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Owens
Memory Limit:
It is strongly suggested to consider the memory use to the available per-core memory when users request OSC resources for their jobs. On Owens, it equates to 4GB/core or 124GB/node.
Thursday, April 18th
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9:00 - 10:00 am |
Breakfast Assortment |
Intro
XDMoD can be used to look at the performance of past jobs. This tutorial will explain how to retreive this job performance data and how to use this data to best utilize OSC resources.
First, log into XDMoD.
See XDMoD Tool webpage for details about XDMoD and how to log in.
You will be sent to the Summary Tab in XDMoD:
Owens, Pitzer, Ruby
The Job Viewer Tab displays information about individual HPC jobs and includes a search interface that allows jobs to be selected based on a wide range of filters:
1. Click on the Job Viewer tab near the top of the page.
2. Click Search in the top left-hand corner of the page
Owens, Pitzer, Ruby
XDMoD Overview
XDMoD, which stands for XD Metrics on Demand, is an NSF-funded open source tool that provides a wide range of metrics pertaining to resource utilization and performance of high-performance computing (HPC) resources, and the impact these resources have in terms of scholarship and research.
Pitzer
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods and classical force fields.
