Geoscientific Model Development Discussions www.geosci-model-dev-discuss.net 1991-9611 1991-962X 2 1 2009 10.5194/gmdd-2-185-2009 http://www.geosci-model-dev-discuss.net/2/185/2009/ http://www.geosci-model-dev-discuss.net/2/185/2009/gmdd-2-185-2009.html http://www.geosci-model-dev-discuss.net/2/185/2009/gmdd-2-185-2009.pdf 185 207 2009-03-05 Implementation and evaluation of an array of chemical solvers in a global chemical transport model P. Eller K. Singh A. Sandu sandu@cs.vt.edu K. Bowman D. K. Henze M. Lee Department of Computer Science, Virginia Polytechnic Institute and State University, Blacksburg, VA 24060, USA NASA Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena, CA 91109, USA Earth Institute, Columbia University, 2880 Broadway, New York, NY 10025, USA This paper discusses the implementation and performance of an array of gas-phase chemistry solvers for the state-of-the-science GEOS-Chem global chemical transport model. The implementation is based on the Kinetic PreProcessor (KPP). Two perl parsers automatically generate the needed interfaces between GEOS-Chem and KPP, and allow access to the chemical simulation code without any additional programming effort. This work illustrates the potential of KPP to positively impact global chemical transport modeling by providing additional functionality as follows. (1) The user can select a highly efficient numerical integration method from an array of solvers available in the KPP library. (2) KPP offers extreme flexibility for studies that involve changing the chemical mechanism (e.g., a set of additional reactions is automatically translated into efficient code and incorporated into a modified global model). (3) This work provides immediate access to tangent linear, continuous adjoint, and discrete adjoint chemical models, with applications to sensitivity analysis and data assimilation. Carmichael, G. R., Chai, T., Sandu, A., Constantinescu, E. M., and Daescu, D.: Predicting Air Quality Improvements through Advanced Methods to Integrate Models and Measurements, J. Comp. Phys., 227, 3540–3571, 2008. Daescu, D., Sandu, A., and Carmichael, G. R.: Direct and Adjoint Sensitivity Analysis of Chemical Kinetic Systems with KPP: II – Validation and Numerical Experiments, Atmos. Environ., 37, 5097–5114, 2003. Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G. R.: The Kinetic PreProcessor KPP – A Software Environment for Solving Chemical Kinetics, Comp. Chem. Eng., 26(11), 1567–1579, 2002. Errera, Q., Daerden, F., Chabrillat, S., Lambert, J. C., Lahoz, W. A., Viscardy, S., Bonjean, S., and Fonteyn, D.: 4D-Var assimilation of MIPAS chemical observations: ozone and nitrogen dioxide analyses, Atmos. Chem. Phys., 8, 6169–6187, 2008. Errera, Q. and Fonteyn, D: Four-dimensional variational chemical assimilation of CRISTA stratospheric measurements, J. Geos. Phys., 106(D11), 12253–12265, 2001. Hakami, A., Henze, D. K., Seinfeld, J. H., Singh, K., Sandu, A., Kim, S., Byun, D., and Li, Q.: The Adjoint of CMAQ, Environ. Sci. Technol., 41(22), 7807–7817, 2007. Henze, D. K., Hakami, A., and Seinfeld, J. H.: Development of the adjoint of GEOS-Chem, Atmos. Chem. Phys., 7, 2413–2433, 2007. Henze, D. K., Seinfeld, J. H., Ng, N. L., Kroll, J. H., Fu, T.-M., Jacob, D. J., and Heald, C. L.: Global modeling of secondary organic aerosol formation from aromatic hydrocarbons: high- vs. low-yield pathways, Atmos. Chem. Phys., 8, 2405–2420, 2008. Jacobson, M. Z.: Technical Note: Improvement of SMVGEAR II on Vector and Scalar Machines through Absolute Error Tolerance Control, Atmos. Environ., 32, 791–796, 1998. Jacobson, M. Z. and Turco, R.: SMVGEAR: A Sparse-Matrix, Vectorized Gear Code For Atmospheric Models, Atmos. Environ., 28, 273–284, 1994. Kerkweg, A., Sander, R., Tost, H., Jöckel, P., and Lelieveld, J.: Technical Note: Simulation of detailed aerosol chemistry on the global scale using MECCA-AERO, Atmos. Chem. Phys., 7, 2973–2985, 2007. Radhakrishnan, K. and Hindmarsh, A. C.: Description and Use of LSODE, the Livermore Solver for Ordinary Differential Equations, LLNL report UCRL-ID-113855, December 1993. Sandu, A., Daescu, D., and Carmichael, G. R.: Direct and Adjoint Sensitivity Analysis of Chemical Kinetic Systems with KPP: I – Theory and Software Tools, Atmos. Environ., 37, 5083–5096, 2003. Sandu, A. and Sander, R.: Technical note: Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1, Atmos. Chem. Phys., 6, 187–195, 2006. Sandu, A., Verwer, J. G., van Loon, M., Carmichael, G. R., Potra, F. A., Dabdub, D., and Seinfeld, J. H.: Benchmarking stiff ODE solvers for atmospheric chemistry problems I: Implicit versus Explicit, Atmos. Environ., 31, 3151–3166, 1997a. Sandu, A., Verwer, J. G., Blom, J. G., Spee, E. J., Carmichael, G. R., and Potra, F. A.: Benchmarking stiff ODE solvers for atmospheric chemistry problems II: Rosenbrock methods, Atmos. Environ., 31, 3459–3472, 1997b.