CMAQv5.0.2 Direct Decoupled Method

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Original Release Date: April 2014

Patch Release Date: October 2014

Overview

The CMAQ Decoupled Direct Method in 3 Dimensions (CMAQ DDM-3D) is a sensitivity analysis technique for computing sensitivity coefficients simultaneously while air pollutant concentrations are being computed (see References). The sensitivity coefficients represent the change in concentration, of any modeled species at any modeled time, associated with a change in a model input (e.g., an initial condition, boundary condition or emission rate) or a parameter (e.g., a reaction rate).

CMAQ-DDM-3D generates concentration outputs that are essentially identical to normal CMAQ results, while simultaneously computing sensitivity coefficients for any species concentration to a change in initial conditions, boundary conditions, or emission rates. We have attempted to adhere to CMAQ programming conventions. Some changes have been made to the input and output of data to keep the sensitivity output files to a reasonable size and to facilitate the necessary passing of information from mother domains to daughter domains for nested runs (see Output of Data).

Current DDM-3D implementation is available for version 5.0.2 of the Community Multiscale Air Quality (CMAQ) model. This version of the code has been the work of Sergey L. Napelenok and Wenxian Zhang, and based on previous release versions by Sergey L. Napelenok, Daniel Cohan, Ted Russell, Yueh-Jiun Yang, Amir Hakami and James Boylan. This code can be compiled and executed in parallel mode identically to the base CMAQ model to take advantage of available multiprocessing capabilities.

This guide is intended to assist users of our implementation of DDM sensitivity analysis into CMAQ. We acknowledge that our implementation is a work in progress and list cautionary notes (see Shortcomings and Unimplemented Features) that should be considered when using CMAQ-DDM. However, we have tested that for ozone chemistry and PM processes CMAQ-DDM gives results in good agreement with sensitivities calculated by differencing multiple brute-force runs of CMAQ, at a significant savings of computational time.

CMAQ-DDM-3D is released as part of public release version 5.0.2. Updates to the code include the migration to the most recent base model science (version 5.0.2), the inclusion of 2nd order sensitivity calculation for particulate matter species, and improved flexibility in the control file).

Implementation approach/methodology remains largely unchanged, so only the major changes are described in this document.

Implementation Highlight: CMAQv5.0.2 High-Order DDM3D for Particulate Matter (HDDM3D/PM)

Wenxian Zhang and Sergey Napelenok

High-order DDM sensitivity analysis for particulate matter is implemented in CMAQv5.0.2. This new feature is an important extension of the CMAQ-DDM3D and provides an advanced and efficient approach to calculate high-order sensitivity coefficients of particulate matter. The development and implementation process as well as the performance evaluation can be found in Zhang et al. (2012).

Implementation of HDDM3D/PM involves both aero6 and cloud modules. The key step of implementing HDDM3d/PM is developing high-order DDM sensitivity analysis in ISORROPIAv2.1. The performance of the sensitivity calculation is improved by using the following approaches:

  • A case-specific approach that tracks the subcase in ISORROPIAv2.1
  • Including the sensitivities of activity coefficients and water content in the calculation of both first- and second-order sensitivities of the aerosol species
  • Treating acidic and neutral particles in different manners to be consistent with the algorithms used by ISORROPIAv2.1

Impact of the implementation

  • Extended the model's ability to account for high-order sensitivities of particulate matter
  • Enabled a series of studies and applications associated with the nonlinear response of particulate matter to precursors, which is a critical factor to consider in particulate matter management
  • Significantly improved the performance of first-order sensitivities of ammonium and nitrate aerosols

New files: ddmsens.f, hddmsens.f

Affected files: aero_sens.F, isocom.f, isofwd.f, aqchem.F

September 2014 Code Patch Release Note

Minor changes to cloud module, aerosol, module, chemistry driver, and sensitivity interface file to prevent instability on some platforms, particularly with the gfortran compiler.

Affected files: acmcld.F, aqchem.F, hrdriver.F (CB05TUCL, SAPRC07TC, SAPRC99), convcld_acm.F, dact.inc, ddmsens.f, hddmsens.f, sinput.F

Build Instructions

The CMAQv5.0.2 DDM3D installation includes a build script for compiling a version of the CCTM instrumented with DDM. For installing CMAQ-DDM, first download, install, and build the base version of the model. Then download the CMAQ DDM3D tar file and untar into the CMAQv5.0.2 home directory: 

cd $M3HOME/../
tar xvzf CMAQv5.0.2_DDM3D.Apr2014.tar.gz

Use the bldit.cctm.ddm script as you would the base cctm build script. 

cd $M3HOME/scripts/cctm_ddm
./bldit.cctm.ddm |& tee bldit.cctm.ddm.log

Note that you will need to have the libraries (I/O API, netCDF, MPI, Stenex, and Pario) and model builder (bldmake) required by the base model to compile this version of the code. See the base model README for instructions on building these components.

Run Instructions

A sample run script is provided in the CMAQ DDM3D release package under $M3HOME/scripts/cctm_ddm. Along with the run time options for the base CCTM, this script includes DDM configuration options shown in Table 1. A DDM control input file is required when DDM3D is activated in the CCTM. Details on this file are included in the following section.

The CMAQ DDM3D test run uses the same input data as the base CMAQv5.0.2 distribution package. To run the CMAQ DDM test case:

  1. Download the base CMAQv5.0.2 distribution, including the model and input data to obtain/prepare inputs for CMAQ DDM.
  2. Run the ICON and BCON processors from the base model package to create initial and boundary conditions input files for the CMAQ DDM test case.
  3. Point the CMAQ DDM run script to the emissions and ICBC data from the base CMAQv5.0.2 distribution
  4. Confirm that the run script is pointing to the DDM control input file for the test run
  5. Execute the CMAQ DDM run script the same way that you would run the base model
Table 1. DDM run script settings
Option Settings Description
CTM_DDM3D Y/N Activate the DDM-3D calculations; requires that the CCTM was compiled for DDM simulations
CTM_NPMAX # Number of sensitivity parameters
DDM3D_HIGH Y/N Allow higher order sensitivity parameters
DDM3D_RGN Y/N Use an input file to specify DDM source regions
DDM3D_BCRGN Y/N Use an input file to specify DDM boundary regions
DDM3D_ES Y/N Split the emissions into different categories
DDM3D_RST Y/N Begin sensitivities from a restart file
DDM3D_BCS Y/N Use a sensitivity BC file for nested simulations
SEN_INPUT Name of the sensitivity control file

CMAQ DDM-3D Input/Output Data

Users must specify the DDM3D sensitivity parameters in the DDM Control File (SEN_INPUT).

DDM Control File (SEN_INPUT) Description

The DDM Control File accommodates various types of sensitivity configuration parameters for CMAQ DDM3D simulations, including the tagging of multiple emission sources. As proper formatting of this file is required, users are referred to the sample control file provided with the release for formatting examples. Sample control file packets are shown below.

Calculate the sensitivity to total emissions of a particular species (SO2 in this example): 

   SENNAME     
    EMIS
     TOTA
    SPECIES
     SO2

Calculate the sensitivity to emissions from gridded files (2D or 3D). The keyword "GRID" is followed by an integer (1 in this example) that defines the number of files to use (in a sum). One or more environment variables then follow that point to the emissions filename(s) (EGRIDFILE1...EGRIDFILE#). These environment variables, with the full path to the files, must be defined in the run script: 

   SENNAME     
    EMIS
     GRID
     1
     EGRIDFILE1
    SPECIES
     SO2

Calculate the sensitivity to emissions from inline point sources. The keyword "PT3D" in this example is followed by an integer (2) that defines the number of stack/surface file pairs. One or more environment variables then follow that point to the emissions filename(s) (PT3DSTACK1...PT3DSTACK#, PT3DFILE1...PT3DFILE#). These environment variables, with the full path to the files, must be defined in the runscript. The stack file variable (PT3DSTACK) must appear directly above the corresponding surface emissions file variable (PT3DFILE): 

   SENNAME     
    EMIS
     PT3D
     2
     PT3DSTACK1
     PT3DFILE1
     PT3DSTACK2
     PT3DFILE2
    SPECIES
     SO2

Calculate the sensitivity to inline biogenic emissions: 

   SENNAME     
    EMIS
     BEIS
    SPECIES
     ISOP

Several sensitivities can be calculated in one simulation. In the example below, there are four sensitivities defined in this control file. In the first (EMISSO2), DDM sensitivities would be calculated to emissions of SO2 from one gridded emissions file and two point source emissions files together. In the second (EMISNOX), DDM sensitivities would be calculated to emissions of NOx (NO+NO2). In the third (2ENOX), higher order DDM3D sensitivities would be calculated to NOx emissions. In the fourth (RATE1), DDM sensitivities would be calculated to the rate of reaction 1 in the photochemical mechanism. 

   EMISSO2     
    EMIS
     GRID
     1
     EGRIDFILE1
     PT3D
     2
     PT3DSTACK1
     PT3DFILE1
     PT3DSTACK2
     PT3DFILE2
    SPECIES
     SO2

   EMISNOX
    EMIS
    SPECIES
     NO
     NO2

   2ENOX
    HIGH
    EMISNOX
    EMISNOX

   RATE1
    RATE
    REACTION
     1

CMAQ DDM is flexible in the number of files that the code can handle and also allows for expansion to other types of emissions (currently lightning and dust are being implemented).

DDM Control File Format

For each sensitivity:

  1. (mandatory) The first line is the name of the sensitivity parameter; any 8-character name of the user's choosing, no leading spaces
  2. (mandatory) The next line specifies the type of sensitivity (One leading space followed by 4 capitalized characters)
    1. EMIS: Emissions
    2. INIT: Initial Conditions
    3. BOUN: Boundary Conditions
    4. RATE: Reaction rate
    5. HIGH: Higher-order sensitivity.
  3. (mandatory)
    1. For EMIS, INIT, or BOUN sensitivity: The term ' SPECIES' (all-cap, one leading space) must appear next.
    2. For RATE sensitivity: The term ' REACTION' (all-cap, one leading space must appear next.
    3. For HIGH sensitivity: The next 2 lines must each be one leading space followed by the name of the sensitivity to which we're taking higher order sensitivity. That name must have already been defined as the name of a sensitivity parameter. No further information should be defined for a higher-order sensitivity parameter.
  4. (mandatory)
    1. For EMIS, INIT, or BOUN sensitivity: Specify one or more species. Names must have two leading spaces and then exactly match a species from $M3MODEL/include/release/saprc99_ae3_aq/GC_SPC.EXT.
    2. For RATE sensitivity: Specify one or more reactions. Names must have two leading spaces and then exactly match the _label_ from mech.def (also in RXDT.EXT).
  5. (optional) The term ' AMOUNT' (all-cap, one leading space). This may be used only for emissions (EMIS). After ' AMOUNT', the next line may either be:
    1. a positive real number to set the hourly amount of emissions
    2. a negative number, followed by 24 numbers which specify the hourly emissions rates.
      1. NOTE: All numbers must be followed by two leading spaces.
      2. NOTE2: Amount is the emission rate from each gridcell of the desired region (as specified by GRIDCELL and/or REGION).
      3. NOTE3: If amount is specified, amount numbers must be given for each species listed under SPECIES. Either 1 amount number (for a continuous, constant amount) or 25 amount numbers (a negative followed by 24 hourly values) must be specified FOR EACH SPECIES.
      4. NOTE4: AMOUNT is assumed to be a ground-level emission (layer 1). The LAYER term (below) must be used to change this if the desired emitting gridcell or region is not layer 1. DDM is not currently set up to allow "AMOUNT" to be used with emissions into more than one layer.
      5. DEFAULT: sensitivity to emissions is assessed relative to 100% of the emissions inventory.
  6. (optional) The term ' LAYER' (all-cap, 2 leading spaces). Can be used only following AMOUNT. If this term is used, next line must give an integer (3-leading spaces) of the layer in which emissions are released. Only one layer may be set. DEFAULT: AMOUNT is assumed to be a ground-level emission (layer 1).
  7. (optional) The term ' DATE' (all-cap, one leading space). If this term is used, the next line must give an integer (2-leading spaces) saying how many dates are desired. The following line(s) must give the datenumbers that are desired, one date per line (yyyyddd format). DEFAULT: all dates will be used.
  8. (optional) The term ' TIME' (all-cap, one leading space). If this term is used, the next line must contain two numbers (two leading spaces, hhmmss, space, hhmmss). The numbers specify the beginning and end time of the desired interval. To straddle midnight, the first number may be later than the second number. DEFAULT: all times will be used.
  9. (optional) The following three terms are used to specify IREGION, which defines the region over which a sensitivity parameter applies. If more than one of the following choices are used, IREGION will combine the regions, gridcells and corner-regions specified. DEFAULT: If neither REGIONS nor GRIDCELLS nor CORNERS nor CIRCLES are specified, domainwide is assumed. NOTE: If multiple forms are used, they must be specified in the order REGIONS, GRIDCELLS, CORNERS, then CIRCLES.
    1. The term ' REGIONS' (all-cap, one leading space). If this term is used, the next line must give an integer (2-leading spaces) number of regions to be defined. The following lines are used to specify regions from a regions netcdf file, and must exactly match the region name (2-leading spaces).
    2. The term ' GRIDCELLS' (all-cap, one leading space). If this term is used, the next line must give an integer (2-leading spaces) number of gridcells to be defined. The following lines specify one gridcell per line with format __##_##_## i.e., 2 leading spaces, 2-digit column number, space, 2-digit row number, space, 2-digit level number. Use 99 for the level number to include all levels.
    3. The term ' CORNERS' (all-cap, one leading space). If this term is used, the next line must give an integer (2-leading spaces) number of rectangular zones to be defined. The following line(s) must, for each zone, give 6 integers in the format ' C1 C2 R1 R2 L1 L2' (all 2 digit numbers, 2 leading spaces, 1 space between each number). The numbers represent a region bounded by these minimum and maximum columns numbers (C1,C2), row numbers (R1,R2), and layer numbers (L1,L2).
    4. The term ' CIRCLES' (all-cap, one leading space). If this term is used, the next line must give an integer number of circular (or ring- shaped) zones to be defined. The following line must give the gridsize in km. The following line(s) must, for each circular/ring zone, give 4 numbers in a single line: COL_CENTER, ROW_CENTER, MINRAD(in km), MAXRAD(in km). Cells will be included in the ring iff the distance from that cell to the center cell is .GE. MINRAD, and .LE. MAXRAD.
  10. A line 'END' (no leading spaces) signifies the end of the list. A line with no leading spaces and any other name is interpreted as a new sensitivity parameter (return to step 1).
    1. NOTE1: This list must be consistent with the max # of sens parameters (NPMAX) set in the runscript.
    2. NOTE2: For better understanding of how this file is read, or to modify/add features, look at sinput.F in the CMAQ-DDM code.


DDM Input/Output Files

With the exception of the control file, CMAQ-DDM-3D requires the same input files as a normal CMAQ run. Additional input files may be required depending on the choice of calculated sensitivity parameters. The following table includes a list of all possible files specific to sensitivity calculations.

Files Specific to DDM-3D Simulations
File Type Contains Base model analog
ASENS Output Averaged hourly sensitivities. List defined by 'AVG_CONC_SPCS' variable in the run script. ACONC
SENGRID Output Last hour's sensitivity fields to be used as initial conditions for the following time period CGRID
SENWDEP Output Sensitivities of wet deposited species WETDEP1
SENDDEP Output Sensitivities of dry deposited species DRYDEP
REGIONS Input Regional definitions N/A
EGRIDFILE1 Input Gridded emissions file 1 N/A
EGRIDFILE2 Input Gridded emissions file 2 N/A
EGRIDFILEn Input Gridded emissions file n N/A
PT3DFILE1 Input Inline point source emissions file 1 N/A
PT3DFILE2 Input Inline point source emissions file 2 N/A
PT3DFILEn Input Inline point source emissions file n N/A
PT3DSTACK1 Input Inline point source stack groups file 1 N/A
PT3DSTACK2 Input Inline point source stack groups file 2 N/A
PT3DSTACKn Input Inline point source stack groups file n N/A
BNDY_GASC_S Input Sensitivity field boundary conditions BCON
INIT_GASC_S Input Sensitivity field initial conditions ICON

Summary

DDM has proven to be a very effective tool for air quality studies. This implementation in CMAQ has been done with the intent to provide flexibility and computational efficiency, and also maintain the base CMAQ code structure. CMAQ-DDM has been found to accurately simulate sensitivity of ozone and PM species to initial conditions, boundary conditions, and emissions of precursor species. However, CMAQ-DDM remains a work in progress with known shortcomings and its accuracy has not been tested for all conceivable applications. Any errors should be reported to the contacts provided on the cover page.

References

Cohan, D., Y. Hu, A. Hakami, M. T. Odman, A. Russell, 2002: Implementation of a direct sensitivity method into CMAQ. Models-3 User's Workshop, RTP, North Carolina, October 22, 2002. Available at: www.cmascenter.org/workshop/session5/cohan_abstract.pdf

Cohan, D., Y. Hu, A. Hakami, A. Russell, 2003: Sensitivity Analysis of Ozone in the Southeast. Models-3 User's Workshop, RTP, North Carolina, October 27, 2003. Available at: www.cmascenter.org/2003_workshop/session2/cohan_abstract.pdf

Cohan, D., Y. Hu, A. Hakami, A. Russell, 2005: Nonlinear response of ozone to emissions: source apportionment and sensitivity analysis. Environ. Sci. Technol., 39, 6739-6748.

Cohan, D., D. Tian, Y. Hu, and A. Russell (2006). Control strategy optimization for attainment and exposure mitigation: Case study for ozone in Macon, Georgia. Environmental Management, 38, 451-462.

Cohan, D., Y. Hu, and A. Russell (2006). Dependence of ozone sensitivity analysis on grid resolution. Atmospheric Environment, 40, 126-135.

Dunker, A., 1981: Calculation of sensitivity coefficients for complex atmospheric models. Atmos. Environ., 15, 1155-1161.

Dunker, A. 1984: The decoupled direct method for calculating sensitivity coefficients in chemical kinetics. J. Chem. Phys., 81, 2385-2393.

Dunker, A., G. Yarwood, J. Ortmann, and G. Wilson, 2002: The decoupled direct method for sensitivity analysis in a three-dimensional air quality model 'Implementation, accuracy, and efficiency. Environ. Sci. Technol., 36, 2965-2976.

Napelenok, S., D. Cohan, Y. Hu, A. Russell, 2006: Decoupled direct 3D sensitivity analysis for particulate matter (DDM-3D/PM). Atmos. Environ., 40, 6112-6121.

Napelenok, S., D. Cohan, M.T. Odman, S. Tonse, 2008: Extension and evaluation of sensitivity analysis capabilities in a photochemical model. Environ. Model. & Software., 23(8), 994-999.

Yang, Y-J, J. Wilkinson, and A. Russell, 1997: Fast, direct sensitivity analysis of multidimensional photochemical models. Environ. Sci. Technol, 31, 2859-2868.

Zhang, W., Capps, S. L., Hu, Y., Nenes, A., Napelenok, S. L., and Russell, A. G.: Development of the high-order decoupled direct method in three dimensions for particulate matter: enabling advanced sensitivity analysis in air quality models, Geosci. Model Dev., 5, 355–368, doi:10.5194/gmd-5-355-2012, 2012.

Contact

Sergey L. Napelenok, Atmospheric Modeling and Analysis Division, U.S. EPA

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