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The cosmic DANCe of Perseus

Context. Star-forming regions are excellent benchmarks for testing and validating theories of star formation and stellar evolution. The Perseus star-forming region, being one of the youngest (< 10 Myr), closest (280-320 pc), and most studied in the literature, is a fundamental benchmark. Aims. We aim to study the membership, phase-space structure, mass, and energy (kinetic plus potential) distribution of the Perseus star-forming region using public catalogues (Gaia, APOGEE, 2MASS, and Pan-STARRS). Methods. We used Bayesian methodologies that account for extinction to identify the Perseus physical groups in the phase-space, retrieve their candidate members, derive their properties (age, mass, 3D positions, 3D velocities, and energy), and attempt to reconstruct their origin. Results. We identify 1052 candidate members in seven physical groups (one of them new) with ages between 3 and 10 Myr, dynamical super-virial states, and large fractions of energetically unbounded stars. Their mass distributions are broadly compatible with that of Chabrier for masses ≳0.1 M ⊙ and do not show hints of over-abundance of low-mass stars in NGC 1333 with respect to IC 348. These groups’ ages, spatial structure, and kinematics are compatible with at least three generations of stars. Future work is still needed to clarify if the formation of the youngest was triggered by the oldest. Conclusions. The exquisite Gaia data complemented with public archives and mined with comprehensive Bayesian methodologies allow us to identify 31% more members than previous studies, discover a new physical group (Gorgophone: 7 Myr, 191 members, and 145 M ⊙ ), and confirm that the spatial, kinematic, and energy distributions of these groups support the hierarchical star formation scenario.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Software for Checking Statecharts

HiVy is a software tool set that enables verification through model checking of designs represented as finite-state machines or statecharts. HiVy provides automated translation of (1) statecharts created by use of the MathWorks Stateflow program to (2) Promela, the input language of the Spin model checker, which can then be used to verify, or trace logical errors in, distributed software systems. HiVy can operate directly on Stateflow models, or its abstract syntax of hierarchical sequential automata (HSA) can be used independently as an intermediate format for translation to Promela. In a typical design application, HiVy parses and reformats Stateflow model file data using the programs SfParse and sf2hsa, respectively. If the parsing effort is successful, an abstract syntax tree is delivered into a file named with the extension .hsa. If the design comprises several model files, they may be merged into one .hsa file before translation into Promela. Stateflow scope is preserved, and name clashes are avoided in the merge process. The HiVy program hsa2pr translates the model from the intermediate HSA format into Promela. Additionally, HiVy provides through translation a list of all statechart model propositions that are the means for formalizing linear temporal logic (LTL) properties about the model for Spin verification.

Pingree, Paula↗

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

Haimes, Robert↗

Evidence of a Dwarf Galaxy Stream Populating the Inner Milky Way Halo

Stellar streams produced from dwarf galaxies provide direct evidence of the hierarchical formation of the Milky Way. Here, we present the first comprehensive study of the LMS-1 stellar stream, that we detect by searching for wide streams in the Gaia EDR3 data set using the STREAMFINDER algorithm. This stream was recently discovered by Yuan et al. We detect LMS-1 as a 60° long stream to the north of the galactic bulge, at a distance of ~20 kpc from the Sun, together with additional components that suggest that the overall stream is completely wrapped around the inner Galaxy. Using spectroscopic measurements from the Large Sky Area Multi-Object Fiber Spectroscopic Telescope, the Sloan Digital Sky Survey, and the Apache Point Observatory Galactic Evolution Experiment, we infer that the stream is very metal-poor (<[Fe/H]> = –2.1) with a significant metallicity dispersion (σ [Fe/H] = 0.4), and it possesses a large radial velocity dispersion (σ v = 20 ± 4 km s–1 ). These estimates together imply that LMS-1 is a dwarf galaxy stream. The orbit of LMS-1 is close to polar, with an inclination of 75° to the galactic plane. Both the orbit and metallicity of LMS-1 are remarkably similar to the globular clusters NGC 5053, NGC 5024, and the stellar stream Indus. As a result, these findings make LMS-1 an important contributor to the stellar population of the inner Milky Way halo.

79 ASTRONOMY AND ASTROPHYSICS↗

The evolution of the FIGARO data reduction system

The Figaro data reduction system originated at Caltech around 1983. It was based on concepts being developed in the U.K. by the Starlink organization, particularly the use of hierarchical self-defining data structures and the abstraction of most user-interaction into a set of 'parameter system' routines. Since 1984 it has continued to be developed at AAO, in collaboration with Starlink and Caltech. It was adopted as Starlink's main spectroscopic data reduction package, although it is by no means limited to spectra; it has operations for images and data cubes and even a few (very specialized) for four-dimensional data hypercubes. It continued to be used at Caltech and will be used at the Keck. It is also in use at a variety of other organizations around the world. Figaro was originally a system for VMS Vaxes. Recently it was ported (at Caltech) to run on SUN's, and work is underway at the University of New South Wales on a DecStation version. It is hoped to coordinate all this work into a unified release, but coordination of the development of a system by organizations covering three continents poses a number of interesting administrative problems. The hierarchical data structures used by Figaro allow it to handle a variety of types of data, and to add new items to data structures. Error and data quality information was added to the basic file format used, error information being particularly useful for infrared data. Cooperating sets of programs can add specific sub-structures to data files to carry information that they understand (polarimetry data containing multiple data arrays, for example), without this affecting the way other programs handle the files. Complex instrument-specific ancillary information can be added to data files written at a telescope and can be used by programs that understand the instrumental details in order to produce properly calibrated data files. Once this preliminary data processing was done the resulting files contain 'ordinary' spectra or images that can be processed by programs that are not instrument-specific. The structures holding the instrumental information can then be discarded from the files. Much effort has gone into trying to make it easy to write Figaro programs; data access subroutines are now available to handle access to all the conventional items found in Figaro files (main data arrays, error information, quality information etc), and programs that only need to access such items can be very simple indeed. A large number of Figaro users do indeed write their own Figaro applications using these routines. The fact that Figaro programs are written as callable subroutines getting information from the user through a small set of parameter routines means that they can be invoked in numerous ways; they are normally linked and run as individual programs (called by a small main routine that is generated automatically), but are also available linked to run under the ADAM data acquisition system and there is an interface that lets them be called as part of a user-written Fortran program. The long-term future of Figaro probably depends to a large extent on how successfully it manages the transition from being a VMS-only system to being a multi-platform system.

Shortridge, K.↗

Dynamics of the baryonic component in hierarchical clustering universes

I present self-consistent 3-D simulations of the formation of virialized systems containing both gas and dark matter in a flat universe. A fully Lagrangian code based on the Smoothed Particle Hydrodynamics technique and a tree data structure has been used to evolve regions of comoving radius 2-3 Mpc. Tidal effects are included by coarse-sampling the density of the outer regions up to a radius approx. 20 Mpc. Initial conditions are set at high redshift (z greater than 7) using a standard Cold Dark Matter perturbation spectrum and a baryon mass fraction of 10 percent (omega(sub b) = 0.1). Simulations in which the gas evolves either adiabatically or radiates energy at a rate determined locally by its cooling function were performed. This allows us to investigate with the same set of simulations the importance of radiative losses in the formation of galaxies and the equilibrium structure of virialized systems where cooling is very inefficient. In the absence of radiative losses, the simulations can be rescaled to the density and radius typical of galaxy clusters. A summary of the main results is presented.

Navarro, Julio↗

A Sparse Tensor Benchmark Suite for CPUs and GPUs

Tensor computations present significant performance chal- lenges that impact a wide spectrum of applications ranging from machine learning, healthcare analytics, social network analysis, data mining to quantum chemistry and signal processing. Efforts to improve the perfor- mance of tensor computations include exploring data layout, execution scheduling, and parallelism in common tensor kernels. This work presents a benchmark suite for arbitrary-order sparse tensor kernels using state- of-the-art tensor formats: coordinate (COO) and hierarchical coordinate (HiCOO) on CPUs and GPUs. It presents a set of reference tensor kernel implementations that are compatible with real-world tensors and power law tensors extended from synthetic graph generation techniques. We also propose Roofline performance models for these kernels to provide insights of computer platforms from sparse tensor view. This benchmark suite along with the synthetic tensor generator is publicly available.

Li, Jiajia↗

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

A Hierarchical Framework for CO2 Storage Capacity in Deep Saline Aquifer Formations

Carbon dioxide (CO 2 ) storage in deep saline aquifers is a vital option for CO 2 mitigation at a large scale. Determining storage capacity is one of the crucial steps toward large-scale deployment of CO 2 storage. Results of capacity assessments tend toward a consensus that sufficient resources are available in saline aquifers in many parts of the world. However, current CO 2 capacity assessments involve significant inconsistencies and uncertainties caused by various technical assumptions, storage mechanisms considered, algorithms, and data types and resolutions. Furthermore, other constraint factors (such as techno-economic features, site suitability, risk, regulation, social-economic situation, and policies) significantly affect the storage capacity assessment results. Consequently, a consensus capacity classification system and assessment method should be capable of classifying the capacity type or even more related uncertainties. We present a hierarchical framework of CO 2 capacity to define the capacity types based on the various factors, algorithms, and datasets. Finally, a review of onshore CO 2 aquifer storage capacity assessments in China is presented as examples to illustrate the feasibility of the proposed hierarchical framework.

58 GEOSCIENCES↗

Adding Hierarchical Objects to Relational Database General-Purpose XML-Based Information Managements

NETMARK is a flexible, high-throughput software system for managing, storing, and rapid searching of unstructured and semi-structured documents. NETMARK transforms such documents from their original highly complex, constantly changing, heterogeneous data formats into well-structured, common data formats in using Hypertext Markup Language (HTML) and/or Extensible Markup Language (XML). The software implements an object-relational database system that combines the best practices of the relational model utilizing Structured Query Language (SQL) with those of the object-oriented, semantic database model for creating complex data. In particular, NETMARK takes advantage of the Oracle 8i object-relational database model using physical-address data types for very efficient keyword searches of records across both context and content. NETMARK also supports multiple international standards such as WEBDAV for drag-and-drop file management and SOAP for integrated information management using Web services. The document-organization and -searching capabilities afforded by NETMARK are likely to make this software attractive for use in disciplines as diverse as science, auditing, and law enforcement.

Lin, Shu-Chun↗

Feasibility of Decentralized Linear-Quadratic-Gaussian Control of Autonomous Distributed Spacecraft

A distributed satellite formation, modeled as an arbitrary number of fully connected nodes in a network, could be controlled using a decentralized controller framework that distributes operations in parallel over the network. For such problems, a solution that minimizes data transmission requirements, in the context of linear-quadratic-Gaussian (LQG) control theory, was given by Speyer. This approach is advantageous because it is non-hierarchical, detected failures gracefully degrade system performance, fewer local computations are required than for a centralized controller, and it is optimal with respect to the standard LQG cost function. Disadvantages of the approach are the need for a fully connected communications network, the total operations performed over all the nodes are greater than for a centralized controller, and the approach is formulated for linear time-invariant systems. To investigate the feasibility of the decentralized approach to satellite formation flying, a simple centralized LQG design for a spacecraft orbit control problem is adapted to the decentralized framework. The simple design uses a fixed reference trajectory (an equatorial, Keplerian, circular orbit), and by appropriate choice of coordinates and measurements is formulated as a linear time-invariant system.

Carpenter, J. Russell↗

Feasibility of Decentralized Linear-Quadratic-Gaussian Control of Autonomous Distributed Spacecraft

A distributed satellite formation, modeled as an arbitrary number of fully connected nodes in a network, could be controlled using a decentralized controller framework that distributes operations in parallel over the network. For such problems, a solution that minimizes data transmission requirements, in the context of linear-quadratic-Gaussian (LQG) control theory, was given by Speyer. This approach is advantageous because it is non-hierarchical, detected failures gracefully degrade system performance, fewer local computations are required than for a centralized controller, and it is optimal with respect to the standard LQG cost function. Disadvantages of the approach are the need for a fully connected communications network, the total operations performed over all the nodes are greater than for a centralized controller, and the approach is formulated for linear time-invariant systems. To investigate the feasibility of the decentralized approach to satellite formation flying, a simple centralized LQG design for a spacecraft orbit control problem is adapted to the decentralized framework. The simple design uses a fixed reference trajectory (an equatorial, Keplerian, circular orbit), and by appropriate choice of coordinates and measurements is formulated as a linear time-invariant system.

Carpenter, J. Russell↗

The data acquisition system for the Anglo-Australian Observatory 2-degree field project

The Anglo-Australian Observatory (AAO) is building a system that will provide a two-degree field of view at prime focus. A robot positioner will be used to locate up to 400 optical fibers at pre-determined positions in this field. While observations are being made using one set of 400 fibers, the robot will be positioning a second set of fibers in a background field that can be moved in to replace the first when the telescope is moved to a new position. The fibers feed two spectrographs each with a 1024 square CCD detector. The software system being produced to control this involves Vaxes for overall control and data recording, UNIX workstations for fiber configuration calculations and on-line data reduction, and VME systems running VxWorks for real-time control of critical parts such as the positioner robot. The system has to be able to interact with the observatory's present data acquisition systems, which use the ADAM system. As yet, the real-time parts of ADAM have not been ported to Unix, and so we are having to produce a smaller-scale system that is similar but inherently distributed (which ADAM is not). We are using this system as a testbed for ideas that we hope may eventually influence an ADAM II system. The system we are producing is based on a message system that is designed to be able to handle inter-process and inter-processor messages of any length, efficiently, and without ever requiring a task to block (i.e., be unresponsive to 'cancel' messages, enquiry messages), other than when deliberately waiting for external input - all of which will be through such messages. The essential requirement is that a message 'send' operation should never be able to block. The messages will be hierarchical, self-defining, machine-independent data structures. This allows us to provide very simple monitoring of messages for diagnostic purposes, and allows general purpose interface programs to be written without needing to share precise byte by byte message format definitions. Programs in this system have interfaces defined simply in terms of named actions and their parameters. Real-time control programs are required to be able to handle a number of such actions concurrently; data reduction programs will normally only need to handle one action at a time ('process an image', 'display a spectrum', etc).

Shortridge, K.↗

Integration of a Decentralized Linear-Quadratic-Gaussian Control into GSFC's Universal 3-D Autonomous Formation Flying Algorithm

A decentralized control is investigated for applicability to the autonomous formation flying control algorithm developed by GSFC for the New Millenium Program Earth Observer-1 (EO-1) mission. This decentralized framework has the following characteristics: The approach is non-hierarchical, and coordination by a central supervisor is not required; Detected failures degrade the system performance gracefully; Each node in the decentralized network processes only its own measurement data, in parallel with the other nodes; Although the total computational burden over the entire network is greater than it would be for a single, centralized controller, fewer computations are required locally at each node; Requirements for data transmission between nodes are limited to only the dimension of the control vector, at the cost of maintaining a local additional data vector. The data vector compresses all past measurement history from all the nodes into a single vector of the dimension of the state; and The approach is optimal with respect to standard cost functions. The current approach is valid for linear time-invariant systems only. Similar to the GSFC formation flying algorithm, the extension to linear LQG time-varying systems requires that each node propagate its filter covariance forward (navigation) and controller Riccati matrix backward (guidance) at each time step. Extension of the GSFC algorithm to non-linear systems can also be accomplished via linearization about a reference trajectory in the standard fashion, or linearization about the current state estimate as with the extended Kalman filter. To investigate the feasibility of the decentralized integration with the GSFC algorithm, an existing centralized LQG design for a single spacecraft orbit control problem is adapted to the decentralized framework while using the GSFC algorithm's state transition matrices and framework. The existing GSFC design uses both reference trajectories of each spacecraft in formation and by appropriate choice of coordinates and simplified measurement modeling is formulated as a linear time-invariant system. Results for improvements to the GSFC algorithm and a multiple satellite formation will be addressed. The goal of this investigation is to progressively relax the assumptions that result in linear time-invariance, ultimately to the point of linearization of the non-linear dynamics about the current state estimate as in the extended Kalman filter. An assessment will then be made about the feasibility of the decentralized approach to the realistic formation flying application of the EO-1/Landsat 7 formation flying experiment.

Folta, David C.↗

Anisotropic Satellite Galaxy Quenching: A Unique Signature of Energetic Feedback by Supermassive Black Holes?

The quenched fraction of satellite galaxies is aligned with the orientation of the halo's central galaxy, such that on average, satellites form stars at a lower rate along the major axis of the central. This effect, called anisotropic satellite galaxy quenching (ASGQ), has been found in observational data and cosmological simulations. Analyzing the IllustrisTNG simulation, Martín-Navarro et al. recently argued that ASGQ is caused by anisotropic energetic feedback and constitutes "compelling observational evidence for the role of black holes in regulating galaxy evolution." In this Letter, we study the causes of ASGQ in state-of-the-art galaxy formation simulations to evaluate this claim. We show that cosmological simulations predict that on average, satellite galaxies along the major axis of the dark matter halo tend to have been accreted at earlier cosmic times and are hosted by subhalos of larger peak halo masses. As a result, a modulation of the quenched fraction with respect to the major axis of the central galaxy is a natural prediction of hierarchical structure formation. We show that ASGQ is predicted by the UniverseMachine galaxy formation model, a model without anisotropic feedback. Furthermore, we demonstrate that even in the IllustrisTNG simulation, anisotropic satellite accretion properties are the main cause of ASGQ. Ultimately, we argue that ASGQ is not a reliable indicator of supermassive black hole feedback in galaxy formation simulations and, thus, should not be interpreted as such in observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NGEE Arctic Phase 4 Plant Functional Type Framework for Pan-Arctic Vegetation

The NGEE-Arctic research team identified a common set of hierarchical plant functional types (PFTs) for pan-arctic vegetation that we will use across our research activities. Interdisciplinary work within a large team requires agreement regarding levels of functional organization so that knowledge, data, and technologies can be shared and combined effectively. The team has identified plant functional types as a crucial area where such interoperability is needed. PFTs are used to represent plant pools and fluxes within models, summarize observational data, and map vegetation across the landscape. Within each of these applications, varying levels of PFT specificity are needed according to the specific scientific research goal, computational limitations, and data availability. By agreeing on a specific hierarchical framework for grouping variables in our vegetation data, we ensure the resulting research products will be robust, flexible, and scalable. In this document, we lay out the agreed upon PFT framework with definitions and references to existing literature. Table 1 included in the "NGA700_Phase4PFTFramework_about*" file outlines the relationship between NGEE-Arctic Phase 4, Tier 1 PFTs and the PFTs used within prominent arctic literature as well as publications by the NGEE-Arctic team during phases 1-3.This dataset consists of a table detailing a hierarchical PFT framework that spans 4 tiers with the most granular PFTs listed in tier 1 and the most general PFTs in tier 4. The PFTs within each tier has a single column in the dataset where the PFTs are named and a separate column where the characteristics used to define that PFT are listed. Grey fill of the cells is used to indicate where a given PFT starts to “lose” tier 1 details as you look from left to right. Note the excel file has merged cells to indicate grouping of PFTs across the Tiers- it will not translate into a delimited filetype (.csv, .txt, etc) without modification thus the hierarchical PFT framework table is available in three different file formats: 1) NGA700_Phase4PTS.xlsx – maintains the merged cells and grey fill; 2) NGA700_Phase4PTS.csv – merged cells are split, and grey fill is removed; 3) NGA700_Phase4PTS.pdf – image of the table with merged cells and grey fill. Metadata document included as a *.pdf and file-level metadata and data dictionary as *.csv files.

54 ENVIRONMENTAL SCIENCES↗

A Machine Learning Approach to Improve Air Traffic Management Initiatives

Collaborating closely with commercial air carriers and related organizations, the Federal Aviation Administration(FAA) regulates air traffic and ensures the safety and efficiency of air operations. Air traffic controllers make strategic decisions, such as delaying, rerouting, or canceling flights, partly based on guidance provided by the FAA’s Air TrafficControl System Command Center (ATCSCC). The guidance includes, among other things, control measures known asTraffic Management Initiatives (TMIs) designed to enhance safety and improve operational efficiency. TMIs play a crucial role in managing the demand and capacity within the U.S. National Airspace System (NAS). Two major TMIs that are routinely used (primarily to mitigate the adverse effects of bad weather) are Ground Delay Programs (GDPs) andGround Stops (GSs). In a GDP, flights destined for airports facing thunderstorm activity experience delays at their origin airports. This proactive approach minimizes the risk of routing aircraft through hazardous weather conditions and also replaces (fuel burning) airborne delays with ground delays. In a GS, a temporary restriction is imposed on the departure or arrival of aircraft at a specific airport or within a designated airspace. Although other TMIs (e.g., miles-in-trail) are also implemented as part of (air) traffic flow management in the NAS, the focus of this work is on GDPs and GSs. Since TMIs, by design, lead to flight delays or cancellations, it is crucial to put in place the right set of parameters(e.g., scope and duration of the GDP). For example, when the end time of a GDP extends beyond what is necessary, it imposes unnecessary delays on departing flights. This situation could occur as a result of inaccurate prediction of the(required) duration of the GDP based on the weather forecast. On the other hand, if a GDP ends prematurely before the underlying capacity constraints are resolved at the destination airport, it may result in airborne holding. The delicate balance lies in matching the termination of the GDP precisely with the resolution of capacity constraints, avoiding both the imposition of unnecessary ground delays and the need for airborne holding due to premature program termination.Failing to specify the right parameters for TMIs also leads to flight delays, creating a significant obstacle in managing the increasing traffic volumes causing increased work load for the controllers. To address this issue, we propose the integration of Machine Learning (ML) models in the traffic flow management(TFM) pipeline. In current operations, decisions are made by human experts based on extensive training, historical patterns, available traffic and weather data. Since we have an abundance of data from past events that tell us the likely impact of various TMIs, by ingesting historical data, properly trained ML models can offer valuable insights and aid human decision-making. With the FAA increasingly exploring advanced analytics, ML emerges as a focal point for enhancing TFM within the National Airspace System (NAS). As a first step, this study aims to provide traffic controllers with decision-making support for the issuance and adjustment of TMIs. Data analytics and machine learning have been previously employed to address some of the challenges associated with TMIs. Numerous studies have concentrated on various facets of TMI issuance, exploring factors influencing TMI parameters, including arrival rate, airport capacity, and delay prediction. For example, using weather forecasts, several statistical methods were used to produce probabilistic capacity profiles which in conjunction with deterministic models provided insights into the GDP planning process [1–4]. The downside of using deterministic models is that they rely on fixed inputs and predetermined rules, which lack the ability to account for the inherent uncertainty and variability present in real-world scenarios. In a separate series of studies, researchers aimed to predict the occurrences of GDPs and GSs. The majority of these studies utilized various supervised learning methods, including Decision Trees, Naive Bayes, Support VectorMachines, and Random Forests to analyze the influence of weather conditions and arrival demand on TMI incidents[5–8]. However, these studies primarily focused on predicting the incidence of TMIs without explicitly addressing the scope of TMIs, including their duration and their geographical coverage. Furthermore, the emphasis of these studies was largely on GDPs, given their higher frequency and longer duration when compared to GSs. A limited number of studies focused on predicting the parameters of TMIs, specifically addressing their duration and extent. In one such study focusing on optimizing the TMI parameters at San Francisco International Airport (SFO),the authors utilized a probabilistic forecast of fog [9]. They simulated various capacity scenarios based on the (fog)burn-off forecasts, selecting GDP parameters that minimized airborne and overall ground delays. However, this approach exclusively emphasizes stratus (fog) burn-off as the primary determinant of GDP and GS, neglecting other influential factors like severe weather events, runway closures, lower capacity than traffic demand, and other important variables. Given the complexity of predicting the TMI and determining its scope, we seek a more holistic approach. We aim to consider all significant factors that could impact TMIs and their parameters. What sets this research apart is the fusion of all data sources relevant to the issuance and adjustment of TMIs and it represents the first comprehensive attempt to optimize TMIs in this manner. Since this comprehensive solution involves various aspects, we break down the problem into smaller components and input all parameters into a unified model called the “TMI Adjuster”. Figure 1 shows the overall framework and the list of datasets used in each model. The objective of the TMI Adjuster module is to deliver reliable, consistent and expedited recommendations for the progression, adjustment, and termination of TMIs. The ML solution entails developing a pipeline capable of predicting the necessity of a TMI (e.g., GS or GDP) along with its various parameters. For example, in the case of a GS, this includes the scope of the GS either in terms of distance from the destination airport or based on pre-defined airspace sectors. Here, scope refers to those regions and departing airports that are subject to the GS. In this paper, we concentrate on the issuance of GSs in the three major airports in the New York area — LaGuardia(LGA), John F. Kennedy International (JFK), and Newark Liberty International (EWR). We fuse traffic, weather and other relevant aviation data from years 2017 to 2019 to train and validate the ML models. In particular, we use the following datasets: •Terminal Aerodrome Forecast (TAF): meteorological forecasts specific to each airport, issued four times a day, covering predefined time periods. •TMI data: includes all GSs and GDPs along with their respective parameters. •Aviation System Performance Metrics (ASPM): includes traffic related data such as aircraft delays, arrival, and departure rates. •Notices to Airmen (NOTAMs): utilized to extract runway closure data and manage interdependencies between terminals in close proximity. •Flight cancellation data •Airspace Flow Programs (AFP): includes information on flight airborne holdings caused by TMIs. The data preprocessing entails transforming ASPM, TMI, AFP, NOTAMs, and weather data into an hourly format and consolidating all datasets by merging them based on date and time as the primary key. The TMI Adjuster framework comprises two parallel models: one dedicated to GS and a second model focused on GDP. As previously mentioned, our specific focus is on the GS model as a multi-classification problem. In this framework, each data point of the GS model input summarizes ten hours of data. Specifically, the data loader for the GS model generates the input and output of the model as follows: at a given time step, the input includes the actual traffic, weather, and TMI data from the two-hour window before the time step, alongside the weather forecast and scheduled traffic for the next 8 hours starting from the time step. Based on this information, the output of the GS model for each time interval consists of three dimensions. The first dimension represents a binary decision on whether there should be a GS in place for the next hour or not. The second dimension is related to the scope of the GS in the United States, and the third dimension is related to the scope of the GS in Canada (i.e., to determine if the GS impacts airports in Canada).One of the challenges with TMI modeling is the sparsity of TMI events, particularly regarding its scope. To address this challenge in the scope of the GS model output, we implement grouping. The GS scope for the US region is defined based on a list of centers that should be included when the GS is in place. With 20 centers in the US, we utilized historical data to group them into 4 categories. In particular, we summarized our historical data in a graph format where nodes represent centers, and link weights are defined based on the co-occurrence of centers in the scope parameter ofTMIs. By identified strongly connected components in this graph, we were able to partition the centers into four groups. We consider two model structures for the GS Model. Firstly, a hierarchical classification model [10], where the human decision-making for a GS is of hierarchical nature. The decision-maker first decides whether there is a need fora GS, and if the answer is yes, determines the scope. A hierarchical classification model organizes the problem into a class hierarchy, typically a tree or a Directed Acyclic Graph (DAG) structure, and considers the dependency of the decision in the previous step to the next component [10]. Here, we employ the local classifier per level approach, which involves training one multi-class classifier for each level of the class hierarchy. The second structure is the independent structure. In this setting, as the name suggests, we do not consider the dependency of the decisions in the different dimensions of the output of the model. Instead, for each dimension, we train a multi-class classifier independently. Table 1 summarizes GS model statistics for training, validation and testing. The table documents the effect of limiting data to the time steps when there was actually a TMI in place or when a TMI had just terminated. This resulted in a more balanced distribution of the GS class(GS positive class)versus “No GS”(GS negative class), which might help the training process. While JFK and LGA follow very similar distributions, with 40% and 42% GS positive class respectively, EWR has proportionally fewer GS incidents at 28%. Our subsequent phase involves evaluating the performance of both hierarchical structure and independent structure using different state-of-the-art multi-class classifier models such as Random Forest, Decision Trees, K-nearest Neighbors, and Logistic Regression and forecast the duration and scope of the GSs.

Farzan Masrour Shalmani↗