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Exascale computing systems are soon to emerge, which will pose great challenges on the huge gap between computing and I/O performance. Many large-scale scientific applications play an important role in our daily life. The huge amounts of data generated by such applications require highly parallel and efficient I/O management policies. In this paper, we adopt a mission-critical scientific application, GEOS-5, as a case to profile and analyze the communication and I/O issues that are preventing applications from fully utilizing the underlying parallel storage systems. Through in-detail architectural and experimental characterization, we observe that current legacy I/O schemes incur significant network communication overheads and are unable to fully parallelize the data access, thus degrading applications' I/O performance and scalability. To address these inefficiencies, we redesign its I/O framework along with a set of parallel I/O techniques to achieve high scalability and performance. Evaluation results on the NASA discover cluster show that our optimization of GEOS-5 with ADIOS has led to significant performance improvements compared to the original GEOS-5 implementation.

In the era of petascale computing, more scientific applications are being deployed on leadership scale computing platforms to enhance the scientific productivity. Many I/O techniques have been designed to address the growing I/O bottleneck on large-scale systems by handling massive scientific data in a holistic manner. While such techniques have been leveraged in a wide range of applications, they have not been shown as adequate for many mission critical applications, particularly in data post-processing stage. One of the examples is that some scientific applications generate datasets composed of a vast amount of small data elements that are organized along many spatial and temporal dimensions but require sophisticated data analytics on one or more dimensions. Including such dimensional knowledge into data organization can be beneficial to the efficiency of data post-processing, which is often missing from exiting I/O techniques. In this study, we propose a novel I/O scheme named STAR (Spatial and Temporal AggRegation) to enable high performance data queries for scientific analytics. STAR is able to dive into the massive data, identify the spatial and temporal relationships among data variables, and accordingly organize them into an optimized multi-dimensional data structure before storing to the storage. This technique not only facilitates the common access patterns of data analytics, but also further reduces the application turnaround time. In particular, STAR is able to enable efficient data queries along the time dimension, a practice common in scientific analytics but not yet supported by existing I/O techniques. In our case study with a critical climate modeling application GEOS-5, the experimental results on Jaguar supercomputer demonstrate an improvement up to 73 times for the read performance compared to the original I/O method.

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of both planetary boundary layer (PBL) and land surface temperature and moisture budgets, as well as controlling feedbacks with clouds and precipitation that lead to the persistence of dry and wet regimes. Recent efforts to quantify the strength of L-A coupling in prediction models have produced diagnostics that integrate across both the land and PBL components of the system. In this study, we examine the impact of improved specification of land surface states, anomalies, and fluxes on coupled WRF forecasts during the summers of extreme dry (2006) and wet (2007) land surface conditions in the U.S. Southern Great Plains. The improved land initialization and surface flux parameterizations are obtained through the use of a new optimization and uncertainty estimation module in NASA's Land Information System (LIS-OPT/UE), whereby parameter sets are calibrated in the Noah land surface model and classified according to a land cover and soil type mapping of the observation sites to the full model domain. The impact of calibrated parameters on the a) spinup of the land surface used as initial conditions, and b) heat and moisture states and fluxes of the coupled WRF simulations are then assessed in terms of ambient weather and land-atmosphere coupling along with measures of uncertainty propagation into the forecasts. In addition, the sensitivity of this approach to the period of calibration (dry, wet, average) is investigated. Finally, tradeoffs of computational tractability and scientific validity, and the potential for combining this approach with satellite remote sensing data are also discussed.

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of both planetary boundary layer (PBL) and land surface heat and moisture budgets, as well as controlling feedbacks with clouds and precipitation that lead to the persistence of dry and wet regimes. Recent efforts to quantify the strength of L-A coupling in prediction models have produced diagnostics that integrate across both the land and PBL components of the system. In this study, we examine the impact of improved specification of land surface states, anomalies, and fluxes on coupled WRF forecasts during the summers of extreme dry and wet land surface conditions in the U.S. Southern Great Plains. The improved land initialization and surface flux parameterizations are obtained through calibration of the Noah land surface model using the new optimization and uncertainty estimation subsystem in NASA's Land Information System (LIS-OPT/UE). The impact of the calibration on the a) spinup of the land surface used as initial conditions, and b) the simulated heat and moisture states and fluxes of the coupled WRF simulations is then assessed. Changes in ambient weather and land-atmosphere coupling are evaluated along with measures of uncertainty propagation into the forecasts. In addition, the sensitivity of this approach to the period of calibration (dry, wet, average) is investigated. Results indicate that the offline calibration leads to systematic improvements in land-PBL fluxes and near-surface temperature and humidity, and in the process provide guidance on the questions of what, how, and when to calibrate land surface models for coupled model prediction.

Land-Atmosphere coupling is typically designed and implemented independently for physical (e.g. water and energy) and chemical (e.g. biogenic emissions and surface depositions)-based models and applications. Differences in scale, data requirements, and physics thus limit the ability of Earth System models to be fully coupled in a consistent manner. In order for the physical-chemical-biological coupling to be complete, treatment of the land in terms of surface classification, condition, fluxes, and emissions must be considered simultaneously and coherently across all components. In this study, we investigate a coupling strategy for the NASA-Unified Weather Research and Forecasting (NU-WRF) model that incorporates the traditionally disparate fluxes of water and energy through NASA's LIS (Land Information System) and biogenic emissions through BEIS (Biogenic Emissions Inventory System) and MEGAN (Model of Emissions of Gases and Aerosols from Nature) into the atmosphere. In doing so, inconsistencies across model inputs and parameter data are resolved such that the emissions from a particular plant species are consistent with the heat and moisture fluxes calculated for that land cover type. In turn, the response of the atmospheric turbulence and mixing in the planetary boundary layer (PBL) acts on the identical surface type, fluxes, and emissions for each. In addition, the coupling of dust emission within the NU-WRF system is performed in order to ensure consistency and to maximize the benefit of high-resolution land representation in LIS. The impacts of those self-consistent components on' the simulation of atmospheric aerosols are then evaluated through the WRF-Chem-GOCART (Goddard Chemistry Aerosol Radiation and Transport) model. Overall, this ambitious project highlights the current difficulties and future potential of fully coupled. components. in Earth System models, and underscores the importance of the iLEAPS community in supporting improved knowledge of processes and innovative approaches for models and observations.

Unconventional multi- and many-core processors (e.g. IBM (R) Cell B.E.(TM) and NVIDIA (R) GPU) have emerged as effective accelerators in trial climate and weather simulations. Yet these climate and weather models typically run on parallel computers with conventional processors (e.g. Intel, AMD, and IBM) using Message Passing Interface. To address challenges involved in efficiently and easily connecting accelerators to parallel computers, we investigated using IBM's Dynamic Application Virtualization (TM) (IBM DAV) software in a prototype hybrid computing system with representative climate and weather model components. The hybrid system comprises two Intel blades and two IBM QS22 Cell B.E. blades, connected with both InfiniBand(R) (IB) and 1-Gigabit Ethernet. The system significantly accelerates a solar radiation model component by offloading compute-intensive calculations to the Cell blades. Systematic tests show that IBM DAV can seamlessly offload compute-intensive calculations from Intel blades to Cell B.E. blades in a scalable, load-balanced manner. However, noticeable communication overhead was observed, mainly due to IP over the IB protocol. Full utilization of IB Sockets Direct Protocol and the lower latency production version of IBM DAV will reduce this overhead.

A software utility tool has been designed to alleviate file system I/O performance bottlenecks to which many high-end computing (HEC) applications fall prey because of the relatively large volume of data generated for a given amount of computational work. In an effort to reduce computing resource waste, and to improve sustained performance of these HEC applications, a lightweight software utility has been designed to circumvent bandwidth limitations of typical HEC file systems by exploiting the faster inter-processor bandwidth to move output data from compute nodes to designated I/O nodes as quickly as possible, thereby minimizing the I/O wait time. This utility has successfully demonstrated a significant performance improvement within a major NASA weather application.

Unconventional multi-core processors (e.g., IBM Cell B/E and NYIDIDA GPU) have emerged as accelerators in climate simulation. However, climate models typically run on parallel computers with conventional processors (e.g., Intel and AMD) using MPI. Connecting accelerators to this architecture efficiently and easily becomes a critical issue. When using MPI for connection, we identified two challenges: (1) identical MPI implementation is required in both systems, and; (2) existing MPI code must be modified to accommodate the accelerators. In response, we have extended and deployed IBM Dynamic Application Virtualization (DAV) in a hybrid computing prototype system (one blade with two Intel quad-core processors, two IBM QS22 Cell blades, connected with Infiniband), allowing for seamlessly offloading compute-intensive functions to remote, heterogeneous accelerators in a scalable, load-balanced manner. Currently, a climate solar radiation model running with multiple MPI processes has been offloaded to multiple Cell blades with approx.10% network overhead.

As Earth science applications grow increasingly complex over time, maintenance of such software becomes a significant challenge. In general, the software subsystems were designed, implemented and integrated (over an extended period of time) by different groups that did not follow the same software design standard. The objective was understandably to obtain scientific results quickly, but this goal was often achieved at the expense of good software practices. With that pattern of development, the cost of incremental changes to the applications grow ominously large. This increase in effort, tends to squeeze development resources and largely prevent any systematic attempt to reintroduce better software practices and thereby enhance the maintainability of the software. In this paper, we present the process we used to incrementally refactor and componentize the Global Modeling Initiative code to make it more understandable, maintainable, flexible and extensible. The resulting product not only preserves the scientific integrity of the original code but also extends the capabilities of the code for several applications.

NASA is interested in the performance and cost benefits for adapting its applications to the IBM Cell processor. However, its 256KB local memory per SPE and the new communication mechanism, make it very challenging to port an application. We selected the solar radiation component of the NASA GEOS-5 climate model, which: (1) is representative of column physics (approximately 50% computational time), (2) has a high computational load relative to transferring data from and to main memory, (3) performs independent calculations across multiple columns. We converted the baseline code (single-precision, Fortran) to C and ported it with manually SIMDizing 4 independent columns and found that a Cell with 8 SPEs can process 2274 columns per second. Compared with the baseline results, the Cell is approximately 5.2X, approximately 8.2X, approximately 15.1X faster than a core on Intel Woodcrest, Dempsey, and Itanium2, respectively. We believe this dramatic performance improvement makes a hybrid cluster with Cell and traditional nodes competitive.

A coupling toolkit has been developed to reduce the complexity of model component coupling, in particular among hierarchical model components. The toolkit provides the services of data registration, data matching, data filtering, and model component coupling. In addition, it can generate diagrams to reveal the "producer"-to-"consumer" relations among the components. We have tested this toolkit with the operational NASA Goddard Earth Observing System (GEOS-5), which is built on the Earth System Modeling Framework (ESMF) and consists of several-level Earth system components.