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Bug fix: Reorder photo rxns for PNs and ANs (from PR #2318) #2452

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merged 1 commit into from
Sep 6, 2024

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@yantosca yantosca commented Sep 5, 2024

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Name: Bob Yantosca
Institution: Harvard + GCST

Describe the update

This PR reorders the following photolysis reactions from the ordering that they were in PR #2318:

APINP + hv = PINAL + OH + HO2 :              PHOTOL(167) ;  
PINAL + hv = CO + HO2 + C96O2 :              PHOTOL(168) ;
PINO3H + hv = OH + CO2 + C96O2 :             PHOTOL(169) ;
PINONIC + hv = OH + CO2 + C96O2 :            PHOTOL(170) ;
C96O2H + hv = OH + AROMRO2 + ACET +
 CH2O + RCO3 + 0.5MEK :                      PHOTOL(171) ;
BPINP + hv = OH + CH2O + HO2 + BPINO :       PHOTOL(172) ;
BPINOOH + hv = OH + HO2 + 0.27LIMO3 +
 0.6ACET + 0.6RCHO + 0.6R4O2 :               PHOTOL(173) ;
LIMO3H + hv = OH + CO2 + MCO3 + RCHO +
 0.4CH2O + 0.8R4O2 :                         PHOTOL(174) ;
LIMO2H + hv = OH + CO2 + MCO3 + RCHO +
 0.4CH2O + 0.8R4O2 :                         PHOTOL(175) ;
,,,
LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(176) ;

to:

APINP + hv = PINAL + OH + HO2 :              PHOTOL(168) ;  
PINAL + hv = CO + HO2 + C96O2 :              PHOTOL(169) ;
PINO3H + hv = OH + CO2 + C96O2 :             PHOTOL(170) ;
PINONIC + hv = OH + CO2 + C96O2 :            PHOTOL(171) ;
C96O2H + hv = OH + AROMRO2 + ACET +
 CH2O + RCO3 + 0.5MEK :                      PHOTOL(172) ;
BPINP + hv = OH + CH2O + HO2 + BPINO :       PHOTOL(173) ;
BPINOOH + hv = OH + HO2 + 0.27LIMO3 +
 0.6ACET + 0.6RCHO + 0.6R4O2 :               PHOTOL(174) ;
LIMO3H + hv = OH + CO2 + MCO3 + RCHO +
 0.4CH2O + 0.8R4O2 :                         PHOTOL(175) ;
LIMO2H + hv = OH + CO2 + MCO3 + RCHO +
 0.4CH2O + 0.8R4O2 :                         PHOTOL(176) ;
...
LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(177) ;

This is necessary because PHOTOL(167) slot is now occupied by the PPN photolysis rxn from PR #2371.

Expected changes

Before this PR, the relevant species had photolysis disabled, because their entries were disabled.
apinn

This PR will fix this issue.

Related Github Issue

KPP/fullchem/fullchem.eqn
KPP/custom/custom.eqn
- Update comments
- Reorder the photolysis reactions to use the proper slots of the
  PHOTOL array.  This now matches the order in FJX_j2j.dat.
  - PPN     : 167
  - APINP   : 168
  - PINAL   : 169
  - PINO3H  : 170
  - PINONIC : 171
  - C96O2H  : 172
  - BPINP   : 173
  - BPINOOH : 174
  - LIMO3H  : 175
  - LIMO2H  : 176
  - LIMAL   : 177

KPP/fullchem/gckpp*.F90
- Rebuilt with KPP 3.1.1

CHANGELOG.md
- Updated accordingly

Signed-off-by: Bob Yantosca <[email protected]>
@yantosca yantosca added category: Bug Fix Fixes a previously-reported bug topic: Photolysis Related to photolyis rate computations labels Sep 5, 2024
@yantosca yantosca added this to the 14.5.0 milestone Sep 5, 2024
@yantosca yantosca requested a review from lizziel September 5, 2024 14:56
@yantosca yantosca self-assigned this Sep 5, 2024
@yantosca yantosca changed the base branch from main to dev/14.5.0 September 5, 2024 14:57
@yantosca yantosca changed the title Bug fix: Restore PPN photolysis Bug fix: Restore PPN photolysis (also reorder photo rxns for PNs and ANs from PR #2371) Sep 5, 2024
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yantosca commented Sep 5, 2024

Integration tests are running

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yantosca commented Sep 5, 2024

All GEOS-Chem Classic integration tests passed:

==============================================================================
GEOS-Chem Classic: Execution Test Results

CodeDir   : 49908a8 GEOS-Chem submod update: Merge PR #2424, PR #2426, Cloud-J PR #24
GEOS-Chem : 033204967 Bug fix: Properly order photo rxns for PPN, PNs, and ANs
HEMCO     : d0d5fca PR #285 post-merge fix: Update CHANGELOG.md
Cloud-J   : 6bf4a36 Merge pull request #26 from geoschem/feature/define_max_rather_than_exact_num_jvalues
HETP      : 2a99b24 Merge pull request #2 from geoschem/bugfix/initialize_local_variables

Using 24 OpenMP threads
Number of execution tests: 30

Submitted as SLURM job: 46070546
==============================================================================

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%  All execution tests passed!  %%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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yantosca commented Sep 5, 2024

All GCHP integration tests passed:

==============================================================================
GCHP: Execution Test Results

CodeDir       : 3fb63d5 GEOS-Chem submod update: Merge PR #2424, PR #2426, Cloud-J PR #24
MAPL          : 231d53c Merge pull request #36 from geoschem/feature/improve_hflux_regridding
GMAO_Shared   : 4ddb3ec Merge pull request #2 from geoschem/feature/mapl-upgrade
ESMA_cmake    : ad5deba Added ecbuild as a submodule of ESMA_cmake
gFTL-shared   : 4b82492 Merge branch 'upstream_v1.5.0' into feature/v1.5.0
FMS           : 259759d Merge pull request #3 from geoschem/feature/update_gmao_libs
FVdycoreCubed : af42462 Merge PR #8 (Add PLEadv diagnostic for offline advection in GCHP)
geos-chem     : 033204967 Bug fix: Properly order photo rxns for PPN, PNs, and ANs
HEMCO         : d0d5fca PR #285 post-merge fix: Update CHANGELOG.md
yaFyaml       : 19afe50 Merge branch 'upstream_v1.0.4' into feature/v1.0.4
pFlogger      : 2c4b724 Merge branch 'upstream_v1.9.1' into feature/v1.9.1
Cloud-J       : 6bf4a36 Merge pull request #26 from geoschem/feature/define_max_rather_than_exact_num_jvalues
HETP          : 2a99b24 Merge pull request #2 from geoschem/bugfix/initialize_local_variables

Number of execution tests: 12

Submitted as SLURM job: 46070842
==============================================================================

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%  All execution tests passed!  %%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

@yantosca yantosca changed the title Bug fix: Restore PPN photolysis (also reorder photo rxns for PNs and ANs from PR #2371) Bug fix: Reorder photo rxns for PNs and ANs from PR #2371 Sep 5, 2024
@yantosca yantosca changed the title Bug fix: Reorder photo rxns for PNs and ANs from PR #2371 Bug fix: Reorder photo rxns for PNs and ANs (from PR #2318) Sep 5, 2024
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lizziel commented Sep 5, 2024

Looks good except that I don't think this PR will fix the issue of J-value zero values. The issue of zero J-values is fixed by Cloud-J geoschem/Cloud-J#26 and adding in the reactions to FJX_j2j.dat. This PR is to accomodate a different ordering of reactions in FJX_j2j.dat, where PPN is listed as 167.

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yantosca commented Sep 6, 2024

@lizziel: Thanks for the clarification. It will fix the zero J-values seen in these species inasmuch as we will use the updated FJX_j2j.dat file with the proper orderings with this PR.

@yantosca yantosca merged commit a5fba9c into dev/14.5.0 Sep 6, 2024
@yantosca yantosca deleted the bugfix/restore-photo-rxns branch September 6, 2024 13:59
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