test +runtest diff --git a/test_problems/VPsilane_test/output_blessed.txt b/test_problems/VPsilane_test/output_blessed.txt index 191f874ad..65dfb1f56 100644 --- a/test_problems/VPsilane_test/output_blessed.txt +++ b/test_problems/VPsilane_test/output_blessed.txt @@ -16,6 +16,373 @@ For species SI3H8, discontinuity in s/R detected at Tmid = 1000 For species SI2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 32.8813. Value computed using high-temperature polynomial: 32.9489. +setInitialMoles: Estimated Mole Fractions + Temperature = 1500 + Pressure = 100 + H2 0.99671 + H 0 + HE 9.8684e-33 + SIH4 0 + SI 0 + SIH 0 + SIH2 0 + SIH3 0 + H3SISIH 0 + SI2H6 0 + H2SISIH2 0 + SI3H8 0 + SI2 4.9705e-19 + SI3 0.0032895 + Element_Name ElementGoal ElementMF + Si 0.0049261 0.0049261 + H 0.99507 0.99507 + He 0 4.9261e-33 +isp = 0, H2 +isp = 13, SI3 +isp = 2, HE +Pressure = 100 +Temperature = 1500 + id Name MF mu/RT + 0 H2 0.99671 -25.526 + 1 H 1e-20 -51.327 + 2 HE 1e-08 -42.537 + 3 SIH4 1e-20 -80.97 + 4 SI 1e-20 -39.126 + 5 SIH 1e-20 -47.463 + 6 SIH2 1e-20 -60.165 + 7 SIH3 1e-20 -68.327 + 8 H3SISIH 1e-20 -71.278 + 9 SI2H6 1e-20 -90.763 + 10 H2SISIH2 1e-20 -74.518 + 11 SI3H8 1e-20 -101.54 + 12 SI2 4.9705e-19 -32.978 + 13 SI3 0.0032895 0.3587 + id CompSpecies ChemPot EstChemPot Diff + 0 H2 -25.526 -25.526 0 + 1 SI3 0.3587 0.3587 0 + 2 HE -42.537 -42.537 0 + id ElName Lambda_RT + 0 Si 0.11957 + 1 H -12.763 + 2 He -42.537 +estimateEP_Brinkley:: + +temp = 1500 +pres = 100 +Initial mole numbers and mu_SS: + Name MoleNum mu_SS actCoeff + H2 0.99671 -25.523 1 + H 1e-20 -5.2748 1 + HE 1e-08 -24.116 1 + SIH4 1e-20 -34.919 1 + SI 1e-20 6.9258 1 + SIH 1e-20 -1.4113 1 + SIH2 1e-20 -14.113 1 + SIH3 1e-20 -22.275 1 + H3SISIH 1e-20 -25.226 1 + SI2H6 1e-20 -44.712 1 + H2SISIH2 1e-20 -28.466 1 + SI3H8 1e-20 -55.486 1 + SI2 4.9705e-19 9.1674 1 + SI3 0.0032895 6.0757 1 +Initial n_t = 1.0018 +Comparison of Goal Element Abundance with Initial Guess: + eName eCurrent eGoal + Si 0.0098684 0.0049261 + H 1.9934 0.99507 + He 1e-08 0 +START ITERATION 0: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.99853 0.99489 + H: 0.00056058 0.00055854 + HE: 4.1252e-77 4.1102e-77 + SIH4: 1.111e-07 1.107e-07 + SI: 0.0011089 0.0011048 + SIH: 1.3263e-05 1.3215e-05 + SIH2: 1.2477e-05 1.2432e-05 + SIH3: 1.2525e-07 1.248e-07 + H3SISIH: 7.7287e-12 7.7006e-12 + SI2H6: 1.8395e-14 1.8329e-14 + H2SISIH2: 1.9734e-10 1.9663e-10 + SI3H8: 8.1273e-21 8.0977e-21 + SI2: 0.00013283 0.00013234 + SI3: 0.0032955 0.0032835 +Total Molar Sum: 1.0037 +(iter 0) element moles bal: Goal Calculated + Si: 0.0049261 0.011287 + H: 0.99507 1.9977 + He: 0 4.1252e-77 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.031325 3.9039e-05 0 0.011287] = -0.0063608 + [ 3.9039e-05 3.9947 0 1.9977] = -1.0026 + [ 0 0 1 4.1252e-77] = -1 + [ 0.011287 1.9977 4.1252e-77 0] = -0.0018282 +(it 0) Convergence = 2.68247 +Row Summed Matrix: + [ 0.73445 0.00091531 0 0.26463] = -0.14913 + [ 6.5148e-06 0.66663 0 0.33336] = -0.16731 + [ 0 0 1 4.1252e-77] = -1 + [ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73445 0.00091531 0 0.26463] = -0.14913 + [ 6.5148e-06 0.66663 0 0.33336] = -0.16731 + [ 0 0 1 4.1252e-77] = -1 + [ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004 +(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.11957 0.096778 -0.022788 + H -12.763 -12.764 -0.00078643 + He -200 -201 -1 + n_t 1.0018 0.60745 0.60634 +START ITERATION 1: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.6045 0.99513 + H: 0.00033964 0.00055911 + HE: 9.2017e-78 1.5148e-77 + SIH4: 6.564e-08 1.0806e-07 + SI: 0.0006572 0.0010819 + SIH: 7.8547e-06 1.2931e-05 + SIH2: 7.3834e-06 1.2155e-05 + SIH3: 7.4059e-08 1.2192e-07 + H3SISIH: 4.4634e-12 7.3477e-12 + SI2H6: 1.0607e-14 1.7461e-14 + H2SISIH2: 1.1397e-10 1.8762e-10 + SI3H8: 4.5734e-21 7.5288e-21 + SI2: 7.695e-05 0.00012668 + SI3: 0.0018662 0.0030721 +Total Molar Sum: 0.60746 +(iter 1) element moles bal: Goal Calculated + Si: 0.0049261 0.0064249 + H: 0.99507 1.2094 + He: 0 9.2017e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.017776 2.3107e-05 0 0.0064249] = -0.0014988 + [ 2.3107e-05 2.4184 0 1.2094] = -0.21429 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0064249 1.2094 9.2017e-78 0] = -5.5737e-06 +(it 1) Convergence = 0.138952 +Row Summed Matrix: + [ 0.73381 0.00095391 0 0.26523] = -0.061874 + [ 6.3695e-06 0.66663 0 0.33336] = -0.05907 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73381 0.00095391 0 0.26523] = -0.061874 + [ 6.3695e-06 0.66663 0 0.33336] = -0.05907 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06 +(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.096778 0.076579 -0.020199 + H -12.764 -12.764 0.0001027 + He -201 -202 -1 + n_t 0.60745 0.50871 0.83745 +START ITERATION 2: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.50634 0.99534 + H: 0.00028446 0.00055917 + HE: 2.8349e-78 5.5726e-78 + SIH4: 5.3893e-08 1.0594e-07 + SI: 0.00053937 0.0010603 + SIH: 6.447e-06 1.2673e-05 + SIH2: 6.0608e-06 1.1914e-05 + SIH3: 6.0799e-08 1.1952e-07 + H3SISIH: 3.5913e-12 7.0597e-12 + SI2H6: 8.5363e-15 1.678e-14 + H2SISIH2: 9.1701e-11 1.8026e-10 + SI3H8: 3.6078e-21 7.092e-21 + SI2: 6.189e-05 0.00012166 + SI3: 0.0014709 0.0028915 +Total Molar Sum: 0.50871 +(iter 2) element moles bal: Goal Calculated + Si: 0.0049261 0.0050885 + H: 0.99507 1.013 + He: 0 2.8349e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.014038 1.8967e-05 0 0.0050885] = -0.0001624 + [ 1.8967e-05 2.0257 0 1.013] = -0.017912 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0050885 1.013 2.8349e-78 0] = -2.9889e-06 +(it 2) Convergence = 0.0014108 +Row Summed Matrix: + [ 0.73322 0.00099071 0 0.26578] = -0.0084823 + [ 6.242e-06 0.66663 0 0.33336] = -0.0058947 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73322 0.00099071 0 0.26578] = -0.0084823 + [ 6.242e-06 0.66663 0 0.33336] = -0.0058947 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06 +(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.076579 0.071437 -0.0051423 + H -12.764 -12.764 2.288e-05 + He -202 -203 -1 + n_t 0.50871 0.49977 0.98243 +START ITERATION 3: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.49747 0.99539 + H: 0.00027946 0.00055919 + HE: 1.0246e-78 2.0501e-78 + SIH4: 5.2679e-08 1.0541e-07 + SI: 0.00052717 0.0010548 + SIH: 6.3014e-06 1.2609e-05 + SIH2: 5.924e-06 1.1854e-05 + SIH3: 5.9429e-08 1.1891e-07 + H3SISIH: 3.4924e-12 6.9881e-12 + SI2H6: 8.3016e-15 1.6611e-14 + H2SISIH2: 8.9176e-11 1.7843e-10 + SI3H8: 3.4908e-21 6.9847e-21 + SI2: 6.018e-05 0.00012042 + SI3: 0.0014229 0.0028472 +Total Molar Sum: 0.49977 +(iter 3) element moles bal: Goal Calculated + Si: 0.0049261 0.0049287 + H: 0.99507 0.99523 + He: 0 1.0246e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.013587 1.8539e-05 0 0.0049287] = -2.5901e-06 + [ 1.8539e-05 1.9902 0 0.99523] = -0.00015744 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049287 0.99523 1.0246e-78 0] = -1.8195e-07 +(it 3) Convergence = 3.01497e-07 +Row Summed Matrix: + [ 0.73307 0.0010003 0 0.26593] = -0.00013975 + [ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73307 0.0010003 0 0.26593] = -0.00013975 + [ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07 +(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.071437 0.071304 -0.00013291 + H -12.764 -12.764 4.7538e-07 + He -203 -204 -1 + n_t 0.49977 0.49969 0.99984 +START ITERATION 4: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.49739 0.99539 + H: 0.00027942 0.00055919 + HE: 3.7685e-79 7.5418e-79 + SIH4: 5.2664e-08 1.0539e-07 + SI: 0.00052702 0.0010547 + SIH: 6.2996e-06 1.2607e-05 + SIH2: 5.9223e-06 1.1852e-05 + SIH3: 5.9411e-08 1.189e-07 + H3SISIH: 3.491e-12 6.9863e-12 + SI2H6: 8.2981e-15 1.6606e-14 + H2SISIH2: 8.9138e-11 1.7839e-10 + SI3H8: 3.4888e-21 6.982e-21 + SI2: 6.0155e-05 0.00012038 + SI3: 0.0014222 0.0028461 +Total Molar Sum: 0.49969 +(iter 4) element moles bal: Goal Calculated + Si: 0.0049261 0.0049261 + H: 0.99507 0.99507 + He: 0 3.7685e-79 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.013579 1.8534e-05 0 0.0049261] = -6.9801e-10 + [ 1.8534e-05 1.9899 0 0.99507] = -1.2452e-08 + [ 0 0 1 3.7685e-79] = -1 + [ 0.0049261 0.99507 3.7685e-79 0] = -1.2019e-10 +(it 4) Convergence = 2.02486e-14 + ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261091E-03 -7.26002E-10 + 9.9507389E-01 9.9507389E-01 3.65690E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 3.10829E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9260965E-03 1.17966E-08 + 9.9507389E-01 9.9507390E-01 -5.94199E-09 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000025E+02 2.54202E-06 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 1.00000E-04 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9262944E-03 -1.85097E-07 + 9.9507389E-01 9.9507371E-01 9.32343E-08 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000011E+03 7.31322E-07 + YY(1): 1.0000000E+02 1.0000023E+02 2.27943E-06 +Jacobian matrix 1: + [ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-6.3013e-10) + [ 0.0098584 1.9914 0 3.1165 ]x_YY = - (2.4054e-10) + [ 0 0 1 0 ]x_He = - ( 0) + [ 0 0 0 1 ]x_XX = - ( 0) +Solution Unknowns: damp = 1 + X_new X_old Step + 0.071304 0.071304 -4.6783e-08 + -12.764 -12.764 1.1081e-10 + -1000 -1000 0 + 7.3132 7.3132 0 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261084E-03 4.44089E-16 + 9.9507389E-01 9.9507389E-01 -1.11022E-16 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 1.42139E-16 silane: @@ -43,7 +410,7 @@ For species SI2, discontinuity in s/R detected at Tmid = 1000 SIH 1.2607e-05 0.000160581 -12.6926 SIH2 1.1852e-05 0.000156195 -25.4564 SIH3 1.18896e-07 1.61938e-06 -38.2203 - H3SISIH 6.98642e-12 1.84145e-10 -50.9129 + H3SISIH 6.98628e-12 1.84142e-10 -50.9129 SI2H6 1.66065e-14 4.52364e-13 -76.4406 H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 SI3H8 6.98199e-21 2.82205e-19 -101.897 diff --git a/test_problems/VPsilane_test/output_debug_blessed.txt b/test_problems/VPsilane_test/output_debug_blessed.txt index bf70a45b3..65dfb1f56 100644 --- a/test_problems/VPsilane_test/output_debug_blessed.txt +++ b/test_problems/VPsilane_test/output_debug_blessed.txt @@ -101,7 +101,7 @@ START ITERATION 0: SIH: 1.3263e-05 1.3215e-05 SIH2: 1.2477e-05 1.2432e-05 SIH3: 1.2525e-07 1.248e-07 - H3SISIH: 7.7288e-12 7.7007e-12 + H3SISIH: 7.7287e-12 7.7006e-12 SI2H6: 1.8395e-14 1.8329e-14 H2SISIH2: 1.9734e-10 1.9663e-10 SI3H8: 8.1273e-21 8.0977e-21 @@ -149,7 +149,7 @@ START ITERATION 1: SIH: 7.8547e-06 1.2931e-05 SIH2: 7.3834e-06 1.2155e-05 SIH3: 7.4059e-08 1.2192e-07 - H3SISIH: 4.4635e-12 7.3478e-12 + H3SISIH: 4.4634e-12 7.3477e-12 SI2H6: 1.0607e-14 1.7461e-14 H2SISIH2: 1.1397e-10 1.8762e-10 SI3H8: 4.5734e-21 7.5288e-21 @@ -197,7 +197,7 @@ START ITERATION 2: SIH: 6.447e-06 1.2673e-05 SIH2: 6.0608e-06 1.1914e-05 SIH3: 6.0799e-08 1.1952e-07 - H3SISIH: 3.5914e-12 7.0598e-12 + H3SISIH: 3.5913e-12 7.0597e-12 SI2H6: 8.5363e-15 1.678e-14 H2SISIH2: 9.1701e-11 1.8026e-10 SI3H8: 3.6078e-21 7.092e-21 @@ -245,7 +245,7 @@ START ITERATION 3: SIH: 6.3014e-06 1.2609e-05 SIH2: 5.924e-06 1.1854e-05 SIH3: 5.9429e-08 1.1891e-07 - H3SISIH: 3.4925e-12 6.9883e-12 + H3SISIH: 3.4924e-12 6.9881e-12 SI2H6: 8.3016e-15 1.6611e-14 H2SISIH2: 8.9176e-11 1.7843e-10 SI3H8: 3.4908e-21 6.9847e-21 @@ -293,7 +293,7 @@ START ITERATION 4: SIH: 6.2996e-06 1.2607e-05 SIH2: 5.9223e-06 1.1852e-05 SIH3: 5.9411e-08 1.189e-07 - H3SISIH: 3.491e-12 6.9864e-12 + H3SISIH: 3.491e-12 6.9863e-12 SI2H6: 8.2981e-15 1.6606e-14 H2SISIH2: 8.9138e-11 1.7839e-10 SI3H8: 3.4888e-21 6.982e-21 @@ -410,7 +410,7 @@ Residual: ElFracGoal ElFracCurrent Resid SIH 1.2607e-05 0.000160581 -12.6926 SIH2 1.1852e-05 0.000156195 -25.4564 SIH3 1.18896e-07 1.61938e-06 -38.2203 - H3SISIH 6.98642e-12 1.84145e-10 -50.9129 + H3SISIH 6.98628e-12 1.84142e-10 -50.9129 SI2H6 1.66065e-14 4.52364e-13 -76.4406 H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 SI3H8 6.98199e-21 2.82205e-19 -101.897