chemistry convergence failures in newmole

[gary]

the attached does not work on the trunk, with chemistry failures, so tried with newmole at r4117. it stops due to chemistry failures.

 PROBLEM  ConvFail 1, chemistry not converged itr 1 zone 89 fnzone 92.00 error 2.572e-02 nBad 0.024854
 PROBLEM  ConvFail 1,  ionization not converged iteration 1 zone 90 fnzone 93.00 reason Si ion BadConvIoniz0:0.0248354 [1]=0.0256199
 PROBLEM  ConvFail 2, chemistry not converged itr 1 zone 107 fnzone 107.23 error 2.157e-02 nBad 0.000000
 PROBLEM  ConvFail 3, chemistry not converged itr 1 zone 108 fnzone 108.04 error 1.047e-02 nBad 0.000000
 PROBLEM  ConvFail 4, chemistry not converged itr 1 zone 109 fnzone 109.02 error 9.180e-03 nBad 0.000000
 PROBLEM  ConvFail 5, chemistry not converged itr 1 zone 110 fnzone 110.02 error 7.396e-03 nBad 0.000000
 PROBLEM  ConvFail 6, chemistry not converged itr 1 zone 111 fnzone 111.03 error 7.683e-03 nBad 0.000000
 PROBLEM  ConvFail 7, chemistry not converged itr 1 zone 112 fnzone 112.03 error 6.133e-03 nBad 0.000000
 PROBLEM  ConvFail 8, chemistry not converged itr 1 zone 113 fnzone 113.03 error 6.615e-03 nBad 0.000000
 PROBLEM  ConvFail 9, chemistry not converged itr 1 zone 114 fnzone 114.03 error 5.977e-03 nBad 0.000000
 PROBLEM  ConvFail 10, chemistry not converged itr 1 zone 115 fnzone 115.03 error 7.590e-03 nBad 0.000000
 PROBLEM  ConvFail 11, chemistry not converged itr 1 zone 116 fnzone 116.03 error 7.137e-03 nBad 0.000000
 PROBLEM  ConvFail 12, chemistry not converged itr 1 zone 117 fnzone 117.05 error 8.961e-03 nBad 0.000000
 PROBLEM  ConvFail 13, chemistry not converged itr 1 zone 118 fnzone 118.05 error 1.241e-02 nBad 0.000000
 PROBLEM  ConvFail 14, chemistry not converged itr 1 zone 119 fnzone 119.05 error 1.835e-02 nBad 0.000000
 PROBLEM  ConvFail 15, chemistry not converged itr 1 zone 120 fnzone 120.10 error 2.611e-02 nBad 0.000000
 PROBLEM  ConvFail 16, chemistry not converged itr 1 zone 121 fnzone 121.04 error 3.594e-02 nBad 0.000000
 PROBLEM  ConvFail 17, chemistry not converged itr 1 zone 122 fnzone 122.03 error 4.415e-02 nBad 0.000000
 PROBLEM  ConvFail 18, chemistry not converged itr 1 zone 123 fnzone 123.07 error 5.352e-02 nBad 0.000000
 PROBLEM  ConvFail 19, chemistry not converged itr 1 zone 124 fnzone 124.02 error 5.387e-02 nBad 0.000000

[rjrw]

Fix formatting of ticket text

[rjrw]

Input file contains grid command, but bug is independent of grid. Could the input be updated to the specific case which fails, rather than wasting time for whoever picks it up? Thanks.

[gary]

I have rerun at r4139

p1.in file in initial post was a grid run with different failures.

conv.in shows first failure modes, due to chemistry

PROBLEM ConvFail? 1, chemistry not converged itr 1 zone 105 fnzone 105.22 error 1.351e-02 nBad 0.000000 PROBLEM ConvFail? 2, chemistry not converged itr 1 zone 106 fnzone 106.05 error 6.670e-03 nBad 0.000000 PROBLEM ConvFail? 3, chemistry not converged itr 1 zone 107 fnzone 107.03 error 6.497e-03 nBad 0.000000 PROBLEM ConvFail? 4, chemistry not converged itr 1 zone 108 fnzone 108.03 error 5.698e-03 nBad 0.000000 PROBLEM ConvFail? 5, chemistry not converged itr 1 zone 109 fnzone 109.03 error 5.682e-03 nBad 0.000000 PROBLEM ConvFail? 6, chemistry not converged itr 1 zone 110 fnzone 110.04 error 4.251e-03 nBad 0.000000 PROBLEM ConvFail? 7, chemistry not converged itr 1 zone 111 fnzone 111.02 error 4.744e-02 nBad 0.000000 PROBLEM ConvFail? 8, chemistry not converged itr 1 zone 112 fnzone 112.02 error 3.365e-02 nBad 0.000000 PROBLEM ConvFail? 9, chemistry not converged itr 1 zone 113 fnzone 113.02 error 2.858e-02 nBad 0.000000 PROBLEM ConvFail? 10, chemistry not converged itr 1 zone 114 fnzone 114.02 error 2.465e-02 nBad 0.000000 PROBLEM ConvFail? 11, chemistry not converged itr 1 zone 115 fnzone 115.02 error 2.325e-02 nBad 0.000000 PROBLEM ConvFail? 12, chemistry not converged itr 1 zone 116 fnzone 116.02 error 2.269e-02 nBad 0.000000 PROBLEM ConvFail? 13, chemistry not converged itr 1 zone 117 fnzone 117.03 error 2.345e-02 nBad 0.000000 PROBLEM ConvFail? 14, chemistry not converged itr 1 zone 118 fnzone 118.03 error 2.434e-02 nBad 0.000000 PROBLEM ConvFail? 15, chemistry not converged itr 1 zone 119 fnzone 119.06 error 2.882e-02 nBad 0.000000 PROBLEM ConvFail? 16, chemistry not converged itr 1 zone 120 fnzone 120.05 error 3.683e-02 nBad 0.000000 PROBLEM ConvFail? 17, chemistry not converged itr 1 zone 121 fnzone 121.04 error 4.519e-02 nBad 0.000000 PROBLEM ConvFail? 18, chemistry not converged itr 1 zone 122 fnzone 122.05 error 8.347e-02 nBad 0.000000 PROBLEM ConvFail? 19, chemistry not converged itr 1 zone 123 fnzone 123.02 error 9.460e-02 nBad 0.000000 PROBLEM ConvFail? 20, chemistry not converged itr 1 zone 124 fnzone 124.04 error 9.947e-02 nBad 0.000000 Stop due to excessive convergence failures - there have been 20 so far. This limit can be reset with the FAILURES command. ConvFail? sets lgAbort since nTotalFailures=20 is >= LimFail?=20 This limit can be reset with the FAILURES command.

[gary]

non-grid run, 20 chem conv failures

[gary]

the second sim did run with the same convergence failures, but no particle conservation assert, with the head of the newmole branch. this second sim suffered the same type of convergence failures and stopped for the same reason as conv.in

it would be reasonable to get conv.in to pass first, then run the p1 grid

[rjrw]

Conv1.in runs to completion (albeit very slowly) after r4331.