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At least 127 records · Page 7

Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'

These trajectories, scripts, and analysis performed on Summit underly the work published as 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'. The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerate M-TIP on GPUs and deploy to Summit and NERSC-9 (against simulated data) WBS 2.2.4.05 ExaFEL, Milestone ADSE13-199

We evaluated the orientation matching step in the M-TIP SPI workflow for potential offloading to accelerators. We ported the code to GPUs, benchmarked it, optimized and down-selected the best versions. The accelerated version of the orientation matching code that was developed at LANL (LANL GPU v3) is 34-55X faster than sequential, 2.4-4.9X faster than the fastest OpenMP open source version we found (FAISS OpenMP) and 1.5-4X faster than the fastest GPU open source version we found (FAISS GPU). Summit single-node GPU versions were somewhat faster than Cori GPU. Image size plays a role; mid-range image sizes take more time. The LANL CUDA multi-node, multi-GPU implementation shows mostly linear strong scaling. I/O also plays a large role; splitting data into parts improves read time and burst buffers dramatically improve read times. This work will be integrated into the M-TIP workflow as part of the next milestone ADSE13-193.

97 MATHEMATICS AND COMPUTING↗

Demonstration of Algorithm for Sensor Placement Optimization using Simulation Data

This deliverable reports FY26 progress in advancing a neural-network-based Green’s-function framework for reconstructing neutron-flux distributions from ex-core measurements and for translating reconstruction requirements into a practical detector-layout strategy. Building on the FY25 formulation, the present work had two main objectives: (1) refine and re-evaluate the reconstruction methodology on an updated Purdue University Reactor Number One (PUR-1) model, and (2) develop a systematic, Green’s-function-guided procedure for boundary detector placement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Haze and sun angle effects on automatic classification of satellite data-simulation and correction

Variations in sun angle and haze level change the spectral signatures collected by multispectral scanners (MSS). This paper describes methods and computer programs that have been developed to simulate the effect of such variations and to correct for them. A basic program, Prediction of the Response of Earth Pointed Sensors (PREPS), is used to calculate the response of the sensor as a function of solar angle, atmospheric haze level, and target reflectance. It is then simply a matter of interpolating these results to simulate changes in haze level or solar angle. In principle, this can be done for any sensor, although at the present time it has been completed for only one - the ERTS-1 MSS.

Potter, J. F.↗

An evaluation of thematic mapper simulator data for the geobotanical discrimination of rock types in Southwest Oregon

Rock type identification may be assisted by the use of remote sensing of associated vegetation, particularly in areas of dense vegetative cover where surface materials are not imaged directly by the sensor. The geobotanical discrimination of ultramafic parent materials was investigated and analytical techniques for lithologic mapping and mineral exploration were developed. The utility of remotely sensed data to discriminate vegetation types associated with ultramafic parent materials in a study area in southwest Oregon were evaluated. A number of specific objectives were identified, which include: (1) establishment of the association between vegetation and rock types; (2) examination of the spectral separability of vegetation types associated with rock types; (3) determination of the contribution of each TMS band for discriminating vegetation associated with rock types and (4) comparison of analytical techniques for spectrally classifying vegetation.

Weinstock, K. J.↗