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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 955 records · Page 53

GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering

The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X-ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA-based MTIP algorithm implementation outperforms the CPU-based version by an order of magnitude. Furthermore, the Heterogeneous-Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.

97 MATHEMATICS AND COMPUTING↗

Porting the WAVEWATCH III (v6.07) wave action source terms to GPU

Abstract. Surface gravity waves play a critical role in several processes, including mixing, coastal inundation, and surface fluxes. Despite the growing literature on the importance of ocean surface waves, wind–wave processes have traditionally been excluded from Earth system models (ESMs) due to the high computational costs of running spectral wave models. The development of the Next Generation Ocean Model for the DOE’s (Department of Energy) E3SM (Energy Exascale Earth System Model) Project partly focuses on the inclusion of a wave model, WAVEWATCH III (WW3), into E3SM. WW3, which was originally developed for operational wave forecasting, needs to be computationally less expensive before it can be integrated into ESMs. To accomplish this, we take advantage of heterogeneous architectures at DOE leadership computing facilities and the increasing computing power of general-purpose graphics processing units (GPUs). This paper identifies the wave action source terms, W3SRCEMD, as the most computationally intensive module in WW3 and then accelerates them via GPU. Our experiments on two computing platforms, Kodiak (P100 GPU and Intel(R) Xeon(R) central processing unit, CPU, E5-2695 v4) and Summit (V100 GPU and IBM POWER9 CPU) show respective average speedups of 2× and 4× when mapping one Message Passing Interface (MPI) per GPU. An average speedup of 1.4× was achieved using all 42 CPU cores and 6 GPUs on a Summit node (with 7 MPI ranks per GPU). However, the GPU speedup over the 42 CPU cores remains relatively unchanged (∼ 1.3×) even when using 4 MPI ranks per GPU (24 ranks in total) and 3 MPI ranks per GPU (18 ranks in total). This corresponds to a 35 %–40 % decrease in both simulation time and usage of resources. Due to too many local scalars and arrays in the W3SRCEMD subroutine and the huge WW3 memory requirement, GPU performance is currently limited by the data transfer bandwidth between the CPU and the GPU. Ideally, OpenACC routine directives could be used to further improve performance. However, W3SRCEMD would require significant code refactoring to make this possible. We also discuss how the trade-off between the occupancy, register, and latency affects the GPU performance of WW3.

58 GEOSCIENCES↗

Another Program For Generating Interactive Graphics

VAX/Ultrix version of Transportable Applications Environment Plus (TAE+) computer program provides integrated, portable software environment for developing and running interactive window, text, and graphical-object-based application software systems. Enables programmer or nonprogrammer to construct easily custom software interface between user and application program and to move resulting interface program and its application program to different computers. When used throughout company for wide range of applications, makes both application program and computer seem transparent, with noticeable improvements in learning curve. Available in form suitable for following six different groups of computers: DEC VAX station and other VMS VAX computers, Macintosh II computers running AUX, Apollo Domain Series 3000, DEC VAX and reduced-instruction-set-computer workstations running Ultrix, Sun 3- and 4-series workstations running Sun OS and IBM RT/PC's and PS/2 computers running AIX, and HP 9000 S

Costenbader, Jay↗

USSAERO version D computer program development using ANSI standard FORTRAN 77 and DI-3000 graphics

The D version of the Unified Subsonic Supersonic Aerodynamic Analysis (USSAERO) program is the result of numerous modifications and enhancements to the B01 version. These changes include conversion to ANSI standard FORTRAN 77; use of the DI-3000 graphics package; removal of the overlay structure; a revised input format; the addition of an input data analysis routine; and increasing the number of aeronautical components allowed.

Wiese, M. R.↗

Combustion gas properties of various fuels of interest to gas turbine engineers

A series of computations were made using the gas property computational schemes of Gordon and McBride to compute the gas properties and species concentration of ASTM-Jet A and dry air. The computed gas thermodynamic properties in a revised graphical format which gives information which is useful to combustion engineers is presented. A series of reports covering the properties of many fuel and air combinations will be published. The graphical presentation displays on one chart of the output of hundreds of computer sheets. The reports will contain microfiche cards, from which complete tables and graphs can be obtained. The extent of the planned effort and is documented samples of the many tables and charts that will be available on the microfiche cards are presented.

Jones, R. E.↗

Antenna pattern study, task 2

Two electromagnetic scattering codes, NEC-BSC and ESP3, were delivered and installed on a NASA VAX computer for use by Marshall Space Flight Center antenna design personnel. The existing codes and certain supplementary software were updated, the codes installed on a computer that will be delivered to the customer, to provide capability for graphic display of the data to be computed by the use of the codes and to assist the customer in the solution of specific problems that demonstrate the use of the codes. With the exception of one code revision, all of these tasks were performed.

Harper, Warren↗

Aladyn - Adaptive Neural Network Molecular Dynamics Simulation Code: Computational Materials Mini-Application

This report provides an overview and commands description of the Computational Materials mini-application, Aladyn. Aladyn is a simple molecular dynamics code written in FORTRAN 2008, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of quantum mechanics-based energy calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. The Aladyn code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing many core architectures based on graphic processing units (GPUs). The effort is related to the High Performance Computing Incubator (HPCI) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗

Multistage Magnetic Separator of Cells and Proteins

The multistage electromagnetic separator for purifying cells and magnetic particles (MAGSEP) is a laboratory apparatus for separating and/or purifying particles (especially biological cells) on the basis of their magnetic susceptibility and magnetophoretic mobility. Whereas a typical prior apparatus based on similar principles offers only a single stage of separation, the MAGSEP, as its full name indicates, offers multiple stages of separation; this makes it possible to refine a sample population of particles to a higher level of purity or to categorize multiple portions of the sample on the basis of magnetic susceptibility and/or magnetophoretic mobility. The MAGSEP includes a processing unit and an electronic unit coupled to a personal computer. The processing unit includes upper and lower plates, a plate-rotation system, an electromagnet, an electromagnet-translation system, and a capture-magnet assembly. The plates are bolted together through a roller bearing that allows the plates to rotate with respect to each other. An interface between the plates acts as a seal for separating fluids. A lower cuvette can be aligned with as many as 15 upper cuvette stations for fraction collection during processing. A two-phase stepping motor drives the rotation system, causing the upper plate to rotate for the collection of each fraction of the sample material. The electromagnet generates a magnetic field across the lower cuvette, while the translation system translates the electromagnet upward along the lower cuvette. The current supplied to the electromagnet, and thus the magnetic flux density at the pole face of the electromagnet, can be set at a programmed value between 0 and 1,400 gauss (0.14 T). The rate of translation can be programmed between 5 and 2,000 m/s so as to align all sample particles in the same position in the cuvette. The capture magnet can be a permanent magnet. It is mounted on an arm connected to a stepping motor. The stepping motor rotates the arm to position the capture magnet above the upper cuvette into which a fraction of the sample is collected. The electronic unit includes a power switch, power-supply circuitry that accepts 110-Vac input power, an RS-232 interface, and status lights. The personal computer runs the MAGSEP software and controls the operation of the MAGSEP through the RS-232 interface. The status of the power, the translating electromagnet, the capture magnet, and the rotation of the upper plate are indicated in a graphical user interface on the computer screen.

Barton, Ken↗

Accelerated application development: The ORNL Titan experience

The use of computational accelerators such as NVIDIA GPUs and Intel Xeon Phi processors is now widespread in the high performance computing community, with many applications delivering impressive performance gains. However, programming these systems for high performance, performance portability and software maintainability has been a challenge. In this paper we discuss experiences porting applications to the Titan system. Titan, which began planning in 2009 and was deployed for general use in 2013, was the first multi-petaflop system based on accelerator hardware. To ready applications for accelerated computing, a preparedness effort was undertaken prior to delivery of Titan. In this paper we report experiences and lessons learned from this process and describe how users are currently making use of computational accelerators on Titan.

97 MATHEMATICS AND COMPUTING↗

Visual analysis of fluid dynamics at NASA's numerical aerodynamic simulation facility

A study aimed at describing and illustrating visualization tools used in Computational Fluid Dynamics (CFD) and indicating how these tools are likely to change by showing a projected resolution of the human computer interface is presented. The following are outlined using a graphically based test format: the revolution of human computer environments for CFD research; comparison of current environments; current environments with the ideal; predictions for the future CFD environments; what can be done to accelerate the improvements. The following comments are given: when acquiring visualization tools, potential rapid changes must be considered; environmental changes over the next ten years due to human computer interface cannot be fathomed; data flow packages such as AVS, apE, Explorer and Data Explorer are easy to learn and use for small problems, excellent for prototyping, but not so efficient for large problems; the approximation techniques used in visualization software must be appropriate for the data; it has become more cost effective to move jobs that fit on workstations and run only memory intensive jobs on the supercomputer; use of three dimensional skills will be maximized when the three dimensional environment is built in from the start.

Watson, Velvin R.↗

Solution of relativistic quantum optics problems using clusters of graphical processing units

Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

LabVIEW Serial Driver Software for an Electronic Load

A LabVIEW-language computer program enables monitoring and control of a Transistor Devices, Inc., Dynaload WCL232 (or equivalent) electronic load via an RS-232 serial communication link between the electronic load and a remote personal computer. (The electronic load can operate at constant voltage, current, power consumption, or resistance.) The program generates a graphical user interface (GUI) at the computer that looks and acts like the front panel of the electronic load. Once the electronic load has been placed in remote-control mode, this program first queries the electronic load for the present values of all its operational and limit settings, and then drops into a cycle in which it reports the instantaneous voltage, current, and power values in displays that resemble those on the electronic load while monitoring the GUI images of pushbuttons for control actions by the user. By means of the pushbutton images and associated prompts, the user can perform such operations as changing limit values, the operating mode, or the set point. The benefit of this software is that it relieves the user of the need to learn one method for operating the electronic load locally and another method for operating it remotely via a personal computer.

Scullin, Vincent↗

Design Considerations for GPU-based Mixed Integer Programming on Parallel Computing Platforms

Mixed Integer Programming (MIP) is a powerful abstraction in combinatorial optimization that finds real-life application across many significant sectors. The recent proliferation of graphical processing unit (GPU)-based accelerated computing architectures in large-scale parallel computing or supercomputing presents new opportunities as well as challenges in the advancement of MIP solver technology to effectively use the new accelerated computing platforms and scale to large parallel systems. Here, we recount the conventional processor-based strategies and focus on configurations where the most promising intersection lies between parallel MIP solver approaches and the specific strengths of accelerated parallel platforms. We note that the best potential lies in solving problems whose individual matrix sizes (of the linear program relaxation) fit entirely within one accelerator's memory and whose branch-and-bound (or branch-and-cut) trees cannot be fully contained within a small number of computational nodes. Additionally, we identify ideal features of computational linear algebra support on GPU accelerators that would help advance this direction of scalable parallel solution of MIP problems on GPU-based accelerated computing architectures.

Perumalla, Kalyan↗

FLEXAN (version 2.0) user's guide

The FLEXAN (Flexible Animation) computer program, Version 2.0 is described. FLEXAN animates 3-D wireframe structural dynamics on the Evans and Sutherland PS300 graphics workstation with a VAX/VMS host computer. Animation options include: unconstrained vibrational modes, mode time histories (multiple modes), delta time histories (modal and/or nonmodal deformations), color time histories (elements of the structure change colors through time), and rotational time histories (parts of the structure rotate through time). Concurrent color, mode, delta, and rotation, time history animations are supported. FLEXAN does not model structures or calculate the dynamics of structures; it only animates data from other computer programs. FLEXAN was developed to aid in the study of the structural dynamics of spacecraft.

Stallcup, Scott S.↗

An Optimized Multicolor Point-Implicit Solver for Unstructured Grid Applications on Graphics Processing Units

In the field of computational fluid dynamics, the Navier-Stokes equations are often solved using an unstructuredgrid approach to accommodate geometric complexity. Implicit solution methodologies for such spatial discretizations generally require frequent solution of large tightly-coupled systems of block-sparse linear equations. The multicolor point-implicit solver used in the current work typically requires a significant fraction of the overall application run time. In this work, an efficient implementation of the solver for graphics processing units is proposed. Several factors present unique challenges to achieving an efficient implementation in this environment. These include the variable amount of parallelism available in different kernel calls, indirect memory access patterns, low arithmetic intensity, and the requirement to support variable block sizes. In this work, the solver is reformulated to use standard sparse and dense Basic Linear Algebra Subprograms (BLAS) functions. However, numerical experiments show that the performance of the BLAS functions available in existing CUDA libraries is suboptimal for matrices representative of those encountered in actual simulations. Instead, optimized versions of these functions are developed. Depending on block size, the new implementations show performance gains of up to 7x over the existing CUDA library functions.

Zubair, Mohammad↗

Graphical workstation capability for reliability modeling

In addition to computational capabilities, software tools for estimating the reliability of fault-tolerant digital computer systems must also provide a means of interfacing with the user. Described here is the new graphical interface capability of the hybrid automated reliability predictor (HARP), a software package that implements advanced reliability modeling techniques. The graphics oriented (GO) module provides the user with a graphical language for modeling system failure modes through the selection of various fault-tree gates, including sequence-dependency gates, or by a Markov chain. By using this graphical input language, a fault tree becomes a convenient notation for describing a system. In accounting for any sequence dependencies, HARP converts the fault-tree notation to a complex stochastic process that is reduced to a Markov chain, which it can then solve for system reliability. The graphics capability is available for use on an IBM-compatible PC, a Sun, and a VAX workstation. The GO module is written in the C programming language and uses the graphical kernal system (GKS) standard for graphics implementation. The PC, VAX, and Sun versions of the HARP GO module are currently in beta-testing stages.

Bavuso, Salvatore J.↗