High Performance Computing User Group Meeting - December 10, 2025
INL HPC team provided updates related to the INL HPC program and HPC systems for HPC User Group Quarterly Review - December 10, 2025
99 - GENERAL AND MISCELLANEOUS↗
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Research and Project Activities in Astrophysics
In collaboration with G Micela, S. Sciortino, and others at the Osservatorio Astronomico di Palermo G. S. Valens, we conducted studies of X-ray emission from normal stars, primarily via observations of several open star clusters and star forming regions (viz. the Pleiades, NBC 2516, NBC 2264, and the Orion Nebula Cluster). Our work was based on combined data from several X-ray observatories, Einstein, ROSAT, XMM-Newton and Chandra, as well as ground-based optical and radio data. Preliminary results were presented at several meetings: HEAD/AAS, November, 1997 a 195th AAS Meeting, January 2000 a Three Islands Conference, April 2000 a X-ray Astronomy 2000, September 2000 a 197th AAS Meeting, January 2001 Two Years of Science with Chandra, September 2001
Harnden, F. Rick, Jr.↗
The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions
We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.
Herman, Kristina M.↗
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods
Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Unsupervised learning from three-component accelerometer data to monitor the spatiotemporal evolution of meso-scale hydraulic fractures
Enhanced geothermal systems can provide a substantial share of the global energy demand. There exist several hurdles in the engineering implementations of such geothermal systems. One such hurdle is the accurate monitoring of the fracture networks created in subsurface through hydraulic stimulation of these systems. Micro seismicity associated with the stimulation is the primary means to locate the event hypocenters for estimating the stimulated rock volume. Existing methods for location the hypocenters are restricted to only the highest amplitude impulsive signals that are simultaneously detected on several sensors. Consequently, a large portion (usually ~99%) of the measurements are left unused. In this paper, an unsupervised manifold-approximation followed by clustering of 3-component accelerometer data is used to analyze the seismicity recorded on a monitoring well. With this method, a larger portion of the measured signal is used for the monitoring of the hydraulic fracture network. We analyze the EGS Collab experiment 1 microseismic data, recorded at the Sanford Underground Research Facility, South Dakota. Using the data from a single three-component accelerometer, the polarization features viz. Azimuth, incidence, rectilinearity, and planarity are used as inputs for the unsupervised manifold approximation followed by clustering. Our study shows that density-based clusters in the projected 3D space correspond to distinct types of hydraulically fractured zones around the injection point. Finally, we show that the temporal evolution of these clusters can be used to track fracture creation and propagation.
58 GEOSCIENCES↗
Defining the Environmental Adaptations of Genus Devosia: Insights into its Expansive Short Peptide Transport System and Positively Selected Genes
Devosia are well known for their dominance in soil habitats contaminated with various toxins and are best characterized for their bioremediation potential. In this study, we compared the genomes of 27 strains of Devosia with aim to understand their metabolic abilities. The analysis revealed their adaptive gene repertoire which was bared from 52% unique pan-gene content. A striking feature of all genomes was the abundance of oligo- and di-peptide permeases (oppABCDF and dppABCDF) with each genome harboring an average of 60.7±19.1 and 36.5±10.6 operon associated genes respectively. Apart from their primary role in nutrition, these permeases may help Devosia to sense environmental signals and in chemotaxis at stressed habitats. Through sequence similarity network analyses, we identified 29 Opp and 19 Dpp sequences that shared very little homology with any other sequence suggesting an expansive short peptidic transport system within Devosia. The substrate determining components of these permeases viz. OppA and DppA further displayed a large diversity that separated into 12 and 9 homologous clusters respectively in addition to large number of isolated nodes. We also dissected the genome scale positive evolution and found genes associated with growth (exopolyphosphatase, HesB_IscA_SufA family protein), detoxification (moeB, nifU-like domain protein, alpha/beta hydrolase), chemotaxis (cheB, luxR) and stress response (phoQ, uspA, luxR, sufE) were positively selected. The study highlights the genomic plasticity of the Devosia spp. for conferring adaptation, bioremediation and the potential to utilize a wide range of substrates. The widespread toxin-antitoxin loci and ‘open’ state of the pangenome provided evidence of plastic genomes and a much larger genetic repertoire of the genus which is yet uncovered.
59 BASIC BIOLOGICAL SCIENCES↗
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods
Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculations of VDE with LSDA and PBE-GGA functionals leading to better agreement with the reference values calculated with coupled cluster singles and doubles with perturbative triples [CCSD(T)]. Accurate prediction of VDE as an absolute of the highest occupied molecular orbital (HOMO) is challenging for DFAs. Our results show that VDEs estimated from the negative of HOMO eigenvalues with the LSIC-LSDA and Perdew–Zunger SIC-PBE are within 11 meV of the reference CCSD(T) results. Here, the LSIC method performs consistently well for the VDE estimates, from both the total energy differences and the absolute HOMO eigenvalues.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ligand Noninnocence in β-Diketiminate and β-Diketimine Copper Complexes
Metal–ligand cooperative systems have a long precedent in catalysis, with the classification depending on the site of substrate bond cleavage and formation and on redox state changes. Recently, our group reported the participation of a β-diketiminate ligand in chemical bonding to heterocumulenes such as CO 2 and CS 2 by tricopper complexes, leading to cooperative catalysis. Herein, we report the reactivity of these copper clusters, [Cu 3 EL] – (E = S, Se; L = tris(β-diketiminate) cyclophane ligand), toward other electrophiles, viz. alkyl halides and Brønsted acids. We identified a family of ligand-functionalized complexes, Cu 3 EL (R) (R = primary alkyls), and a series of disubstituted products, Cu 3 EL (R) 2 , through single-crystal X-ray diffraction, mass spectrometry, and infrared and UV–visible spectroscopy. Furthermore, as part of mechanistic studies on these alkylation reactions, we evaluated the acid–base reactivity of these complexes and the influence of the backbone substitution on the reduction potential. Implications of these findings for ligand noninnocence and the relevance of the metal core as a cofactor for the ligand’s reactivity are discussed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Visualization of hydraulic fracture using physics-informed clustering to process ultrasonic shear waves
Ultrasonic transmission is sensitive to the spatial variation in mechanical properties of materials due to the presence of cracks/fractures. Wave propagation through fractured media introduces changes in the frequency content, travel time and transmission coefficient of the wave. A workflow based on physics-informed unsupervised learning is developed to process the transmitted ultrasonic-shear waveforms to non-invasively visualize the geomechanical alterations due to hydraulic fracturing. Novelty of the work involves the assignment of both statistically consistent and physically consistent clusters to the measurements of shear waveforms acquired across the one axial and two frontal planes. Physically consistent/relevant information is incorporated by considering the travel time of the peak of spectral energy and transmission coefficient of the transmitted waveform. The proposed workflow generates maps of geomechanical alterations across the frontal and axial planes of the sample. The outputs of the workflow are in good agreement with independent techniques viz. acoustic emission and X-ray computed tomography. Finally, the proposed workflow can be adapted for improved fracture characterization in the subsurface when processing sonic-logging, cross-wellbore seismic or surface seismic waveform data.
42 ENGINEERING↗
Characterization of physio-chemical properties of polymeric and electrochemical materials for aerospace flight
Sealed nickel cadmium cells having undergone a large number of cycles were discharged using the Hg/HgO reference electrode. The negative electrode exhibited the second plateau. SEM of negative plates of such cells show clusters of large crystals of cadmium hydroxide. These large crystals on the negative plates disappear after continuous overcharging in flooded cells. Atomic Absorption Spectroscopy and standard wet chemical methods are being used to determine the cell materials viz: nickel, cadmium, cobalt, potassum and carbonate. The anodes and cathodes are analyzed after careful examination and the condition of the separator material is evaluated.
Rock, M.↗
Cosmology with dropout selection: straw-man surveys & CMB lensing
In this study, we seek to prove the means, motive and opportunity of 2 ≤ z ≤ 5 dropout galaxies for large-scale structure. Together with low-z tracers, these samples would map practically every linear mode and facilitate a tomographic decomposition of the CMB lensing kernel over an unprecedented volume, thereby yielding a proxy for (the time evolution of) matter density fluctuations that provides compelling tests of horizon-scale General Relativity, neutrino masses and Inflation-- viz., curvature, running of the spectral index and a scale-dependent halo bias induced by (local) primordial non-Gaussianity. Focusing on color-color selection, we estimate the completeness, contamination, and spectroscopic survey speed of tailored Lyman-break galaxy (LBG) samples. We forecast the potential of CMB lensing cross-correlation, clustering redshifts and Redshift-Space Distortions (RSD) analyses. In particular, we estimate: the depth dependence of interlopers based on CFHTLS data and propagate this to biases in cosmology; new inferences of (non-linear) halo bias at these redshifts and depths using legacy data; detailed forecasts of LBG spectra as would be observed by DESI, PFS, and their successors. We further assess the relative competitiveness of potential spectroscopic facilities based on an intuitive figure-of-merit and define a modernisation of traditional selections to the photometric system of LSST where necessary. We confirm these science cases to be compelling for achievable facilities in the next decade by defining a LBG sample of increasing Lyman-alpha equivalent width with redshift, which delivers both percent-level RSD constraints on the growth rate at high- z and measurements of CMB lensing cross-correlation at z = 3 and 4 with a significance measured in the hundreds. Finally, we discuss the limitations and avenues for improvement beyond this initial exploration (abridged).
79 ASTRONOMY AND ASTROPHYSICS↗
Earthquakes - on the moon
Information obtained with the Apollo lunar seismic stations is discussed. The four types of natural seismic sources that have been identified are described, viz., thermal moonquakes, deep moonquakes, meteoroid impacts, and shallow moonquakes. It is suggested that: (1) the thermal quakes represent the slow cracking and movement of surface rocks; (2) the deep quakes are induced by the tide-generating force of the earth's gravity; (3) the meteoroids responsible for most of the observed impacts are in the mass range from 1 to 100 kg and are clustered in groups near the earth's orbit; and (4) the shallow quakes are similar to intraplate earthquakes and indicate that the moon is as seismically active as the interior regions of the earth's tectonic plates. The structure of the lunar interior as inferred from seismic signals due to both the last three natural sources and 'artificial' impacts of used spacecraft is examined in detail.
Nakamura, Y.↗