Ab initio Based Modeling of Multi-Component Alloy Thermokinetics

Dane Morgan, University of Wisconsin-Madison

0000-0002-4911-0046

ACCESS Allocation Request MCA09X001

CoPI: Ajay Annamareddy University of Wisconsin-Madison
Past CoPI: Ryan Jacobs University of Wisconsin-Madison
Abstract: We wish to use ab initio molecular dynamics (AIMD) and classical molecular dynamics (MD) simulations, in combination with machine learning (ML) methods to study thermo-kinetic properties in several important classes of materials. These include using ML to predict materials properties and accelerate microscopy analysis, employing AIMD, MD, and ML to understand and develop improved ionic materials for use as oxygen conductors and molten salt heat transfer fluids, and applying ML and MD to predict metallic glass forming ability, kinetics, and ageing. All of the proposed work is based on VASP and LAMMPS codes, and publicly available machine learning packages like scikit-learn, Keras/Tensorflow, and PyTorch/Detectron2 (deep learning model calculations).

Allocations:

2023 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 19,307.0 GPU Hours
2023 PSC Bridges-2 Storage (PSC Ocean) 2,000.0 GB
2023 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 45,453.0 Node Hours
2023 TACC Dell/Intel Sapphire Rapids, Ice Lake, Skylake (Stampede3) 15,392.0 Node Hours
2023 TACC Long-term tape Archival Storage (Ranch) 2,000.0 GB
The estimated value of these awarded resources is $21,907.29. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2022 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 22,200.0 GPU Hours
2022 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2022 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 102,100.0 Node Hours
2022 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $34,447.36. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
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2020 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 1,734.0 GPU Hours
2020 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2020 PSC GPU (Bridges GPU) 3,334.33 GPU Hours
2020 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 159,600.0 Node Hours
2020 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $43,169.12. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2017 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 331,277.0 Node Hours
2017 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $86,024.51. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2016 TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) 4,245,565.6 Core-hours
2016 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 1,992.0 Node Hours
2016 TACC Long-term tape Archival Storage (Ranch) 1,000.0 GB
The estimated value of these awarded resources is $71,047.41. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2015 TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) 4,358,714.0 Core-hours
2015 TACC Long-term tape Archival Storage (Ranch) 1,100.0 GB
The estimated value of these awarded resources is $72,413.65. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2014 TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) 3,540,187.0 Core-hours
2014 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $58,795.35. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2013 TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) 3,529,332.0 Core-hours
2013 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $58,615.15. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2012 TACC Dell PowerEdge Westmere Linux Cluster (Lonestar) 7,335.0 SUs
2012 TACC Sun Constellation Cluster (Ranger) 6,060,459.0 SUs
The estimated value of these awarded resources is $113.94. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2011 TACC Sun Constellation Cluster (Ranger) 1,579,796.0 SUs

Other Titles:

Click to show/hide prior titles »
Renewal Proposal: Ab initio Based Modeling of Multi-Component Alloy Thermokinetics