Knowledge Base Resources

This is a resource for researchers and students looking to on-board onto the c3ddb cluster at MGHPCC. In the code section, there are example job submission scripts for the different queues on c3ddb.

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a widely distributed molecular simulation program with a broad array of applications. CHARMM has the capabilities to setup and run simulations on both biological and materials systems, contains a comprehensive set of analysis and tools, and has high performance on a variety of platforms. Here you will find links to the CHARMM website, forum, and registration/download page.

Expanse at SDSC is a cluster designed by Dell and SDSC delivering 5.16 peak petaflops, and offers Composable Systems and Cloud Bursting. This documentation describes how to use the Expanse cluster with some specific information for people with ACCESS accounts.

Tableau is a popular and capable software product for creating charts that present data and dashboards that allow you to explore data. It is typically used to present business or statistical data, but can also create compelling visualizations of scientific data. However, scientific data is often generated or stored in formats that are not immediately accessible by Tableau. This seminar will explore the data formats that work best with Tableau and the available mechanisms for generating scientific data in (or converting it to) those formats so that you can apply the full power of Tableau to create the best possible visualizations of your data.

This slices and videos introduced how to use K-Nearest-Neighbors method to impute climate data and how to use Bayesian Spatio-Temporal models in R-INLA to impute mortality data. The demos will be added soon.

Offers comprehensive information on various master's degree options in cybersecurity, including program details, admission requirements, and career opportunities, helping students make informed decisions about pursuing an advanced degree in cybersecurity.

This tutorial explains how to create an Anaconda Navigator Application (app) for JupyterLab. It is intended for users of Windows, macOS, and Linux who want to generate an Anaconda Navigator app conda package from a given recipe. Prior knowledge of conda-build or conda recipes is recommended.

A step-by-step guide to getting your first allocation for Access computing and storage resources.

Weka is a collection of machine learning algorithms for data mining tasks. It contains tools for data preparation, classification, regression, clustering, association rules mining, and visualization.

A walkthrough (with a Google Colab link) on how to implement your own LSTM to observe time-dependent behavior.

Differential equations, the backbone of countless physical phenomena, have traditionally been solved using numerical methods or analytical techniques. However, the advent of deep learning introduces an intriguing alternative: Physics-Informed Neural Networks (PINNs). By leveraging the representational power of neural networks and integrating physical laws (like differential equations), PINNs offer a novel approach to solving complex problems. This guide walks through an implementation of a PINN to solve DEs such as the logistic equation.

These links take you to visualization resources supported by the University of Arizona's HPC visualization consultant ([rtdatavis.github.io](http://rtdatavis.github.io/)). The following links are specific to the Paraview program and the workflows that have been used my researchers at the U of Arizona. These links are distinct from the others posted in the beginner paraview access ci links from the University of Arizona in that they are for more complex workflows. The links included explain how to use the terminal with paraview (pvpython), and the steps to leverage HPC resources for headless batch rendering. The batch rendering tutorial is significantly more complex than the others so if you find yourself stuck please post on the https://ask.cyberinfrastructure.org/ and I will try to troubleshoot with you.

As developers, we get excited to think about challenging problems. When you ask us what we are working on, our eyes light up like children in a candy store. So why is it that so many of our developer and software origin stories are not told? How did we get to where we are today, and what did we learn along the way? This podcast aims to look “Behind the Scenes of Tech’s Passion Projects and People.” We want to know your developer story, what you have built, and why. We are an inclusive community - whatever kind of institution or country you hail from, if you are passionate about software and technology you are welcome!

Emphasizes benefits of being mentored. Describes how to identify and choose a mentor. Suggests a path forward. Not mentor or two-way focused.

ACCESS requests proposals to be written following NSF proposal guidelines. The link provides an example of an ACCESS proposal using an NSF LaTeX template. The request is at the DISCOVER level appropriate for Campus Champions. The file is 2 pages: the first page details the motivation, approach, and resources requested; and the second page is a 1-page bio.

MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry package used to compute molecular properties and structures by using approximations of the Schrödinger equation. This tutorial explains the process of using MOPAC for different forms of calculations.

Discover Data Science is all about making connections between prospective students and educational opportunities in an exciting new, hot, and growing field – data science.

Jetstream2 makes cutting-edge high-performance computing and software easy to use for your research regardless of your project’s scale—even if you have limited experience with supercomputing systems.Cloud-based and on-demand, the 24/7 system includes discipline-specific apps. You can even create virtual machines that look and feel like your lab workstation or home machine, with thousands of times the computing power.

OnShape FeatureScripts allow users to create their own features via OnShape's programming language. The user can make these as simple or complex as they need, and they can save tons of time for heavy OnShape users or complex projects!

The following pages are intended to give you a solid foundation in how to use the terminal, to get the computer to do useful work for you. You won't be a Unix guru at the end but you will be well on your way and armed with the right knowledge and skills to get you there if that's what you want (which you should because that will make you even more awesome). Here you will learn the Linux command line (Bash) with our 13 part beginners tutorial. It contains clear descriptions, command outlines, examples, shortcuts and best practice. At first, the Linux command line may seem daunting, complex and scary. It is actually quite simple and intuitive (once you understand what is going on that is), and once you work through the following sections you will understand what is going on. Unix likes to take the approach of giving you a set of building blocks and then letting you put them together. This allows us to build things to suit our needs. With a bit of creativity and logical thinking, mixed in with an appreciation of how the blocks work, we can assemble tools to do virtually anything we want. The aim is to be lazy. Why should we do anything we can get the computer to do for us? The only reason I can think of is that you don't know how (but after working through these pages you will know how, so then there won't be a good reason). A question that may have crossed your mind is "Why should I bother learning the command line? The Graphical User Interface is much easier and I can already do most of what I need there." To a certain extent you would be right, and by no means am I suggesting you should ditch the GUI. Some tasks are best suited to a GUI, word processing and video editing are great examples. At the same time, some tasks are more suited to the command line, data manipulation (reporting) and file management are some good examples. Some tasks will be just as easy in either environment. Think of the command line as another tool you can add to your belt. As always, pick the best tool for the job.

Running QGIS tools from the command line

Nextflow is an open-source, domain-specific language and workflow manager designed for the execution and coordination of scientific and data-intensive computational workflows. It was specifically created to address the challenges faced by researchers and scientists when dealing with complex and scalable computational pipelines, particularly in fields such as bioinformatics, genomics, and data analysis. Here provided some links to start with.

It's not uncommon to see beautiful visualizations in HPC center galleries, but the majority of these are either rendered off the HPC or created using programs that run on OpenGL or custom rasterization techniques. To put it simply the next generation of graphics provided by OpenGL's successor Vulkan is strangely absent in the super computing world. The aim of this survey of available resources is to determine the systems that can support Vulkan workflows and programs. This will assist users in getting past some of the first hurdles in using Vulkan in HPC contexts.