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NASA NTRS2006

Simulated convective systems using a cloud resolving model: Impact of large-scale temperature and moisture forcing using observations and GEOS-3 reanalysis

The GCE (Goddard Cumulus Ensemble) model, which has been developed and improved at NASA Goddard Space Flight Center over the past two decades, is considered as one of the finer and state-of-the-art CRMs (Cloud Resolving Models) in the research community. As the chosen CRM for a NASA Interdisciplinary Science (IDS) Project, GCE has recently been successfully upgraded into an MPI (Message Passing Interface) version with which great improvement has been achieved in computational efficiency, scalability, and portability. By basically using the large-scale temperature and moisture advective forcing, as well as the temperature, water vapor and wind fields obtained from TRMM (Tropical Rainfall Measuring Mission) field experiments such as SCSMEX (South China Sea Monsoon Experiment) and KWAJEX (Kwajalein Experiment), our recent 2-D and 3-D GCE simulations were able to capture detailed convective systems typical of the targeted (simulated) regions. The GEOS-3 [Goddard EOS (Earth Observing System) Version-3] reanalysis data have also been proposed and successfully implemented for usage in the proposed/performed GCE long-term simulations (i.e., aiming at producing massive simulated cloud data -- Cloud Library) in compensating the scarcity of real field experimental data in both time and space (location). Preliminary 2-D or 3-D pilot results using GEOS-3 data have generally showed good qualitative agreement (yet some quantitative difference) with the respective numerical results using the SCSMEX observations. The first objective of this paper is to ensure the GEOS-3 data quality by comparing the model results obtained from several pairs of simulations using the real observations and GEOS-3 reanalysis data. The different large-scale advective forcing obtained from these two kinds of resources (i.e., sounding observations and GEOS-3 reanalysis) has been considered as a major critical factor in producing various model results. The second objective of this paper is therefore to investigate and present such an impact of large-scale forcing on various modeled quantities (such as hydrometeors, rainfall, and etc.). A third objective is to validate the overall GCE 3-D model performance by comparing the numerical results with sounding observations, as well as available satellite retrievals.

Shie, C.-L.↗
NASA NTRS2003

Eigensolver for a Sparse, Large Hermitian Matrix

A parallel-processing computer program finds a few eigenvalues in a sparse Hermitian matrix that contains as many as 100 million diagonal elements. This program finds the eigenvalues faster, using less memory, than do other, comparable eigensolver programs. This program implements a Lanczos algorithm in the American National Standards Institute/ International Organization for Standardization (ANSI/ISO) C computing language, using the Message Passing Interface (MPI) standard to complement an eigensolver in PARPACK. [PARPACK (Parallel Arnoldi Package) is an extension, to parallel-processing computer architectures, of ARPACK (Arnoldi Package), which is a collection of Fortran 77 subroutines that solve large-scale eigenvalue problems.] The eigensolver runs on Beowulf clusters of computers at the Jet Propulsion Laboratory (JPL).

Tisdale, E. Robert↗
NASA NTRS2011

High-Performance Data Analysis Tools for Sun-Earth Connection Missions

The data analysis tool of choice for many Sun-Earth Connection missions is the Interactive Data Language (IDL) by ITT VIS. The increasing amount of data produced by these missions and the increasing complexity of image processing algorithms requires access to higher computing power. Parallel computing is a cost-effective way to increase the speed of computation, but algorithms oftentimes have to be modified to take advantage of parallel systems. Enhancing IDL to work on clusters gives scientists access to increased performance in a familiar programming environment. The goal of this project was to enable IDL applications to benefit from both computing clusters as well as graphics processing units (GPUs) for accelerating data analysis tasks. The tool suite developed in this project enables scientists now to solve demanding data analysis problems in IDL that previously required specialized software, and it allows them to be solved orders of magnitude faster than on conventional PCs. The tool suite consists of three components: (1) TaskDL, a software tool that simplifies the creation and management of task farms, collections of tasks that can be processed independently and require only small amounts of data communication; (2) mpiDL, a tool that allows IDL developers to use the Message Passing Interface (MPI) inside IDL for problems that require large amounts of data to be exchanged among multiple processors; and (3) GPULib, a tool that simplifies the use of GPUs as mathematical coprocessors from within IDL. mpiDL is unique in its support for the full MPI standard and its support of a broad range of MPI implementations. GPULib is unique in enabling users to take advantage of an inexpensive piece of hardware, possibly already installed in their computer, and achieve orders of magnitude faster execution time for numerically complex algorithms. TaskDL enables the simple setup and management of task farms on compute clusters. The products developed in this project have the potential to interact, so one can build a cluster of PCs, each equipped with a GPU, and use mpiDL to communicate between the nodes and GPULib to accelerate the computations on each node.

Messmer, Peter↗
NASA NTRS2012

LEGION: Lightweight Expandable Group of Independently Operating Nodes

LEGION is a lightweight C-language software library that enables distributed asynchronous data processing with a loosely coupled set of compute nodes. Loosely coupled means that a node can offer itself in service to a larger task at any time and can withdraw itself from service at any time, provided it is not actively engaged in an assignment. The main program, i.e., the one attempting to solve the larger task, does not need to know up front which nodes will be available, how many nodes will be available, or at what times the nodes will be available, which is normally the case in a "volunteer computing" framework. The LEGION software accomplishes its goals by providing message-based, inter-process communication similar to MPI (message passing interface), but without the tight coupling requirements. The software is lightweight and easy to install as it is written in standard C with no exotic library dependencies. LEGION has been demonstrated in a challenging planetary science application in which a machine learning system is used in closed-loop fashion to efficiently explore the input parameter space of a complex numerical simulation. The machine learning system decides which jobs to run through the simulator; then, through LEGION calls, the system farms those jobs out to a collection of compute nodes, retrieves the job results as they become available, and updates a predictive model of how the simulator maps inputs to outputs. The machine learning system decides which new set of jobs would be most informative to run given the results so far; this basic loop is repeated until sufficient insight into the physical system modeled by the simulator is obtained.

Burl, Michael C.↗
NASA NTRS2013

Spectral Element Method for the Simulation of Unsteady Compressible Flows

This work uses a discontinuous-Galerkin spectral-element method (DGSEM) to solve the compressible Navier-Stokes equations [1{3]. The inviscid ux is computed using the approximate Riemann solver of Roe [4]. The viscous fluxes are computed using the second form of Bassi and Rebay (BR2) [5] in a manner consistent with the spectral-element approximation. The method of lines with the classical 4th-order explicit Runge-Kutta scheme is used for time integration. Results for polynomial orders up to p = 15 (16th order) are presented. The code is parallelized using the Message Passing Interface (MPI). The computations presented in this work are performed using the Sandy Bridge nodes of the NASA Pleiades supercomputer at NASA Ames Research Center. Each Sandy Bridge node consists of 2 eight-core Intel Xeon E5-2670 processors with a clock speed of 2.6Ghz and 2GB per core memory. On a Sandy Bridge node the Tau Benchmark [6] runs in a time of 7.6s.

Diosady, Laslo Tibor↗
NASA NTRS2015

Development of a Grid-Independent Geos-Chem Chemical Transport Model (v9-02) as an Atmospheric Chemistry Module for Earth System Models

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOSChem scientific code, permitting the exact same GEOSChem code to be used as an ESM module or as a standalone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS- 5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

CTM↗
NASA NTRS2017

GEOS Atmospheric Model: Challenges at Exascale

The Goddard Earth Observing System (GEOS) model at NASA's Global Modeling and Assimilation Office (GMAO) is used to simulate the multi-scale variability of the Earth's weather and climate, and is used primarily to assimilate conventional and satellite-based observations for weather forecasting and reanalysis. In addition, assimilations coupled to an ocean model are used for longer-term forecasting (e.g., El Nino) on seasonal to interannual times-scales. The GMAO's research activities, including system development, focus on numerous time and space scales, as detailed on the GMAO website, where they are tabbed under five major themes: Weather Analysis and Prediction; Seasonal-Decadal Analysis and Prediction; Reanalysis; Global Mesoscale Modeling, and Observing System Science. A brief description of the GEOS systems can also be found at the GMAO website. GEOS executes as a collection of earth system components connected through the Earth System Modeling Framework (ESMF). The ESMF layer is supplemented with the MAPL (Modeling, Analysis, and Prediction Layer) software toolkit developed at the GMAO, which facilitates the organization of the computational components into a hierarchical architecture. GEOS systems run in parallel using a horizontal decomposition of the Earth's sphere into processing elements (PEs). Communication between PEs is primarily through a message passing framework, using the message passing interface (MPI), and through explicit use of node-level shared memory access via the SHMEM (Symmetric Hierarchical Memory access) protocol. Production GEOS weather prediction systems currently run at 12.5-kilometer horizontal resolution with 72 vertical levels decomposed into PEs associated with 5,400 MPI processes. Research GEOS systems run at resolutions as fine as 1.5 kilometers globally using as many as 30,000 MPI processes. Looking forward, these systems can be expected to see a 2 times increase in horizontal resolution every two to three years, as well as less frequent increases in vertical resolution. Coupling these resolution changes with increases in complexity, the computational demands on the GEOS production and research systems should easily increase 100-fold over the next five years. Currently, our 12.5 kilometer weather prediction system narrowly meets the time-to-solution demands of a near-real-time production system. Work is now in progress to take advantage of a hybrid MPI-OpenMP parallelism strategy, in an attempt to achieve a modest two-fold speed-up to accommodate an immediate demand due to increased scientific complexity and an increase in vertical resolution. Pursuing demands that require a 10- to 100-fold increases or more, however, would require a detailed exploration of the computational profile of GEOS, as well as targeted solutions using more advanced high-performance computing technologies. Increased computing demands of 100-fold will be required within five years based on anticipated changes in the GEOS production systems, increases of 1000-fold can be anticipated over the next ten years.

ESMF↗
NASA NTRS2016

Enhancing Application Performance Using Mini-Apps: Comparison of Hybrid Parallel Programming Paradigms

In this work, several mini-apps have been created to enhance a real-world application performance, namely the VULCAN code for complex flow analysis developed at the NASA Langley Research Center. These mini-apps explore hybrid parallel programming paradigms with Message Passing Interface (MPI) for distributed memory access and either Shared MPI (SMPI) or OpenMP for shared memory accesses. Performance testing shows that MPI+SMPI yields the best execution performance, while requiring the largest number of code changes. A maximum speedup of 23X was measured for MPI+SMPI, but only 10X was measured for MPI+OpenMP.

Lawson, Gary↗
NASA NTRS2017

Enhancing Application Performance Using Mini-Apps: Comparison of Hybrid Parallel Programming Paradigms

In many fields, real-world applications for High Performance Computing have already been developed. For these applications to stay up-to-date, new parallel strategies must be explored to yield the best performance; however, restructuring or modifying a real-world application may be daunting depending on the size of the code. In this case, a mini-app may be employed to quickly explore such options without modifying the entire code. In this work, several mini-apps have been created to enhance a real-world application performance, namely the VULCAN code for complex flow analysis developed at the NASA Langley Research Center. These mini-apps explore hybrid parallel programming paradigms with Message Passing Interface (MPI) for distributed memory access and either Shared MPI (SMPI) or OpenMP for shared memory accesses. Performance testing shows that MPI+SMPI yields the best execution performance, while requiring the largest number of code changes. A maximum speedup of 23 was measured for MPI+SMPI, but only 11 was measured for MPI+OpenMP.

Lawson, Gary↗
NASA NTRS2018

A Single Thread to Fortran Coarray Transition Process for the Control Algorithm in the Space Radiation Code HZETRN

Exa-scale computing is the direction by industry and government are going to generate solutions to problems they deem necessary. Computing hardware is being developed to achieve the transition from Peta-scale to Exa-scale with more CPUs (Central Processing Units) that have more cores per CPU and more accelerators (GPGPUs (General Purpose Graphics Processing Units) and MICs (Many Integrated Cores)) per node. To fully utilize the hardware available now and in the future, algorithms must become multi-threaded. There are a few methods to generate multi-threaded software such as MPI (Message Passing Interface) and OpenMP (Multi-Processing) / OpenACC (ACCelerator). This paper concentrates on using Coarray Fortran to convert the Fortran 95 based HZETRN (High Z and Energy TRaNsport) code's control algorithm from a single threaded code to a multithreaded code. The resultant Coarray code was 32.5 times faster (with a theoretical speed-up of 74.5 times) than the single threaded version on the hardware tested, as reliable as the Fortran 95 version, and, as it uses native Fortran, was as maintainable as the Fortran 95 version. The Coarray code can be maintained by the same project engineers and scientists who created the original single threaded code. This transition process can be utilized on a C language based code with a compiler that has the UPC (Universal Parallel C) extensions to C.

Singleterry, Robert C., Jr.↗
NASA NTRS2019

Testing Fortran Software with pFunit

Over the past two decades, the emergence of highly effective software testing frameworks has greatly simplified the development and use of unit tests and has led to new software development paradigms such as test driven development (TDD). However, technical computing introduces a number of unique testing challenges, including distributed parallelism and numerical accuracy. This webinar will begin with a basic introduction to the use of pFUnit (parallel Fortran Unit testing framework) to develop tests for Message Passing Interface (MPI) plus Fortran (MPI+Fortran) software and then present some of the new capabilities in the latest release. We will also discuss some specialized methodologies for testing numerical algorithms and speculate about future framework capabilities that may improve our ability to test at exascale.

Clune, Tom↗
NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗
NASA NTRS2019

Using Big Data Technologies with Earth Science Data in HDF5: HDF5 Scalable Solutions

HDF5 (Hierarchical Data Format 5) is open-source, high-performance software that consists of an abstract data model, library, and fileformat used for storing and managing extremely large and/or complex data collections. NASA Earth Observing System (EOS) Data and Information Systems use HDF5 as an archival format to store remote sensing data from EOS satellites. HDF5 is also used to store other types of Geoscience and Strophysical data, e.g., seismic data and data from Low-Frequency Array (LOFAR) radio telescopes. Data stored in HDF5 has reached tens of petabytes and is growing at an accelerated rate.With the growing amout of HDF5 Earth Science data to analyze and process, scientists need to adopt big data technologies including new storage paradigms such as cloud and object storage. To run models and perform data analysis they also need to utilizied efficient and diverse ways to access data, from high-performance computing's (HPC) Message Passing Interface (MPI) I/O and deep memory hierarchies (DMH) to non-HPC frameworks such as Apache Hadoop, Spark, and Drill. The HDF Group continually works to enable usage of big data technologies in HDF software.

Knox, Larry↗
NASA NTRS2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP, explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI), or compiler-specific language extensions such as those provided by CUDA. By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models. Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data-parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. The paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task-scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

Modern Fortran↗
NASA NTRS1996

An MPA-IO interface to HPSS

This paper describes an implementation of the proposed MPI-IO (Message Passing Interface - Input/Output) standard for parallel I/O. Our system uses third-party transfer to move data over an external network between the processors where it is used and the I/O devices where it resides. Data travels directly from source to destination, without the need for shuffling it among processors or funneling it through a central node. Our distributed server model lets multiple compute nodes share the burden of coordinating data transfers. The system is built on the High Performance Storage System (HPSS), and a prototype version runs on a Meiko CS-2 parallel computer.

Jones, Terry↗
NASA NTRS1995

A Loader for Executing Multi-Binary Applications on the Thinking Machines CM-5: It's Not Just for SPMD Anymore

The Thinking Machines CM-5 platform was designed to run single program, multiple data (SPMD) applications, i.e., to run a single binary across all nodes of a partition, with each node possibly operating on different data. Certain classes of applications, such as multi-disciplinary computational fluid dynamics codes, are facilitated by the ability to have subsets of the partition nodes running different binaries. In order to extend the CM-5 system software to permit such applications, a multi-program loader was developed. This system is based on the dld loader which was originally developed for workstations. This paper provides a high level description of dld, and describes how it was ported to the CM-5 to provide support for multi-binary applications. Finally, it elaborates how the loader has been used to implement the CM-5 version of MPIRUN, a portable facility for running multi-disciplinary/multi-zonal MPI (Message-Passing Interface Standard) codes.

Becker, Jeffrey C.↗
NASA NTRS1995

MPI-IO: A Parallel File I/O Interface for MPI Version 0.3

Thanks to MPI [9], writing portable message passing parallel programs is almost a reality. One of the remaining problems is file I/0. Although parallel file systems support similar interfaces, the lack of a standard makes developing a truly portable program impossible. Further, the closest thing to a standard, the UNIX file interface, is ill-suited to parallel computing. Working together, IBM Research and NASA Ames have drafted MPI-I0, a proposal to address the portable parallel I/0 problem. In a nutshell, this proposal is based on the idea that I/0 can be modeled as message passing: writing to a file is like sending a message, and reading from a file is like receiving a message. MPI-IO intends to leverage the relatively wide acceptance of the MPI interface in order to create a similar I/0 interface. The above approach can be materialized in different ways. The current proposal represents the result of extensive discussions (and arguments), but is by no means finished. Many changes can be expected as additional participants join the effort to define an interface for portable I/0. This document is organized as follows. The remainder of this section includes a discussion of some issues that have shaped the style of the interface. Section 2 presents an overview of MPI-IO as it is currently defined. It specifies what the interface currently supports and states what would need to be added to the current proposal to make the interface more complete and robust. The next seven sections contain the interface definition itself. Section 3 presents definitions and conventions. Section 4 contains functions for file control, most notably open. Section 5 includes functions for independent I/O, both blocking and nonblocking. Section 6 includes functions for collective I/O, both blocking and nonblocking. Section 7 presents functions to support system-maintained file pointers, and shared file pointers. Section 8 presents constructors that can be used to define useful filetypes (the role of filetypes is explained in Section 2 below). Section 9 presents how the error handling mechanism of MPI is supported by the MPI-IO interface. All this is followed by a set of appendices, which contain information about issues that have not been totally resolved yet, and about design considerations. The reader can find there the motivation behind some of our design choices. More information on this would definitely be welcome and will be included in a further release of this document. The first appendix contains a description of MPI-I0's 'hints' structure which is used when opening a file. Appendix B is a discussion of various issues in the support for file pointers. Appendix C explains what we mean in talking about atomic access. Appendix D provides detailed examples of filetype constructors, and Appendix E contains a collection of arguments for and against various design decisions.

Corbett, Peter↗