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GEOS–CHEM: Code Management and Benchmarking

GEOS–CHEM: Code Management and Benchmarking. Bob Yantosca Software Engineer Atmospheric Chemistry Modeling Group Harvard University GEOS-CHEM Users’ Meeting 04 April 2005. Topics. Recent history of GEOS–CHEM versions Procedure for updating GEOS–CHEM Rules and Responsibilities

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GEOS–CHEM: Code Management and Benchmarking

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  1. GEOS–CHEM:Code Management and Benchmarking Bob Yantosca Software Engineer Atmospheric Chemistry Modeling Group Harvard University GEOS-CHEM Users’ Meeting 04 April 2005

  2. Topics • Recent history of GEOS–CHEM versions • Procedure for updating GEOS–CHEM • Rules and Responsibilities • GEOS–CHEM 1–Year Benchmarks • Future directions • Appendix: Downloading GEOS–CHEM GEOS-CHEM: Code Management and Benchmarking

  3. Part 1 GEOS–CHEM Recent History GEOS-CHEM: Code Management and Benchmarking

  4. Recent History • GEOS–CHEM versions are named vX–YY–ZZ • X is the major version number • This is changed when a new GEOS–CHEM version contains an update that is so revolutionary that it is incompatible with all previous versions. • YY is the the minor version number • This is changed each time the model is released publicly on the GEOS–CHEM website. • ZZ is the release number • This is changed for each “internal release”. Very often when we have many updates to add to GEOS–CHEM; these will be added in several stages so that each internal release can be tested separately. Then after all internal releases have been tested, a public release will be made. GEOS-CHEM: Code Management and Benchmarking

  5. Recent History • GEOS–CHEM version numbers throughout history: • v1–YY, v2–YY, and v3–YY (all prior to 2000) • Ancient history • v4–YY (2000 – 2003) • Denotes the ability to run with GEOS–3 met fields • v5–YY–ZZ (2003) • Denotes the installation of SMVGEAR II • v6–YY–ZZ (2004) • Denotes the ability to run with GEOS–4 met fields • v7–YY–ZZ (Oct 2004 – present) • Denotes new and much improved user interface, updated diagnostics, new emissions, etc… GEOS-CHEM: Code Management and Benchmarking

  6. Recent History • In the last year, GEOS–CHEM development has been particularly rapid. This was mostly driven by: • The need to make G–C compatible with GEOS–4 met fields • The need to add science into G–C for the Near-Real-Time simulations that we would produce for ICARTT • GEOS–4 met fields: • Are produced w/ a different GCM than prior GEOS versions • Are on a hybrid grid and not a pure-sigma grid • Have a different time-stamping scheme than prior GEOS v’s • Required substantial recoding of GEOS–CHEM GEOS-CHEM: Code Management and Benchmarking

  7. Recent History • Updates required for GEOS–4 meteorology • Installed new fvDAS TPCORE transport code(B. Field) • Mass-flux diagnostics had to be totally rewritten • Installed LLNL pressure-fixer for transport (B. Field) • P-fixer “modifies” U & V so that the surface pressure computed from the winds matches the met field pressure read from disk • Installed new convection code from NCAR(S. Wu) • GEOS–4 convection fields are different than GEOS–3 • New scheme (from MATCH) includes updrafts & downdrafts • GEOS–4 also required coding changes in several places… GEOS-CHEM: Code Management and Benchmarking

  8. Recent History • Important Scientific Updates to GEOS–CHEM • Addition of aerosol tracers for full-chemistry & offline runs • Hydrophilic & hydrophobic BC & OC (R. Park) • Secondary organic aerosols (H. Liao & S. Chung, Caltech) • Sea salt aerosols (B. Alexander) • Dust aerosols (D. Fairlie) • New types of emissions • EPA/NEI99 inventory for North America (R. Park & R. Hudman) • NOx, CO, ALK4, ACET, MEK, PRPE, C2H6, C3H8, CH2O, SO2, and SO4 • SO2 emissions from ship exhaust (B. Alexander) • AVHRR LAI can be turned on or off (M. Fu) GEOS-CHEM: Code Management and Benchmarking

  9. Recent History • Coding updates and improvements to GEOS–CHEM • Totally new user interface in v7-yy-zz • All GEOS–CHEM switches are now set in one input file • Timeseries diagnostics updated for ICARTT • Rewritten for consistency • Parallelized with OpenMP for optimal execution • GEOS–CHEM was ported to the SGI/Altix platform • Wetdep and cloud convection now parallelize on Altix • Other improvements • Production & loss diagnostics were cleaned up • Use more allocatable arrays to save memory • Removing LOTS of “historical baggage” GEOS-CHEM: Code Management and Benchmarking

  10. Recent History • Ongoing GEOS–CHEM development … • Mercury simulation (w/ U. Wash) • Recoding for MPI parallelization (w/ JPL) • Creation of a GEOS–CHEM adjoint (w/ U. Toronto, Caltech) • Aerosol microphysics modules (w/ CMU) • Interface with CMAQ model (w/ U. Houston, U. Tenn) • Online data assimilation (w/ GMAO) • GCAP: Interface with GISS–GCM winds (w/ GISS) • And many other projects!! • This requires that we have a clearly-defined procedure for updating GEOS–CHEM!! GEOS-CHEM: Code Management and Benchmarking

  11. Part 2 Updating GEOS–CHEM GEOS-CHEM: Code Management and Benchmarking

  12. Updating GEOS–CHEM • GEOS–CHEM “standard code” is kept at Harvard • Bob Y. is the “Model Programmer” and maintains the “standard” GEOS–CHEM code • Version control is done with a CVS source code repository • Changes from the last released version are documented • All changes to the “standard code” must go through Bob Y. • This prevents divergent versions from floating around • This also ensures the code will be computationally optimized • Each “standard code” release is benchmarked with a 1-month full-chemistry simulation (more on this later) • For some versions we also run a 1-year benchmark simulation GEOS-CHEM: Code Management and Benchmarking

  13. Updating GEOS–CHEM GEOS–CHEM modification process: • Users start by downloading a “standard code” version • Available via GEOS–CHEM web site (see Appendix) • Users add new science into GEOS–CHEM (and test it!) • Please test for 2x2.5, 4x5 (and maybe 1x1) grids • Please test for different met fields (e.g. GEOS–3, GEOS–4) • When revisions are mature, users submit updates to Bob Y. for inclusion in the next “standard code” release • Do not submit unless code is 100% ready to go • Please also include any relevant documentation and required data or other input files GEOS-CHEM: Code Management and Benchmarking

  14. Updating GEOS–CHEM GEOS–CHEM modification process: • Bob Y. will add users’ revisions into the “standard code” • Bob Y. will test the “standard code” with a 1–month full-chemistry benchmark simulation • Benchmark month is 4 x 5 GEOS–3 for July 2001 • Daniel Jacob must approve the 1-month benchmark results • Bob Y. will release the “standard code” and update the documentation on the web site • Notification will be made via GEOS–CHEM mailing list GEOS-CHEM: Code Management and Benchmarking

  15. Updating GEOS–CHEM • Full chemistry benchmark (July 2001) • GEOS-3 meteorology w/ 30 layers @ 4x5 • The following types of plots are created: • Tracer ratios w/ previous version (surface, 500hPa) • Frequency distribution of tracer and AOD ratios • J-Value ratios w/ previous version (surface, 500hPa) • Tracer concentrations (surface, 500hPa) and zonal means • Budgets for Ox and CO; CH3CCl3 lifetime • Emissions table (comparison to previous version) • Aerosol optical depths at surface • Aerosol optical depth ratios (comparison to previous version) • Results are compared to the previously released version GEOS-CHEM: Code Management and Benchmarking

  16. Part 3 Rules and Responsibilities GEOS-CHEM: Code Management and Benchmarking

  17. Rules and Responsibilities • GEOS–CHEM user responsibilities • Maintain communication with other users • Update to new “standard code” versions when available • Do not distribute non-standard code versions • Give credit to developers in publications • Consult documentation pages on the G–C website • Become familiar with debugging techniques • Be resourceful! Try to isolate locations in the code where bugs or errors are encountered before reporting to Bob Y. GEOS-CHEM: Code Management and Benchmarking

  18. Rules and Responsibilities • GEOS–CHEM developer responsibilities • Start from the latest available “standard code” release • Provide new code for future “standard code” releases • Code should adhere to GEOS–CHEM style guide • Provide related data and/or input files: • For 1x1, 2x25 and 4x5 horizontal grids • For GEOS–1, GEOS–STRAT, GEOS–3, and GEOS–4 vert. grids • Also provide any IDL routines etc. used to create these data • Provide PROFUSE documentation for new code & data files! • Your humble “Model Programmer” isn’t a chemist  • Think of future users when writing documentation • Journal references are very helpful to include in source code! GEOS-CHEM: Code Management and Benchmarking

  19. Rules and Responsibilities • GEOS–CHEM users and developers should familiarize themselves with the following: • Fortran 90 • GEOS–CHEM is written in this language • IDL • Visualization tools (e.g. GAMAP) are written in IDL • netCDF, HDF, HDF–EOS files can be read with IDL • Some shell scripting (e.g. tcsh) • Advanced users: Learn Perl! GEOS-CHEM: Code Management and Benchmarking

  20. Rules and Responsibilities • Why is GEOS–CHEM written in Fortran? • Fortran is the de-facto standard for scientific computing • Most existing scientific code is written in Fortran • Fortran is much easier to learn than C, C++, Java, etc. • C can be cryptic; Fortran is more English-like • Fortran was designed for scientific computation • Fortran has more math functions & data types than C • Fortran code optimizes better than C code • Most Fortran compilers are OpenMP compatible • Fortran executes faster than IDL • Fortran 90 brings many improvements over Fortran 77 • You can write structured code with modules GEOS-CHEM: Code Management and Benchmarking

  21. Part 4 1–Year Benchmarks GEOS-CHEM: Code Management and Benchmarking

  22. 1–Year Benchmarks • 1–month GEOS–CHEM benchmarks are useful for: • Tracking changes from one revision to the next • Discovering coding errors • Ensuring code is ported correctly to new platforms • Shortcomings of 1–month benchmarks • 1 month is often not long enough for certain species • It is a model-to-model comparison; not model-to-data GEOS-CHEM: Code Management and Benchmarking

  23. 1–Year Benchmarks • At the last GEOS–CHEM meeting it was decided to also incorporate a 1–year GEOS–CHEM benchmark • GEOS–CHEM versions are compared against observed data • 1–year benchmarks are performed when: • A new version of GEOS–CHEM contains a significant scientific change from a previous version • A new set of GMAO met fields is released and we need to compare how GEOS–CHEM performs w/r/t the previous met fields (e.g. GEOS–4 vs. GEOS–3) GEOS-CHEM: Code Management and Benchmarking

  24. 1–Year Benchmarks • Description of 1–year benchmark simulations: • Coupled NOx–Ox–HC–aerosol simulation • Simulation year: 2001 (with 2000 for spin-up) • Horizontal Resolution: 4° latitude x 5° longitude • Vertical Resolution: • GEOS–3: 30 level pure-sigma grid (lumped from 48 levels) • GEOS–4: 30 level hybrid grid (lumped from 55 levels) • Gas-phase chemical tracers: • NOx, Ox, PAN, CO, Lumped >=C4 Alkanes, ISOP, HNO3, H2O2, MEK, Acetaldehyde, Lumped Aldehyde >=C3, MVK, Methacrolein, PMN, PPN, Lumped Alkyl Nitrate, >=C3 Alkenes, C3H8, HCHO, C2H6, N2O5, HNO4, Methyl Hydro Peroxide GEOS-CHEM: Code Management and Benchmarking

  25. 1–Year Benchmarks • Description of 1–year benchmark simulations: • Aerosol tracers: • DMS, SO2, SO4, MSA, NH3, NH4, NIT, Hydrophilic BC, Hydrophilic OC, Hydrophobic BC, Hydrophobic OC, Dust Aerosol (4 size bins), Sea Salt Aerosol (2 size bins) • Secondary Organic Aerosols: ALPH, LIMO, ALCO, SOA1, SOA2, SOA3, SOG1, SOG2, SOG3 • Chemical Mechanism: • SMVGEAR II (Jacobson et al, 1997), using ~90 chemical species, ~300 kinetic reactions (including rapid recycling of peroxides as well as H2SO4—HNO3—NH3 chemistry), and 51 photolysis reactions • Photolysis Mechanism: • FAST–J algorithm (Wild et al, 2000) GEOS-CHEM: Code Management and Benchmarking

  26. 1–Year Benchmarks • Description of 1–year benchmark simulations: • Operations: • Transport (Lin & Rood, 1996, 1997) • Cloud Convection • GEOS–3: (Lin, 1996) • GEOS–4: (Rasch, 2001) • Boundary Layer Mixing (Allen, 1996) • Emissions • Dry Deposition (Jacob et al, 1995) • Chemistry • SMVGEAR II + aerosol chemistry schemes • Wet Deposition (Jacob et al, 2000) GEOS-CHEM: Code Management and Benchmarking

  27. 1–Year Benchmarks • Description of 1–year benchmark simulations: • Diagnostic output (saved as monthly means): • Optical Depths and Noontime J(O3), J(NO2) • Anthropogenic, biomass, and biogenic emission fluxes • Dry deposition fluxes and velocities • Sources of CO, NOx, and Acetone • Concentrations of chemically produced OH, NO, NO2, HO2 • Tracer concentrations • Chemical production & loss of Ox and CO • Lifetime of Methylchloroform (CH3CCl3) • Selected meteorological quantities (U, V, P, T, etc.) • Air masses, grid box heights GEOS-CHEM: Code Management and Benchmarking

  28. 1–Year Benchmarks • Description of 1–year benchmark simulations: • The following plots are created: • Model vs. aircraft data (several missions) for: • C2H6, C3H8, CO, H2O2, HNO3, NO, O3, PAN • Model CO vs. MOZAIC CO observations • Model CO vs. ship track data • Model column CO from vs. observations • Model CO vs. CMDL CO • Model O3 vs. MOZAIC O3 observations • Model O3 vs. ozonesonde data • Model O3 vs. surface O3 observations GEOS-CHEM: Code Management and Benchmarking

  29. 1–Year Benchmarks • Results from different 1–year benchmark simulations are usually plotted together against observations • Jennifer Logan is in charge of examining 1–year benchmark results • Jennifer will speak about our most recent 1–year benchmark simulations later today. GEOS-CHEM: Code Management and Benchmarking

  30. Part 5 Future Directions GEOS-CHEM: Code Management and Benchmarking

  31. Future Directions • v7–02–04 will be released shortly after this mtg • Option to use EPA / NEI 1999 emissions over USA • Mercury simulation with online ocean fluxes • PBL mixing has been centralized into a single module • Planeflight diag. can now read daily files (a la ICARTT) • Various bug fixes / improvements • GAMAP v2–03 will also be released shortly • Can now read/write to COARDS-compliant netCDF files • Other various improvements and minor fixes GEOS-CHEM: Code Management and Benchmarking

  32. Future Directions • Earth System Model Framework (ESMF) • Is a package of libraries which define “couplings” between models and/or model components • If two models are ESMF compliant then they can “talk” to each other using a common interface • Individual components in the same model may also connect to each other via ESMF interfaces • GEOS–CHEM is amenable to ESMF compliance • It is not ESMF compliant at this moment but… • We will move towards ESMF when the need arises • GEOS–CHEM coding style does not preclude ESMF GEOS-CHEM: Code Management and Benchmarking

  33. Part 6 Appendix GEOS-CHEM: Code Management and Benchmarking

  34. Downloading GEOS–CHEM • We distribute GEOS–CHEM as a complete software package, with the following components: • Source code and Makefiles • Run directories containing user-modifiable input files • Data directories containing emissions etc. files • Directories containing meteorological field files • Web-based documentation • Visualization tools (GAMAP) • These components are available via the Internet • GEOS–CHEM website • FTP server (geos.as.harvard.edu) GEOS-CHEM: Code Management and Benchmarking

  35. Downloading GEOS–CHEM • Source Code • Is available from the GEOS-CHEM Website • http://www-as.harvard.edu/chemistry/trop/geos/ • Click on Model Versions / Get Code and Data in menu • You must supply the proper password • Click on “1-month full chemistry benchmark run package” • This will download GEOS-CHEM.v7-xx-yy.stdrun.tar.gz • Uncompress the file with: • gunzip GEOS-CHEM.v7-xx-yy.stdrun.tar.gz • Extract the contents with: • tar –xvf GEOS-CHEM.v7-xx-yy.stdrun.tar GEOS-CHEM: Code Management and Benchmarking

  36. Downloading GEOS–CHEM • GEOS-CHEM.v7-xx-yy.stdrun.tar contains • Code.v7-xx-yy: Dir w/ GEOS–CHEM source code • IDL:Dir w/ IDL routines used to print benchmark results • run.fullchem.geos3:Run directory with input files and 1-month benchmark results (more on this later!) • GEOS—CHEM supported compilers • SGI MipsPro • Linux: Intel (both PC and Altix versions) and PGI • HP/Compaq • IBM/AIX • Sun/SPARC GEOS-CHEM: Code Management and Benchmarking

  37. Downloading GEOS–CHEM • Run directories • Are also available from the GEOS-CHEM Website • http://www-as.harvard.edu/chemistry/trop/geos/ • Click on Model Versions / Get Code and Data in menu • Supply the user password • Click on “4x5 run directories” or “2x25 run directories” • GEOS-CHEM.v7-xx-yy.rundir4x5.tar.gz • GEOS-CHEM.v7-xx-yy.rundir2x25.tar.gz • Uncompress the files with: • gunzip GEOS-CHEM.v7-xx-yy.rundir4x5.tar.gz, etc… • Extract the contents with: • tar –xvf GEOS-CHEM.v7-xx-yy.rundir4x5.tar, etc… GEOS-CHEM: Code Management and Benchmarking

  38. Downloading GEOS–CHEM • GEOS-CHEM.v7-xx-yy.rundir4x5.tar contains: • run.geos1.4x5: Dir w/ input files for 4x5 GEOS–1 • run.geoss.4x5: Dir w/ input files for 4x5 GEOS–STRAT • run.geos3.4x5: Dir w/ input files for 4x5 GEOS–3 • run.geos4.4x5: Dir w/ input files for 4x5 GEOS–4 • GEOS-CHEM.v7-xx-yy.rundir2x25.tar contains • run.geos1.2x25: Dir w/ input files for 2x2.5 GEOS–1 • run.geoss.2x25: Dir w/ input files for 2x2.5 GEOS–S • run.geos3.2x25: Dir w/ input files for 2x2.5 GEOS–3 • run.geos4.2x25: Dir w/ input files for 2x2.5 GEOS–4 GEOS-CHEM: Code Management and Benchmarking

  39. Downloading GEOS–CHEM • Important input files contained in the GEOS–CHEM run directories: • File for setting GEOS–CHEM simulation options: • input.geos • For SMVGEAR chemistry mechanism: • globchem.dat, mglob.dat, chemga.dat • For FAST-J photolysis: • ratj.d, jv_spec.dat, jv_atms.dat • Files containing initial concentrations • restart.YYYYMMDDHH (e.g. restart.2001010100) GEOS-CHEM: Code Management and Benchmarking

  40. Downloading GEOS–CHEM • GEOS–CHEM data directories • Available via FTP download from geos.as.harvard.edu • Contact Jack Yatteau (jhy@io.harvard.edu) for access • These directories contain “shared” data files (e.g. emissions, etc.) which are too large to fit in individual users’ space • Data directory structure on geos.as.harvard.edu: • /data/GEOS_4x5/: Root-level dir for 4x5 simulation • /data/GEOS_2x2.5/: Root-level dir for 2x2.5 simulation • /data/GEOS_1x1_CH/: Root-level dir for 1x1 China sim. • /data/GEOS_1x1_NA/: Root-level dir for 1x1 N. Am. sim. • Data files are grouped into subdirectories by category GEOS-CHEM: Code Management and Benchmarking

  41. Downloading GEOS–CHEM • GEOS–CHEM met field dirs on geos.as.harvard.edu • 4x5 met field directories: • /data/GEOS_4x5/GEOS_1/YYYY/MM/ • /data/GEOS_4x5/GEOS_S/YYYY/MM/ • /data/GEOS_4x5/GEOS_3/YYYY/MM/ • /data/GEOS_4x5/GEOS_4_v4/YYYY/MM/ • 2 x 2.5 met field directories: • /data/GEOS_4x5/GEOS_1/YYYY/MM/ • /data/GEOS_4x5/GEOS_S/YYYY/MM/ • /data/GEOS_4x5/GEOS_3/YYYY/MM/ • /data/GEOS_4x5/GEOS_4_v4/YYYY/MM/ GEOS-CHEM: Code Management and Benchmarking

  42. Downloading GEOS–CHEM • GEOS–CHEM met field dirs on geos.as.harvard.edu • 1x1 Nested Grid met field directories: • /data/GEOS_1x1_CH/GEOS_3/YYYY/MM/ • /data/GEOS_1x1_NA/GEOS_3/YYYY/MM/ • NOTES: • GEOS–1, GEOS–STRAT, GEOS–3 data files are gzipped • Each month of GEOS–4 data files are stored as a gzipped TAR file in order to save disk space GEOS-CHEM: Code Management and Benchmarking

  43. Downloading GEOS–CHEM • Visualization tools • GAMAP: Global Atmospheric Model Analysis Package • Suite of routines written in IDL • Requires IDL version 5.3 or higher • GAMAP routines can be downloaded via the web • http://www-as.harvard.edu/chemistry/trop/gamap/ • Online documentation is also available at this website • Advantages of using GAMAP • Tested on both PC’s and Unix machines; is very stable • You can use GAMAP routines with other IDL code • IDL has very powerful mapping/imaging capabilities • Routines are provided for reading HDF, HDF–EOS, netCDF files GEOS-CHEM: Code Management and Benchmarking

  44. Downloading GEOS–CHEM • Advantages of using GAMAP • GAMAP contains a user-friendly menu-driven interface • GAMAP has been tested on PC’s and Unix machines • You can combine GAMAP routines with other IDL code • Advantages of using IDL • IDL has very powerful mapping/imaging capabilities • IDL has routines to read HDF, HDF–EOS, netCDF files • You can develop an interactive web interface for GAMAP with IDL–ION software (sold separately!) • See our near-real-time web page (L. Jaegle) GEOS-CHEM: Code Management and Benchmarking

  45. Downloading GEOS–CHEM • Web-based documentation • Available through the GEOS–CHEM website • http://www-as.harvard.edu/chemistry/trop/geos/ • Click on the Documentation section of the main menu • Types of documentation • GEOS–CHEM Frequently-Asked Questions • GEOS–CHEM Online Manual • GEOS–CHEM Style Guide GEOS-CHEM: Code Management and Benchmarking

  46. Downloading GEOS–CHEM • GEOS–CHEM Frequently-Asked Questions • What’s new in GEOS–CHEM? • What kinds of simulations can G–C perform? • What is the horizontal and vertical resolution of G–C? • What kinds of met fields can be used with G–C? • What diagnostic quantities can be archived w/ G–C? • How is the chemistry mechanism defined in G–C? GEOS-CHEM: Code Management and Benchmarking

  47. Downloading GEOS–CHEM • GEOS–CHEM Online Manual • Introduction • Installation and compilation • Coding: Practice and style • F90 modules • Parallelization • Files in the shared data directories • Short description of files and their creators • References • Files in the run directories • Debugging GEOS-CHEM: Code Management and Benchmarking

  48. Downloading GEOS–CHEM • GEOS–CHEM Style Guide • Guidelines for writing readable, well-documented code • Headers, declarations, indentations, use of white space • New language features of Fortran 90 (including modules) • Fixed-format vs. free-format • Numeric and character data types used in GEOS–CHEM • Converting from number to character and vice versa • Math optimizations • DO Loops GEOS-CHEM: Code Management and Benchmarking

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