HPC Carpentry for Chemists

University of Mauritius


Aug 16-20, 2021

10:00 am - 2:45 pm UTC+4

Instructors: Benson Muite, Annajiat Alim Rasel

Helpers: Khalid Hira

General Information

Where: This training will take place online. The instructors will provide you with the information you will need to connect to this meeting.

When: Aug 16-20, 2021. Add to your Google Calendar.

Requirements: Participants must have access to a computer with a Mac, Linux, or Windows operating system (not a tablet, Chromebook, etc.) that they have administrative privileges on. They should have a few specific software packages installed (listed below).

Accessibility: We are dedicated to providing a positive and accessible learning environment for all. Please notify the instructors in advance of the workshop if you require any accommodations or if there is anything we can do to make this workshop more accessible to you.

Contact: Please email vccamru@uom.ac.mu , benson_muite@emailplus.org or annajiat@gmail.com for more information.

Roles: To learn more about the roles at the workshop (who will be doing what), refer to our Workshop FAQ.

Code of Conduct

Everyone who participates in Carpentries activities is required to conform to the Code of Conduct. This document also outlines how to report an incident if needed.

Collaborative Notes

We will use this collaborative document for chatting, taking notes, and sharing URLs and bits of code.


Please be sure to complete these surveys before and after the workshop.

Pre-workshop Survey

Post-workshop Survey


Monday 16 August 2021

10:00am UTC+4 Introduction
11:30am UTC+4 HPC Shell
1:00pm UTC+4 HPC Shell continued

Tuesday 17 August 2021

10:00am UTC+4 HPC Shell continued
11:30am UTC+4 HPC Shell continued
1:00pm UTC+4 HPC Shell continued

Wednesday 18 August 2021

10:00am UTC+4 HPC Shell continued
11:30am UTC+4 Introduction to HPC
1:00pm UTC+4 Introduction to HPC continued

Thursday 19 August 2021

10:00am UTC+4 Introduction to HPC continued
11:30am UTC+4 Introduction to HPC continued
1:00pm UTC+4 Introduction to HPC continued

Friday 20 August 2021

10:00am UTC+4 Introduction to SYCL
11:30am UTC+4 Gromacs
1:00pm UTC+4 Docking with Gromacs
2:00pm UTC+4 Mark Abraham slides


To participate in a workshop, you will need access to software as described below. In addition, you will need an up-to-date web browser.

We maintain a list of common issues that occur during installation as a reference for instructors that may be useful on the Configuration Problems and Solutions wiki page.

Install the videoconferencing client

If you haven't used Zoom before, go to the official website to download and install the Zoom client for your computer.

Set up your workspace

Like other Carpentries workshops, you will be learning by "coding along" with the Instructors. To do this, you will need to have both the window for the tool you will be learning about (a terminal, RStudio, your web browser, etc..) and the window for the Zoom video conference client open. In order to see both at once, we recommend using one of the following set up options:

This blog post includes detailed information on how to set up your screen to follow along during the workshop.

Please check the “Setup” page of the lesson site for instructions to follow to obtain the software and data you will need to follow the lesson.