Running Jupyter Notebooks On The HPRC Short Course Open On .

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HPRC Short CourseRunning Jupyter Notebooks on theOpen On Demand PortalTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu 1

HPRC Portal HPRC Portal is an open source web platform through which users can access HPC clusters and serviceswith a web browser Both ada and terra portal can be accessed through the landing page:https://portal.hprc.tamu.edu/ Key services provided:Job submission and monitoringFile transfer and managementFile editingShell accessInteractive applicationsTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu 2

Accessing the HPRC PortalAccess On campus: https://portal.hprc.tamu.edu/ Off campus: Set up and start VPN (Virtual Private Network): u.tamu.edu/VPnetwork Then access the link: https://portal.hprc.tamu.edu/ Two-Factor Authentication enabled OnDemand user guide helps to navigate the easy-to-use interface and access theinteractive prc.tamu.edu/wiki/HPRC:AccessTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu3

Navigating through the PortalFile Explorer Using the Files visual interface, a user can view a file explorer at either their home directory orscratch directory Files on portal can be used for viewing, editing and creating new files as well as directories onclustersTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu4

Navigating through the PortalCluster Shell Shell access to any of the three clusters is available from this drop down menu with one click Similar to ssh client such as Putty and MobaXterm using Netid and passwordTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu5

Navigating through the PortalJobs Active Jobs:Provides information regarding jobs running on the cluster, JobID, name, user, account,time used, queue, and status Job Composure:Provides template job scripts to create new jobsRefer the wiki link for more details on jobsubmission:https://hprc.tamu.edu/wiki/Ada:Batch Processing LSFTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu6

Navigating through the PortalInteractive Apps Most common GUI software like MATLAB, Abaqus etc. along with servers like Jupyter Notebooks,RStudio.can be directly launched by providing mentioned parameters. Required job parameters:- number of cores- wall time- memory- type of node If a software is not available, you can always run it within VNCTo load ABAQUS using VNC:module load ABAQUSvglrun abaqus cae For more details on running VNC, as A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu7

Launch Jupyter Notebook on HPRC PortalJupyter Jupyter interactive app on portal will launch Jupyter Notebook server on clusters Jupyter Notebook environment can be created using Python or Anaconda( module version specified)on HPRC Portal Note: Run the command “showquota” to check if available file limit 10,000 as conda and pipcreates thousands of files Jupyter Notebook session data will be saved in user’s home directory by default. This can bemodified by creating virtual environment under user’s scratch directory To launch Jupyter Notebooks, go to Interactive Apps- Server- Jupyter NotebooksTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu8

Launch Jupyter Notebook on HPRC PortalJupyter Choose Module( Python/Anaconda version) Provide number of hours for running notebooks on clusters Specify number of cores [1-28] allocated on node on clusters Requested total memory (2-112GB)If total mem from all cores is 54G, the job will run on a 64G memory nodeIf total mem from all cores is 54G, the job will run on a 128G memory node Provide node type (GPU/Any) Specify account details and email to receive a pop-up when session is ready to launchTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu9

Launch Jupyter Notebook on HPRC PortalOptional Environment Activation-Python Existing virtual environments created on clusters can be used to launch JupyterNotebooks. Alternately, Python or Anaconda module can be used to new create virtualenvironment For creating virtual environment using Python, create new directory under scratchmkdir -p /scratch/user/mynetid/pip envs Load Python module( select from the list of module available on portal). Create virtualenvironment named my notebook-python-3.6.6-foss-2018bmodule purge virtualenv/scratch/user/mynetid/pip envs/my notebook-python-3.6.6-foss-2018bTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu10

Launch Jupyter Notebook on HPRC PortalOptional Environment Activation-Python Activate virtual environmentInstall notebook and python packagessource /scratch/user/mynetid/pip envs/my notebook-python-3.6.6-foss-2018b/bin/activatepip install notebookpip install python package name Refer wiki link for more upyter NotebookTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu11

Launch Jupyter Notebook on HPRC PortalOptional Environment Activation-Python Provide full path to to the activate command for your Python/3.6.6-foss-2018b environment in the"Optional Conda Environment to be activated" Jupyter notebook session with JobID (4741187 in this case) and session ID is active. Session ID can be used to trace logsTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu12

Launch Jupyter Notebook on HPRC PortalOptional Environment Activation-Anaconda For creating virtual environment using Anaconda, create new directory under scratch and virtualenvironment my notebookmodule purgemodule load Anaconda/3-5.0.0.1conda create -n my notebook Activate/Deactivate environment using the command mentioned below:my notebook-python-3.6.6-foss-2018bActivate: source activate my notebookDeactivate: source deactivateTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu13

Launch Jupyter Notebook on HPRC PortalOptional Environment Activation-Anaconda Activate virtual environment. Install notebook and conda packagessource activate my notebookconda install -c conda-forge notebookconda install -c conda-forge package-name Refer wiki link for more information: https://hprc.tamu.edu/wiki/SW:Portal#Jupyter NotebookTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu14

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebooks Default directory-user’s home or directory pointing to virtual environment (optional) Create new file using New- Python3 If you are uploading existing .ipynb file, make sure the python version is similarTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu15

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-Basic PythonExercise 1 Create a new directory under pip envs Create a new notebook inside it. Save the file. Print a message- Welcome to HPRCTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu16

Using Jupyter Notebook on HPRC PortalJupyter Notebook- Familiarize the setup Jupyter server is up and running. Create notebookNew- Notebook- Python Upload notebook(Python version must be same)Upload- Select notebook File naming conventionAll lowercase module names. Long module names can have words separated by underscores(really long module name.py). CamelCase for class names Running the cells (Shortcut: Ctrl Enter)Texas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu17

Using Jupyter Notebook on HPRC PortalJupyter Notebook- Running PythonTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu18

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-LoopsTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu19

Using Jupyter Notebook on HPRC PortalJupyter Notebook- Familiarize the setup Kernel Attributes-Restart-Interrupt-Change kernel (switch between various python versions)-Shutdown-List down all kernels available eg. Python 2, Anaconda 3-Remove specific kernelsjupyter kernelspec listjupyter kernelspec remove kernel-name Texas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu20

Using Jupyter Notebook on HPRC PortalJupyter Notebook- iPython Shell Commands Print working directory-!pwd List files inside directory- !ls Change directory- %cd newdir Make directory- %mkdir newdir Copy file- %cp filename.ipynb newdir/ Remove directory- rm -r newdirTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu21

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-Basic PythonExercise 2 Change the formatting as indicated below:BoldItalicsHeader1 formatInclude a link (https://hprc.tamu.edu/) next to the textTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu22

Using Jupyter Notebook on HPRC PortalJupyter Notebook- Markdown Headers# (Header 1, title) stands for html code h1 Header 1,title h1 Line BreakThe line breaks after using br br tags and it is awesome Inline FormattingBold: **HPRCItalics: *HPRCHorizontal Line: *** Embed external link a href "https://www.google.com" Link to Google /a [section title](#section-title)[HPRC Link](https://hprc.tamu.edu/)Texas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu23

Using Jupyter Notebook on HPRC PortalJupyter Notebook- Markdown Perform complex mathematical operations (‘ math expression ’) Embed Python Code Pythonstr "This is block level code"print(str) Texas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu24

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-Introduction to NumpyTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu25

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-Introduction to MatplotTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu26

Using Jupyter Notebook on HPRC PortalUsing Jupyter Notebook-Introduction to MatplotTexas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu27

Using Jupyter Notebook on HPRC PortalFinal Steps Logging Out:To properly log out the portal,follow the below mentioned steps:- log out the portal by clicking 'Log out' from the top navigation bar- close the browser to completely terminate the session Clean up:The portal stores temporary files for interactive apps in SCRATCH/ondemand/data/sys/dashboard. Use the below mentioned command on cluster to clean up after completing the simulations onJupyter Notebooks.rm -rf SCRATCH/ondemand/data/sys/dashboard/batch connect/sys/* Saving the files:Notebooks will be saved in the default directory (home or virtual environment)Texas A&M UniversityHigh Performance Research Computing – https://hprc.tamu.edu28

Texas A&M University High Performance Research Computing – https://hprc.tamu.edu Using Jupyter Notebook on HPRC Portal Using Jupyter Notebook-Basic Python Exercise 1 Create a new directory under pip_envs Create a new notebook inside it. Save the file. Print a message- Welcome to HPRC 16

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