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

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DOE OSTI2020

PDQ Users Manual Version 1 for PDQ Code Version 1.12

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

PDQ Users Manual. Manual Version 2, for PDQ Code Version 1.20

PDQ is a tool for the management of the input and execution of batch jobs for simulation codes that use a text based input system. It accomplishes this goal by operating at two levels. First, it takes input file templates (commonly known at LANL as input deck templates) and creates multiple instantiations by performing substitutions of data from table files into symbols (variables) found in the template. Second, it provides commands to submit the created files to the SLURM batch system for execution. These two activities taken together produce a whole that is greater than the sum of its parts and provides an elegant way of executing studies across multiple similar simulations while minimizing the risk of typographical errors in the input files. PDQ was originally developed as a job management system called XVS by Jeff McAninch while he was at LANL. Besides the capabilities described here, XVS had many other features specific for interactions with particular simulation codes. After Jeff’s departure, maintenance of XVS was taken over by Rendell Carver; he added some new features as well as kept it functioning as the batch system at LANL was changed from LSF to MOAB to SLURM. In 2017, Rob Pelak decided to develop a different version that removed the additional features (many of which were rendered obsolete with the retirement of the simulation code or batch system that they supported) and produced a cleaner “bare bones” version of XVS. A few other behaviors of XVS that Rob found irksome were altered. Rob gave the resulting code a new name: PDQ. In 2022 Danielle McDermott developed a version that runs under Python 3.X. As suggested by Rob, she used the python2to3 utility to identify most changes. Given that PDQ continues to operate with Python version 2.7 we have advanced the version number to 1.20.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Finite Element Analysis System Workflow Tools

A collection of MATLAB functions and class definitions called System Workflow Tools (SWFT) are available to semi-automate steps in the simulation process. Some of these steps are often simple and routine for smaller finite element models, but if done directly by an analyst can quickly become labor intensive, cumbersome, and error prone for larger, system level models. Some of SWFT’s capabilities demonstrated in this report includes writing Sierra input decks and processing Quantities of Interest (QOI) from results files. SWFT also writes scripts in order to utilize other software programs such as Cubit (separating system level CAD into subassemblies and components, creating nodesets and sidesets), DAKOTA (ensemble management), and ParaView (contour plots and animations). Detailed commands and workflows from mesh generation to report generation are provided as examples for analysts to utilize SWFT capabilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Athena-I CUBIT Journal Files

The Monte Carlo N-Particle (MCNP)1 transport code version 6 (also known as MCNP6) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into con structive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because manually creating CSG models is a time-consuming and error prone process as the complexities of geometries increase. The UM capability was originally designed to work with UM models created with the Abaqus software and ASCII input files that it generates. The MCNP code version 6.0 and later can process UM models formatted as Abaqus input files. Starting with version 6.3, MCNP can also process HDF5 mesh input files. External codes must be used to generate Abaqus input files for MCNP UM calculations. CUBIT, the Sandia National Laboratory automated mesh generation toolkit, can generate a UM model formatted as an Abaqus input file. However, the Abaqus input files exported from CUBIT cannot be used for MCNP simulations because it lacks the proper syntax. A Python script was developed to convert an Abaqus file created by CUBIT to an Abaqus file format that MCNP can process. Creating UM models for complex geometries is not an easy task. The process of creating UM models in CUBIT for MCNP simulations is detailed in. CUBIT provides several user interface options including a graphical user interface (GUI) and a command line interface. A GUI provides an easy way to use CUBIT without learning the CUBIT command syntax. When using CUBIT with either interface option, command lines are written into an ASCII file known as a journal file; this journal file can be edited and archived so that it can be played back in CUBIT to automatically generate a UM model. This report describes the CUBIT journal files of the UM models developed for Athena-I. The Athena platform, an energy-tuning assembly, was developed to spectrally shape the National Ignition Facility (NIF) deuterium-tritium fusion neutron source to a thermonuclear (fusion) plus prompt fission neutron spectrum with capability to act as a short-pulse neutron source. MCNP6 was used for the Athena experiment design analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗