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Integrated System and Application Continuous Performance Monitoring and Analysis Capability

Scientific applications run on high-performance computing (HPC) systems are critical for many national security missions within Sandia and the NNSA complex. However, these applications often face performance degradation and even failures that are challenging to diagnose. To provide unprecedented insight into these issues, the HPC Development, HPC Systems, Computational Science, and Plasma Theory & Simulation departments at Sandia crafted and completed their FY21 ASC Level 2 milestone entitled "Integrated System and Application Continuous Performance Monitoring and Analysis Capability." The milestone created a novel integrated HPC system and application monitoring and analysis capability by extending Sandia's Kokkos application portability framework, Lightweight Distributed Metric Service (LDMS) monitoring tool, and scalable storage, analysis, and visualization pipeline. The extensions to Kokkos and LDMS enable collection and storage of application data during run time, as it is generated, with negligible overhead. This data is combined with HPC system data within the extended analysis pipeline to present relevant visualizations of derived system and application metrics that can be viewed at run time or post run. This new capability was evaluated using several week-long, 290-node runs of Sandia's ElectroMagnetic Plasma In Realistic Environments ( EMPIRE ) modeling and design tool and resulted in 1TB of application data and 50TB of system data. EMPIRE developers remarked this capability was incredibly helpful for quickly assessing application health and performance alongside system state. In short, this milestone work built the foundation for expansive HPC system and application data collection, storage, analysis, visualization, and feedback framework that will increase total scientific output of Sandia's HPC users.

97 MATHEMATICS AND COMPUTING↗

Integrated System and Application Continuous Performance Monitoring and Analysis Capability (Final)

Scientific applications run on high-performance computing (HPC) systems are critical for many national security missions within Sandia and the NNSA complex. However, these applications often face performance degradation and even failures that are challenging to diagnose. To provide unprecedented insight into these issues, the HPC Development, HPC Systems, Computational Science, and Plasma Theory & Simulation departments at Sandia crafted and completed their FY21 ASC Level 2 milestone entitled "Integrated System and Application Continuous Performance Monitoring and Analysis Capability." The milestone created a novel integrated HPC system and application monitoring and analysis capability by extending Sandia’s Kokkos application portability framework, Lightweight Distributed Metric Service (LDMS) monitoring tool, and scalable storage, analysis, and visualization pipeline. The extensions to Kokkos and LDMS enable collection and storage of application data during run time, as it is generated, with negligible overhead. This data is combined with HPC system data within the extended analysis pipeline to present relevant visualizations of derived system and application metrics that can be viewed at run time or post run. This new capability was evaluated using several week-long, 290-node runs of Sandia’s ElectroMagnetic Plasma In Realistic Environments (EMPIRE) modeling and design tool and resulted in 1TB of application data and 50TB of system data. EMPIRE developers remarked this capability was incredibly helpful for quickly assessing application health and performance alongside system state. In short, this milestone work built the foundation for expansive HPC system and application data collection, storage, analysis, visualization, and feedback framework that will increase total scientific output of Sandia’s HPC users.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fullerenes, fulleranes and polycyclic aromatic hydrocarbons in the Allende meteorite

In this paper, we confirm our earlier observations of fullerenes (C60 and C70) in the Allende meteorite (Becker et al., 1994a, 1995). Fullerene C60 was also detected in two separate C-rich (approximately 0.5-1.0%) dark inclusions (Heymann et al., 1987) that were hand picked from the Allende sample. The amounts of C60 detected were approximately 5 and approximately 10 ppb, respectively, which is considerably less than what was detected in the Allende 15/21 sample (approximately 100 ppb; Becker et al., 1994a, 1995). This suggests that fullerenes are heterogeneously distributed in the meteorite. In addition, we present evidence for fulleranes, (C60Hx), detected in separate samples by laser desorption (reflectron) time-of-flight (TOF) mass spectrometry (LDMS). The LDMS spectra for the Allende extracts were remarkably similar to the spectra generated for the synthetic fullerane mixtures. Several fullerane products were synthesized using a Rh catalyst (Becker et al., 1993a) and separated using high-performance liquid chromatography (HPLC). Polycyclic aromatic hydrocarbons (PAHs) were also observed ppm levels) that included benzofluoranthene and corannulene, a cup-shaped molecule that has been proposed as a precursor molecule to the formation of fullerenes in the gas phase (Pope et al., 1993).

NASA Center ARC↗

Advanced Laser Architecture for Two-Step Laser Tandem Mass Spectrometer

Future astrobiology missions will focus on planets with significant astrochemical or potential astrobiological features, such as small, primitive bodies and the icy moons of the outer planets that may host diverse organic compounds. These missions require advanced instrument techniques to fully and unambiguously characterize the composition of surface and dust materials. Laser desorptionionization mass spectrometry (LDMS) is an emerging instrument technology for in situ mass analysis of non-volatile sample composition. A recent Goddard LDMS advancement is the two-step laser tandem mass spectrometer (L2MS) instrument to address the need for future flight instrumentation to deconvolve complex organic signatures. The L2MS prototype uses a resonance enhanced multi-photon laser ionization mechanism to selectively detect aromatic species from a more complex sample. By neglecting the aliphatic and inorganic mineral signatures in the two-step mass spectrum, the L2MS approach can provide both mass assignments and clues to structural information for an in situ investigation of non-volatile sample composition. In this paper we will describe our development effort on a new laser architecture that is based on the previously flown Lunar Orbiter Laser Altimeter (LOLA) laser transmitter for the L2MS instrument. The laser provides two discrete midinfrared wavelengths (2.8 m and 3.4 m) using monolithic optical parametric oscillators and ultraviolet (UV) wavelength (266 nm) on a single laser bench with a straightforward development path toward flight readiness.

Laser↗

Technology Development of a Solid State 266 nm Laser for NASA’s Dragonfly Mission

NASA’s Dragonfly mission is a rotorcraft lander which will explore several geologic locations on Saturn’s moon, Titan and investigate evidence of surface-level prebiotic chemistry as well as search for chemical signatures of water-based and/or hydrocarbon-based life. To perform molecular composition investigations in-situ, the payload includes the Dragonfly Mass Spectrometer (DraMS), being developed at NASA’s Goddard Space Flight Center (GSFC). DraMS will utilize laser desorption mass spectrometry (LDMS) to interrogate surface samples and measure the organic composition. Enabling this science capability is the Throttled Hydrocarbon Analysis by Nanosecond Optical Source (THANOS) laser being developed at NASA-GSFC. The THANOS laser is comprised of a solid state, passively Q-Switched Nd:YAG oscillator which is frequency converted to 266 nm and utilizes a RTP high voltage electro-optic for pulse energy control. The laser outputs <2.0 ns pulses with a maximum energy of approximately 200 uJ which can be emitted in 1 - 50 shot bursts at 100 Hz while performing LDMS science operations. While operating, the laser has the capability to throttle its UV pulse energy output from full attenuation to maximum energy to provide varying levels of fluence on samples in the DraMS instrument. This paper reports the technology development and space qualification effort of the THANOS laser including vibration, thermal vacuum cycling, radiation as well as Titan atmospheric composition optical damage testing performed at NASA-GSFC from 2019 through 2022.

Matthew W Mullin↗

Extraterrestrial Helium (He@C60) Trapped in Fullerenes in the Sudbury Impact Structure

Fullerenes (C60 and C70) have recently been identified in a shock-produced breccia (Onaping Formation) associated with the 1.85-Ga Sudbury Impact Crater. The presence of parts-per-million levels of fullerenes in this impact structure raises interesting questions about the processes that led to the formation of fullerenes and the potential for delivery of intact organic material to the Earth by a large bolide (e.g., asteroid or comet). Two possible scenarios for the presence of fullerenes in the Sudbury impact deposits are that (1) fullerenes are synthesized within the impact plume from the C contained in the bolide; or (2) fullerenes are already present in the bolide and survived the impact event. The correlation of C and trapped noble gas atoms in meteorites is well established. Primitive meteorites contain several trapped noble gas components that have anomalous isotopic compositions, some of which may have a presolar origin. Several C-bearing phases, including SiC, graphite, and diamond, have been recognized as carriers of trapped noble gases. It has also been suggested that fullerenes (C60 and C70) might be a carrier of noble gas components in carbonaceous chondrites. Recently, fullerenes have been detected in separate samples in the Allende meteorite. Carbon-60 is large enough to enclose the noble gases He, Ne, Ar, Kr, and Xe, but it is too small to contain diatomic gases such as N2 or triatomic gases such as CO2. Recent experimental work has demonstrated that noble gases of a specific isotopic composition can be introduced into synthetic fullerenes at high temperatures and pressures; these encapsulated gases can then be released by the breaking of one or more C bonds during step-heating under vacuum. These thermal-release patterns for He encapsulated within the C60 molecule (He@C60) are similar to the patterns for acid residues of carbonaceous chondrites, suggesting that fullerenes could be an additional carrier of trapped noble gases in acid residues of meteorites. Analysis and Results: In order to characterize the noble gas compositions of the Sudbury fullerenes, we undertook a systematic study of acid-resistant residues throughout the C-rich layer (Black member) of the Onaping Formation. Samples were demineralized and extracted using standard techniques. The Onaping extracts were analyzed using several techniques, including UV-Vis adsorption, electro spray mass spectrometry, and laser desorption (linear and reflectron) time-of-flight (TOF) mass spectrometry (LDMS). The Sudbury fullerenes were then separated and purified using HPLC coupled with a photo diode array detector. The HPLC extracts containing the purified fullerenes were loaded into a metal tube furnace within a glove box under a N atmosphere in preparation for noble gas analyses. The 3-He and 4-He content of the fullerene extracts was measured using previously reported standard techniques . Discussion: Fullerenes (C60 and C70) in the Sudbury Impact Structure have been found to contain trapped He with a 3-He/4-He ratio greater than 5 x 10(exp -4). The 3-He/4-He ratio exceeds the accepted solar value by more than 30% and is more than 10x higher than the maximum reported mantle value. Terrestrial nuclear reactions or cosmic-my bombardment are not sufficient to generate such a high ratio. The 3-He/4-He ratios in the Sudbury fullerenes are similar to those determined for interplanetary dust particles. The greater-than-solar ratios of 3-He/4-He in the Sudbury fullerenes may indicate a presolar origin, although alternative mechanisms occurring in the ISM to explain these high ratios (e.g., spallation reactions, selective He implantation, etc.) cannot be entirely ruled out. We are currently attempting to isolate enough fullerene material to measure anomalous Ne (or Kr or Xe) contained within the C60 (e.g., the "pure" 22-Ne component) and thus determine whether the Sudbury fullerenes are indeed presolar in origin.

Becker, L.↗

Analysis of Organic Compounds in Mars Analog Samples

The detailed characterization of organic compounds that might be preserved in rocks, ices, or sedimentary layers on Mars would be a significant step toward resolving the question of the habitability and potential for life on that planet. The fact that the Viking gas chromatograph mass spectrometer (GCMS) did not detect organic compounds should not discourage further investigations since (a) an oxidizing environment in the near surface fines analyzed by Viking is likely to have destroyed many reduced carbon species; (b) there are classes of refractory or partially oxidized species such as carboxylic acids that would not have been detected by the Viking GCMS; and (c) the Viking landing sites are not representative of Mars overall. These factors motivate the development of advanced in situ analytical protocols to carry out a comprehensive survey of organic compounds in martian regolith, ices, and rocks. We combine pyrolysis GCMS for analysis of volatile species, chemical derivatization for transformation of less volatile organics, and laser desorption mass spectrometry (LDMS) for analysis of elements and more refractory, higher-mass organics. To evaluate this approach and enable a comparison with other measurement techniques we analyze organics in Mars simulant samples.

Mahaffy, P. R.↗

Analytical Protocols for Analysis of Organic Molecules in Mars Analog Materials

A range of analytical techniques and protocols that might be applied b in situ investigations of martian fines, ices, and rock samples are evaluated by analysis of organic molecules m Mars analogues. These simulants 6om terrestrial (i.e. tephra from Hawaii) or extraterrestrial (meteoritic) samples are examined by pyrolysis gas chromatograph mass spectrometry (GCMS), organic extraction followed by chemical derivatization GCMS, and laser desorption mass spectrometry (LDMS). The combination of techniques imparts analysis breadth since each technique provides a unique analysis capability for Certain classes of organic molecules.

Mahaffy, Paul R.↗

The Icebreaker Mission to Search for Life on Mars

The search for evidence of life on Mars is the ultimate motivation for its scientific exploration. The results from the Phoenix mission indicate that the high N. latitude ice-rich regolith at low elevations is likely to be a recently habitable place on Mars [Stoker et al., 2010]. The near-surface ice likely provided adequate water activity during periods of high obliquity, 3 to 10 Myr ago. Carbon dioxide and nitrogen are present in the atmosphere, and nitrates may be present in the soil. Together with iron in basaltic rocks and perchlorate in the soil they provide carbon and energy sources, and oxidative power to drive metabolism. Furthermore, the presence of organics is possible, as thermally reactive perchlorate would have prevented their detection by Viking and Phoenix. The Mars Icebreaker Life mission [McKay et al., 2013] focuses on the following science goals: (1) Search for biomolecular evidence of life; (2) Search for organic matter from either exogeneous or endogeneous sources using methods that are not effected by the presence of perchlorate; (3) Characterize oxidative species that produced reactivity of soils seen by Viking; and 4) Assess the habitability of the ice bearing soils. The Icebreaker Life payload (Figure 1) includes a 1-m rotary percussive drill that brings cuttings samples to the surface where they are delivered to three instruments (Fig. 1), the Signs of Life Detector (SOLID) [Parro et al., 2011] for biomolecular analysis, Laser Desorption Mass Spectrometer (LDMS) [??? 2015]) for broad spectrum organic analysis, and Wet Chemistry Laboratory (WCL) [Hecht et al., 2009] for detecting soluble species of nutrients and reactive oxidants. The Icebreaker payload fits on the Phoenix spacecraft and can land at the well-characterized Phoe-nix landing site in 2020 in a Discovery-class mission.

Carbon dioxide and nitrogen↗

Two-Step Resonance-Enhanced Desorption Laser Mass Spectrometry for In Situ Analysis of Organic-Rich Environments

A wide diversity of planetary surfaces in the solar system represent high priority targets for in situ compositional and contextual analysis as part of future missions. The planned mission portfolio will inform our knowledge of the chemistry at play on Mars, icy moons, comets, and primitive asteroids, which can lead to advances in our understanding of the interplay between inorganic and organic building blocks that led to the evolution of habitable environments on Earth and beyond. In many of these environments, the presence of water or aqueously altered mineralogy is an important indicator of habitable environments that are present or may have been present in the past. As a result, the search for complex organic chemistry that may imply the presence of a feedstock, if not an inventory of biosignatures, is naturally aligned with targeted analyses of water-rich surface materials. Here we describe the two-step laser mass spectrometry (L2MS) analytical technique that has seen broad application in the study of organics in meteoritic samples, now demonstrated to be compatible with an in situ investigation with technique improvements to target high priority planetary environments as part of a future scientific payload. An ultraviolet (UV) pulsed laser is used in previous and current embodiments of laser desorption/ionization mass spectrometry (LDMS) to produce ionized species traceable to the mineral and organic composition of a planetary surface sample. L2MS, an advanced technique in laser mass spectrometry, is selective to the aromatic organic fraction of a complex sample, which can provide additional sensitivity and confidence in the detection of specific compound structures. Use of a compact two-step laser mass spectrometer prototype has been previously reported to provide specificity to key aromatic species, such as PAHs, nucleobases, and certain amino acids. Recent improvements in this technique have focused on the interaction between the mineral matrix and the organic analyte. The majority of planetary targets of astrobiological interest are characterized by the presence of water or hydrated mineral phases. Water signatures can indicate a history of available liquid water that may have played an important role in the chemical environment of these planetary surfaces and subsurfaces. The studies we report here investigate the influence of water content on the detectability of organics by L2MS in planetary analog samples.

primitive asteroids↗

Development of a Linear Ion Trap Mass Spectrometer (LITMS) Investigation for Future Planetary Surface Missions

Future surface missions to Mars and other planetary bodies will benefit from continued advances in miniature sensor and sample handling technologies that enable high-performance chemical analyses of natural samples. Fine-scale (approx.1 mm and below) analyses of rock surfaces and interiors, such as exposed on a drill core, will permit (1) the detection of habitability markers including complex organics in association with their original depositional environment, and (2) the characterization of successive layers and gradients that can reveal the time-evolution of those environments. In particular, if broad-based and highly-sensitive mass spectrometry techniques could be brought to such scales, the resulting planetary science capability would be truly powerful. The Linear Ion Trap Mass Spectrometer (LITMS) investigation is designed to conduct fine-scale organic and inorganic analyses of short (approx.5-10 cm) rock cores such as could be acquired by a planetary lander or rover arm-based drill. LITMS combines both pyrolysis/gas chromatograph mass spectrometry (GCMS) of sub-sampled core fines, and laser desorption mass spectrometry (LDMS) of the intact core surface, using a common mass analyzer, enhanced from the design used in the Mars Organic Molecule Analyzer (MOMA) instrument on the 2018 ExoMars rover. LITMS additionally features developments based on the Sample Analysis at Mars (SAM) investigation on MSL and recent NASA-funded prototype efforts in laser mass spectrometry, pyrolysis, and precision subsampling. LITMS brings these combined capabilities to achieve its four measurement objectives: (1) Organics: Broad Survey Detect organic molecules over a wide range of molecular weight, volatility, electronegativity, concentration, and host mineralogy. (2) Organic: Molecular Structure Characterize internal molecular structure to identify individual compounds, and reveal functionalization and processing. (3) Inorganic Host Environment Assess the local chemical/mineralogical makeup of organic host phases to help determine deposition and preservation factors. (4) Chemical Stratigraphy Analyze the fine spatial distribution and variation of key species with depth.

Mars↗

Design and Demonstration of the Mars Organic Molecule Analyzer (MOMA) on the ExoMars 2018 Rover

The Mars Organic Molecule Analyzer (MOMA) investigation is a key astrobiology experiment scheduled to launch on the joint ESA-Roscosmos ExoMars 2018 rover mission. MOMA will examine the chemical composition of geological samples acquired from depths of up to two meters below the martian surface, where fragile organic molecules may be protected from destructive cosmic radiation and/or oxidative chemical reactions. The heart of the MOMA mass spectrometer subsystem (i.e., MOMA-MS) is a miniaturized linear ion trap (LIT) that supports two distinct modes of operation to detect: i) volatile and semi-volatile, low-to-moderate mass organics (less than or equal to 500 Da) via pyrolysis coupled with gas chromatography mass spectrometry (pyr/GCMS); and, ii) more refractory, moderate-to-high mass compounds (up to 1000 Da) via laser desorption (LDMS) at ambient Mars pressures. Additionally, the LIT mass analyzer enables selective ion trapping via multi-frequency waveform ion excitation (e.g., stored waveform inverse Fourier transform, or SWIFT), and structural characterization of complex molecules using tandem mass spectrometry (MSIMS). A high-fidelity Engineering Test Unit (ETU) of MOMAMS, including the LIT subassembly, dual-gun electron ionization source, micropirani pressure gauge, solenoid-driven aperture valve, redundant detection chains, and control electronics, has been built and tested at NASA GSFC under relevant operational conditions (pressure, temperature, etc.). Spaceflight qualifications of individual hardware components and integrated subassemblies have been validated through vibration, shock, thermal, lifetime, and performance evaluations. The ETU serves as a pathfinder for the flight model buildup, integration and test, as the ETU meets the form, fit and function of the flight unit that will be delivered to MPS in late 2015. To date, the ETU of MOMA-MS has been shown to meet or exceed all functional requirements, including mass range, resolution, accuracy, instrumental drift, and Iimit-of-detection specifications, thereby enabling the primary science objectives of the MOMA investigation and ExoMars 2018 mission.

Mars Organic Molecule Analyzer↗

UV Laser Development for In Situ Planetary Lander Instruments

Mass and Raman spectrometers represent progressive analytical platforms for future in situ lander missions to explore the surface chemistry of planetary bodies across the Solar System. Europa, the Moon, and Mars are some of the primary targets for future NASA missions to search for extraterrestrial life and potentially habitable environments beyond Earth, further our understanding of the timing and formation of the Solar System and identify potentially viable economic resources such as water and/or valuable metal assets. The CORALS (Characterization of Ocean Residues And Life Signatures) and CRATER (Characterization of Regolith And Trace Economic Resources) instruments are UV laser-enabled OrbitrapTM mass spectrometers currently under development for prospective lander missions to Europa and the Moon, respectively. The Raman Mass Spectrometer (RAMS) is a dual wavelength (UV and visible) laser enabled hybrid instrument that incorporates laser desorption/ ionization mass spectrometry (LDMS) and micro-Raman microspectroscopy imaging (μRS) into a compact instrument package for multiple planetary missions to the inner and outer Solar System. The Pulse Laser Ablation Sampling and Mass Analysis (PLASMA) instrument combines a multi-wavelength laser (deep-UV to near-IR), plasma source, and collision cell with a heritage quadrupole mass spectrometer (QMS) to enable high precision trace element analyses for a future Lunar lander instrument. We report on the advancement of four compact, robust, and high technology readiness level (TRL) solid state lasers operating at wavelengths 213 nm, 266 nm, 515 nm, 532 nm and 1064 nm that serve as the sampling and ionization sources, for the CRATER, CORALS, RAMS and PLASMA investigations.

Molly Fahey↗

Performance of the Dragonfly Mass Spectrometer (DraMS) Programmable UV Laser Source Engineering Test Unit (ETU)

NASA’s Dragonfly mission will sample surface materials from multiple sites on Saturn’s largest moon, Titan, in exploration of its potential for prebiotic chemistry. We report on the performance of our short-pulsed UV laser transmitter, developed for the Dragonfly’s on-board Mass Spectrometer (DraMS). Our engineering test unit (ETU) has completed flight qualification and demonstrated its operational science requirements, such that the final flight unit build can begin. The Titan Hydrocarbon Analysis Nanosecond Optical Source (THANOS) ETU laser produces 266 nm laser pulses at programmable energy levels in order to create high resolution laser desorption mass spectrometry (LDMS) measurements. The laser operates in short bursts of 1-50 pulses, each at < 2 ns pulse width, at a 100 Hz repetition rate. Creating a sealed Titanium unit, capable of operation on the extreme environment of Titan’s surface was a major engineering challenge. The laser successfully demonstrated its ability to meet all operational requirements in terms of pulse energy, beam pointing on target and repeatability even after extensive environmental testing.

Matthew W Mullin↗

Performance of the Dragonfly Mass Spectrometer (DraMS) Programmable UV Laser Source Engineering Test Unit (ETU)

NASA’s Dragonfly mission will sample surface materials from multiple sites on Saturn’s largest moon, Titan, in exploration of its potential for prebiotic chemistry. We report on the performance of our short-pulsed UV laser transmitter, developed for the Dragonfly’s on-board Mass Spectrometer (DraMS). Our engineering test unit (ETU) has completed flight qualification and demonstrated its operational science requirements, such that the final flight unit build can begin. The Titan Hydrocarbon Analysis Nanosecond Optical Source (THANOS) ETU laser produces 266 nm laser pulses at programmable energy levels in order to create high resolution laser desorption mass spectrometry (LDMS) measurements. The laser operates in short bursts of 1-50 pulses, each at < 2 ns pulse width, at a 100 Hz repetition rate. Creating a sealed Titanium unit, capable of operation on the extreme environment of Titan’s surface was a major engineering challenge. The laser successfully demonstrated its ability to meet all operational requirements in terms of pulse energy, beam pointing on target and repeatability even after extensive environmental testing.

Matthew Mullin↗

A Case For Intra-rack Resource Disaggregation in HPC

The expected halt of traditional technology scaling is motivating increased heterogeneity in high-performance computing (HPC) systems with the emergence of numerous specialized accelerators. As heterogeneity increases, so does the risk of underutilizing expensive hardware resources if we preserve today’s rigid node configuration and reservation strategies. This has sparked interest in resource disaggregation to enable finer-grain allocation of hardware resources to applications. However, there is currently no data-driven study of what range of disaggregation is appropriate in HPC. To that end, we perform a detailed analysis of key metrics sampled in NERSC’s Cori, a production HPC system that executes a diverse open-science HPC workload. In addition, we profile a variety of deep-learning applications to represent an emerging workload. We show that for a rack (cabinet) configuration and applications similar to Cori, a central processing unit with intra-rack disaggregation has a 99.5% probability to find all resources it requires inside its rack. In addition, ideal intra-rack resource disaggregation in Cori could reduce memory and NIC resources by 5.36% to 69.01% and still satisfy the worst-case average rack utilization.

97 MATHEMATICS AND COMPUTING↗