From d649d45866596f7d563704cce42a81909ac79bcf Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Wed, 15 Oct 2008 23:41:00 +0000 Subject: [PATCH] replaced output file. somehow the debug mode output file replaced the regular mode output file. --- .../VPsilane_test/output_blessed.txt | 367 ------------------ 1 file changed, 367 deletions(-) diff --git a/test_problems/VPsilane_test/output_blessed.txt b/test_problems/VPsilane_test/output_blessed.txt index 65dfb1f56..866c2653f 100644 --- a/test_problems/VPsilane_test/output_blessed.txt +++ b/test_problems/VPsilane_test/output_blessed.txt @@ -16,373 +16,6 @@ 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: