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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Deploying and Tracking Software with NCCS Software Provisioning

The National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory has a long history of deploying ground-breaking leadership-class supercomputers for the U.S. Department of Energy. The latest in this line of supercomputers is Frontier, the first supercomputer to break the exascale barrier (1018 floating-point operations per second) on the TOP500 list. Frontier serves a wide array of scientific domains, from traditional simulation-based workloads to newer AI and Machine Learning workloads. To best serve the NCCS user community, NCCS uses Spack to deploy a comprehensive software stack of scientific software packages, providing straightforward access to these packages through Lmod Environment Modules. Maintaining a large software stack while also including multiple new compiler releases each year is a very time-consuming task. Additionally, it is not straightforward to provide a software stack alongside existing vendor-provided software such as the HPE/Cray Programming Environment (CPE), and existing CPE, Spack, and Lmod integration does not allow for multiple versions of GPU libraries such as AMD’s ROCm to be used. To address these challenges and shortcomings, NCCS has developed the NCCS Software Provisioning tool (NSP)1, a tool for deploying and monitoring software stacks on HPC systems. NSP allows NCCS to quickly and effectively provision software stacks from the ground up using template-driven recipes and configuration files. NSP is successfully deployed on Frontier and several other NCCS clusters, enabling the NCCS software team to quickly deploy software stacks for newly-released compilers, expand current software offerings, better support GPU-based software, and monitor Lmod module usage to identify unused software packages that can be removed from the software stack. In this work, we discuss the shortcomings of the previous CPE, Spack, and Lmod usage at NCCS, provide further details on the implementation and structure of NSP, then discuss the benefits that NSP provides.

Rentschler, Asa [ORNL] (ORCID:0009000597694743)↗

DOE OSTI2026

Alaska Observed Hydropower Generation

This dataset contains compiled observed hydropower generation for hydropower plants in Alaska. Data have been compiled from data provided to the Energy Information Administration by asset owners, data contained in annual reports produced by the Institute of Social and Economic Research at the University of Alaska Anchorage (Alaska Electric Power Statistics and Alaska Energy Statistics) and data provided to the Federal Energy Regulatory Commission by asset owners. This dataset provides available generation data from all sources in monthly and annual files, with quality flags, and generation data identifying the highest quality source in monthly and annual files.

hydropower datasets↗

DOE OSTI2015

ForTrilinos v 10.1

ForTrilinos stands for interfaces to Trilinos. It effectively replaces common practices for interfacing Fortran codes with Trilinos C++ packages. Common practices include writing user-specific drivers and exploiting the name-mangling schemes of specific compilers. ForTrilinos improves portability and robustness by exploiting the C interoperability constructs of Fortran 2003. These constructs facilitate binding Fortran interface bodies to their equivalent C function prototypes, providing for name resolution independent of the compiler™s underlying mangling scheme and guaranteeing compatible type bit representations. Furthermore, ForTrilinos maintains the overall design philosophy and architecture of Trilinos by creating a derived type structure in Fortran similar to the class hierarchy in the underlying C++.ForTrilinos can be applied wherever the underlying Trilinos packages can be applied.

SciDAC↗

DOE OSTI2015

geryon v. 0.1

Geryon is intended to be a simple library for managing the CUDA Runtime, CUDA Driver, and OpenCL APIs with a consistent interface archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Change from one API to another by simply changing the namespace archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Use multiple APIs in the same code archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Lightweight (only include files no build required) archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Manage device query and selection archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Simple vector and matrix containers archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Simple routines for data copy and type casting archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Simple routines for data I/O archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Simple classes for managing device timing archive deleteone.sql elink_2017_10_20.json file.json fix_on_records.sh just-doi-it.sh onrecords postfile.sh postit.sh solr-delete testrepos.sh wipe.postgresql Simple classes for managing kernel compilation and execution The primary application is to facilitate writing a single code that can be compiled using the CUDA Runtime API, the CUDA Driver API, or OpenCL.

Brown, William↗

DOE OSTI2014

spammpack, Version 2013-06-18

This library is an implementation of the Sparse Approximate Matrix Multiplication (SpAMM) algorithm introduced. It provides a matrix data type, and an approximate matrix product, which exhibits linear scaling computational complexity for matrices with decay. The product error and the performance of the multiply can be tuned by choosing an appropriate tolerance. The library can be compiled for serial execution or parallel execution on shared memory systems with an OpenMP capable compiler

Source record↗

DOE OSTI2014

UPC++

UPC++ is a Partitioned Global Address Space (PGAS) extension for C++, with three main objectives: 1) to provide an object-oriented PGAS programming model in the context of the popular C++ language; 2) to add useful parallel programming idioms unavailable in UPC, such as asynchronous remote function invocation and multidimensional arrays, to support complex scientific applications; 3) to offer an easy on-ramp to PGAS programming through interoperability with other existing parallel programming systems (e.g., MPI, OpenMP, CUDA). UPC++ includes two main features beyond UPC: 1) One of the major limitations of UPC in the context of DOE application is the relatively weak notion of multidimensional arrays, which it inherited from C. To remedy this problem in UPC++, we included a multidimensional domain and array library based on that of Titanium. Titanium's library is similar to Chapel's dense and strided domains, as both were inspired by the dense and strided regions and arrays in ZPL. 2) Another feature provided by UPC++ but not by UPC is remote function invocation, which is inspired by Phalanx, X10, Habanero-C, and C++11. The user may start an asynchronous remote function invocation with the following syntax: "async(place)(function, args...);". UPC++ provides two programming constructs for specifying dynamic dependencies among tasks: 1) event-driven execution as in Phalanx and Habanero-C; 2) finish-async as in X10. We implemented UPC++ with a "compiler-free" approach using C++ templates and runtime libraries. The UPC++ front-end consists of a set of C++ header files that enables the C++ compiler to "translate" UPC++ features in a user program to runtime library calls. In particular, we use templates and operator overloading to customize the behavior of UPC++ types. This software package has been replaced with UPCC++ V 1.0

Amir Kamil, YiliZheng↗

DOE OSTI2018

STOMP-W

Fortran 90 source code, example problems, and output conversion scripts for the STOMP-W simulator. STOMP-W is a numerical simulator written in Fortran 90 for solving problems involving fluid flow and solute/species transport in variably saturated geologic media. The zipped file contains five directories: 1) src (the source code), 2) scripts (output conversion scripts written in perl, 3) prb-w-1 (example problem 1), 4) prb-w-2 (example problem 2), and 5) prb-w-3 (example problem 3). After downloading and unzipping the file, the user must create an executable from the files stored in the src directory. Generic instructions for compiling the source code is shown below as a UNIX/Linux command line, with f90 representing the user's Fortran 90 compiler.

White, Mark↗

DOE OSTI2015

HYDRATE v1.5 OPTION OF TOUGH+ v1.5

HYDRATE v1.5 is a numerical code that for the simulation of the behavior of hydrate-bearing geologic systems, and represents the third update of the code since its first release [Moridis et al., 2008]. It is an option of TOUGH+ v1.5 [Moridis and Pruess, 2014], a successor to the TOUGH2 [Pruess et al., 1999, 2012] family of codes for multi-component, multiphase fluid and heat flow developed at the Lawrence Berkeley National Laboratory. HYDRATE v1.5 needs the TOUGH+ v1.5 core code in order to compile and execute. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstation, PC, Macintosh) for which such compilers are available. By solving the coupled equations of mass and heat balance, the fully operational TOUGH+HYDRATE code can model the non-isothermal gas release, phase behavior and flow of fluids and heat under conditions typical of common natural CH4-hydrate deposits (i.e., in the permafrost and in deep ocean sediments) in complex geological media at any scale (from laboratory to reservoir) at which Darcy's law is valid. TOUGH+HYDRATE v1.5 includes both an equilibrium and a kinetic model of hydrate formation and dissociation. The model accounts for heat and up to four mass components, i.e., water, CH4, hydrate, and water-soluble inhibitors such as salts or alcohols. These are partitioned among four possible phases (gas phase, liquid phase, ice phase and hydrate phase). Hydrate dissociation or formation, phase changes and the corresponding thermal effects are fully described, as are the effects of inhibitors. The model can describe all possible hydrate dissociation mechanisms, i.e., depressurization, thermal stimulation, salting-out effects and inhibitor-induced effects.

Moridis, GeorgeJ↗

DOE OSTI2015

RealGasBrine v1.0 option of TOUGH+ v1.5

RealGasBrine v1.0 is a numerical code that for the simulation of the behavior of gas-bearing porous and/fractured geologic media. It is an option of TOUGH+ v1.5 [Moridis, 2014], a successor to the TOUGH2 [Pruess et al., 1999; 2012] family of codes for multi-component, multiphase ﬂuid and heat ﬂow developed at the Lawrence Berkeley National Laboratory. RealGasBrine v1.0 needs the TOUGH+ v1.5 core code in order to compile and execute. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstation, PC, Macintosh) for which such compilers are available. RealGasBrine v1.0 describes the non-isothermal two- (for pure water) or three-phase (for brine) flow of an aqueous phase and a real gas mixture in a gas-bearing medium, with a particular focus in ultra-tight (such as tight-sand and shale gas) systems. Up to 12 individual real gases can be tracked, and salt can precipitate as solid halite. The capabilities of the code include coupled flow and thermal effects, real gas behavior, Darcy and non-Darcy flow, several isotherm options of gas sorption onto the grains of the porous media, complex fracture descriptions, gas solubility into water, and geomechanical effects on flow properties. RealGasBrine v1.0 allows the study of flow and transport of fluids and heat over a wide range of time frames and spatial scales not only in gas reservoirs, but also in any problem involving the flow of gases in geologic media, including the geologic storage of greenhouse gas mixtures, the behavior of geothermal reservoirs with multi-component condensable (H2O and CO2) and non-condensable gas mixtures, the transport of water and released H2 in nuclear waste storage applications, etc.

Moridis, GeorgeJ↗

DOE OSTI2019

Ompparser

ompparser is a standalone and unified OpenMP parser, which is motivated by the facts that: 1) The differences in terms of syntax and semantics of OpenMP constructs between C/C++ and Fortran are minor. 2) Current OpenMP compilers often develop their own parsers, which represent redundant work. The features of ompparser include: 1) ompparser can be used standalone for static source code analysis, e.g. tools for semantics checking or similarity analysis between C/C++ and Fortran programs 2) omppaser can be integrated into an OpenMP compiler implementation can reduce the development efforts, and there is no need to create and maintain two separate parsers for C/C++ and Fortran. 3) ompparser provides a complete reference OpenMP grammar in the Backus-Naur Form that formally describes all the latest OpenMP language constructs. This will help users understand the rules and restriction of the OpenMP standard, which no longer contains a reference grammar in its recent versions.

Wang, Anjia↗

DOE OSTI2019

QCOR

The QCOR compiler provides a mechanism for the expression and compilation of quantum code alongside standard, modern C++. It does so through integration with Clang and its robust abstract syntax tree analysis tools, as well as integration with the XACC infrastructure.

Maccaskey, AlexanderJ↗

DOE OSTI2020

Gemma

Gemma is a linear electromagnetic code developed at Sandia National Laboratories based on the method of moments in the frequency domain, with the objective of supporting next-generation high-performance computing (HPC) platforms. Gemma provides full-wave computational electromagnetic modeling. As an example, Gemma models electromagnetic radiation (EMR) environments, including those resulting from radar (both hostile and friendly) and high-power-electromagnetic (HPEM) sources. Gemma refers to a suite of source code and scripts that aid in compiling, running, and testing the primary Gemma executable, which can be compiled for diverse platforms including CPUs, GPUs, and MICs by leveraging Sandia's Kokkos library.SAND2019-15221 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Zinser, Brian↗

DOE OSTI2017

Sparx PCA Module

Sparx, a new environment for Cryo-EM image processing; Cryo-EM, Single particle reconstruction, principal component analysis; Hardware Req.: PC, MAC, Supercomputer, Mainframe, Multiplatform, Workstation. Software Req.: operating system is Unix; Compiler C++; type of files: source code, object library, executable modules, compilation instructions; sample problem input data. Location/transmission: http://sparx-em.org; User manual & paper: http://sparx-em.org;

Yang, Chao↗

DOE OSTI2021

F3C++ v0.1

Fast Free Fermion Compiler (F3C) is an application-specific quantum circuit compiler for time-evolution circuits of spin Hamiltonian systems that can be mapped to free fermions.

Van Beeumen, RoelMaria Franciscus↗

DOE OSTI2021

F3C v0.1

Fast Free Fermion Compiler (F3C) is an application-specific quantum circuit compiler for time-evolution circuits of spin Hamiltonian systems that can be mapped to free fermions. F3C is the Matlab software version and the related F3C++ is the C++ software version.

Van Beeumen, RoelMaria Franciscus↗

DOE OSTI2023

Spawn v.0.5.0 Released 12.15.2023 [SWR-SWR-20-10]

Spawn is a software package for performing co-simulations involving NREL's EnergyPlus™ tool and Modelica. This package bundles the following items in one self-contained package. 1. A method for connecting EnergyPlus models to Modelica 2. A Modelica compiler toolchain for compiling and running Modelica models 3. Modelica libraries and content, including the Modelica Buildings Library (MBL) and the Modelica Standard Library. The Spawn installation package is fully self-contained, and there are no external third-party dependencies. Together the capabilities in this package provide a single integrated environment for performing hybrid Modelica and EnergyPlus simulations. The primary entry point is the Spawn command line interface.

Li, Yanfei↗

DOE OSTI2024

ORNL-QCI/TISCC

We introduce the Trapped-Ion Surface Code Compiler (TISCC), a software tool that generates circuits for a universal set of surface code patch operations in terms of a native trapped-ion gate set. To accomplish this, TISCC manages an internal representation of a trapped-ion system where a repeating pattern of trapping zones and junctions is arranged in an arbitrarily large rectangular grid. Surface code operations are compiled by instantiating surface code patches on the grid and using methods to generate transversal operations over data qubits, rounds of error correction over stabilizer plaquettes, and/or lattice surgery operations between neighboring patches. Beyond the implementation of a basic surface code instruction set, TISCC contains corner movement functionality and a patch translation that is implemented using ion movement alone. Except in the latter case, all TISCC functionality is extensible to alternative grid-like hardware architectures. TISCC output has been verified using the Oak Ridge Quasi-Clifford Simulator (ORQCS).

LeBlond, Tyler↗

DOE OSTI2022

pnnl/COMET

COMET: Domain Specific Compilation in Multi-level IR COMET is a compiler for dense and sparse tensor algebra and a domain-specific-language (DSL) that facilitates development and implementation of high-performance computing, graph analytics, and artificial intelligence (AI) applications.

Kestor, Gokcen↗