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layout carpentry venue address country language latlng humandate humantime startdate enddate instructor helper email collaborative_notes eventbrite root
lesson
swc
online
UK
English
Rui Apóstolo
TBD
.

Description

This lesson provides an overview of some more advanced techniques and uses of LAMMPS. Specifically, we will be discussing:

  • Measuring and improving LAMMPS performance
  • Using LAMMPS with Python
  • Analysing systems through reruns
  • Advanced sampling methods with a focus on replica exchange

For this lesson, we expect attendees to be familiar with LAMMPS. We will not be covering how to prepare and run a parallel LAMMPS simulation (and we will assume that all attendees know how to do that already). This lesson is aimed at anyone who:

  • has experience using bash (or any other shell)
  • has experience running LAMMPS on multiple processors

General Information

{% comment %} LOCATION

This block displays the address and links to maps showing directions if the latitude and longitude of the workshop have been set. You can use https://itouchmap.com/latlong.html to find the lat/long of an address. {% endcomment %} {% if page.latlng %}

Where: {{page.address}}. Get directions with OpenStreetMap or Google Maps.

{% endif %}

{% comment %} DATE

This block displays the date and links to Google Calendar. {% endcomment %} {% if page.humandate %}

When: {{page.humandate}}. {% include workshop_calendar.html %}

{% endif %}

{% comment %} SPECIAL REQUIREMENTS

Modify the block below if there are any special requirements. {% endcomment %}

Requirements: Participants must have a working laptop or desktop computer with a Mac, Linux, or Windows operating system (not a tablet, Chromebook, etc.) that they have administrative privileges on. They should have access to a terminal (Max and Linux users should have a terminal installed by default; Windows users should get either MobaXterm or PuTTY. They are also required to abide by the ARCHER2 Training Code of Conduct.

{% comment %} ACCESSIBILITY

Modify the block below if there are any barriers to accessibility or special instructions. {% endcomment %}

Accessibility: We are committed to making this workshop accessible to everybody. The workshop organizers have checked that:

  • The room is wheelchair / scooter accessible.
  • Accessible restrooms are available.

Materials will be provided in advance of the lesson and large-print handouts are available if needed by notifying the organizers in advance. If we can help making learning easier for you (e.g. sign-language interpreters, lactation facilities) please get in touch (using contact details below) and we will attempt to provide them.

{% comment %} CONTACT EMAIL ADDRESS

Display the contact email address set in the configuration file. {% endcomment %}

Contact: Please email {% if page.email %} {% for email in page.email %} {% if forloop.last and page.email.size > 1 %} or {% else %} {% unless forloop.first %} , {% endunless %} {% endif %} {{email}} {% endfor %} {% else %} to-be-announced {% endif %} for more information.

Prerequisites

You should have used remote HPC facilities before. In particular, you should be happy with connecting using SSH, know what a batch scheduling system is and be familiar with using the Linux command line. You should also be happy editing plain text files in a remote terminal (or, alternatively, editing them on your local system and copying them to the remote HPC system using scp). {: .prereq}

{% include links.md %}