ARCHER2 HPC
ARCHER2 HPC
  • Видео 445
  • Просмотров 95 611
ARCHER2 Introduction to LAMMPS - Session 2
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely-used classical molecular dynamics (MD) code. This C++ code is easy to use, incredibly versatile, and parallelised to run efficiently on both small-scale personal computers and CPU/GPU/CPU&GPU HPC clusters. As of 2023, LAMMPS has been used, to some degree, in over 40,000 publications in fields as varied as chemistry, physics, material science, granular and lubricated-granular flow.
The course will be divided into two parts:
The first part will be an introduction to setting up and running an MD simulation using LAMMPS. We will begin by running a simulation of a Lennard-Jones fluid before delving deeper into how si...
Просмотров: 43

Видео

ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 22:46:59ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 2
ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 2
Просмотров 34Месяц назад
SYCL is an open standard defined by the Khronos Group and allows programmers to write code for high-end GPUs across the biggest platforms like Intel, Nvidia and AMD, using both custom device kernels and optimised vendor libraries. This course will teach you the basics of the SYCL programming model, using the DPC compiler, and show how to run the same code on different GPU hardware. It will also...
ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 12:51:04ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 1
ARCHER2 Cross-vendor GPU development with C++ and SYCL - Session 1
Просмотров 44Месяц назад
SYCL is an open standard defined by the Khronos Group and allows programmers to write code for high-end GPUs across the biggest platforms like Intel, Nvidia and AMD, using both custom device kernels and optimised vendor libraries. This course will teach you the basics of the SYCL programming model, using the DPC compiler, and show how to run the same code on different GPU hardware. It will also...
ARCHER2 Introduction to LAMMPS - Session 11:50:16ARCHER2 Introduction to LAMMPS - Session 1
ARCHER2 Introduction to LAMMPS - Session 1
Просмотров 49Месяц назад
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely-used classical molecular dynamics (MD) code. This C code is easy to use, incredibly versatile, and parallelised to run efficiently on both small-scale personal computers and CPU/GPU/CPU&GPU HPC clusters. As of 2023, LAMMPS has been used, to some degree, in over 40,000 publications in fields as varied as chemistry, ph...
ARCHER2 Exploring new computational frontiers with SmartSim webinar1:06:55ARCHER2 Exploring new computational frontiers with SmartSim webinar
ARCHER2 Exploring new computational frontiers with SmartSim webinar
Просмотров 402 месяца назад
Over the last two decades, Machine Learning (ML) and Artificial Intelligence (AI) techniques have been gaining popularity among high performance computing (HPC) scientists. Enhancing state-of-the-art numerical workflows with AI components can lead to two main improvements: the discovery of new results and the optimisation of the computational resources needed to obtain them. The integration of ...
ARCHER2 Data Analysis and Visualisation in Python Session 41:44:38ARCHER2 Data Analysis and Visualisation in Python Session 4
ARCHER2 Data Analysis and Visualisation in Python Session 4
Просмотров 542 месяца назад
Python is a general purpose programming language that is useful for writing scripts to work effectively and reproducibly with data.This is an introduction to Python designed for participants with no programming experience.This course covers: Some basic information about Python syntax. The Jupyter notebook interface. How to import CSV files. Using the Pandas package to work with data frames. How...
ARCHER2 Data Analysis and Visualisation in Python Session 31:39:54ARCHER2 Data Analysis and Visualisation in Python Session 3
ARCHER2 Data Analysis and Visualisation in Python Session 3
Просмотров 292 месяца назад
Python is a general purpose programming language that is useful for writing scripts to work effectively and reproducibly with data.This is an introduction to Python designed for participants with no programming experience.This course covers: Some basic information about Python syntax. The Jupyter notebook interface. How to import CSV files. Using the Pandas package to work with data frames. How...
ARCHER2 Data Analysis and Visualisation in Python Session 21:40:53ARCHER2 Data Analysis and Visualisation in Python Session 2
ARCHER2 Data Analysis and Visualisation in Python Session 2
Просмотров 142 месяца назад
Python is a general purpose programming language that is useful for writing scripts to work effectively and reproducibly with data.This is an introduction to Python designed for participants with no programming experience.This course covers: Some basic information about Python syntax. The Jupyter notebook interface. How to import CSV files. Using the Pandas package to work with data frames. How...
ARCHER2 Data Analysis and Visualisation in Python Session 11:03:14ARCHER2 Data Analysis and Visualisation in Python Session 1
ARCHER2 Data Analysis and Visualisation in Python Session 1
Просмотров 462 месяца назад
Python is a general purpose programming language that is useful for writing scripts to work effectively and reproducibly with data.This is an introduction to Python designed for participants with no programming experience. This course covers: Some basic information about Python syntax. The Jupyter notebook interface. How to import CSV files. Using the Pandas package to work with data frames. Ho...
ARCHER2 Introduction to LAMMPS Session 11:36:54ARCHER2 Introduction to LAMMPS Session 1
ARCHER2 Introduction to LAMMPS Session 1
Просмотров 952 месяца назад
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely-used classical molecular dynamics (MD) code. This C code is easy to use, incredibly versatile, and parallelised to run efficiently on both small-scale personal computers and CPU/GPU/CPU&GPU HPC clusters. As of 2023, LAMMPS has been used, to some degree, in over 40,000 publications in fields as varied as chemistry, ph...
ARCHER2 Introduction to LAMMPS Session 21:25:03ARCHER2 Introduction to LAMMPS Session 2
ARCHER2 Introduction to LAMMPS Session 2
Просмотров 542 месяца назад
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely-used classical molecular dynamics (MD) code. This C code is easy to use, incredibly versatile, and parallelised to run efficiently on both small-scale personal computers and CPU/GPU/CPU&GPU HPC clusters. As of 2023, LAMMPS has been used, to some degree, in over 40,000 publications in fields as varied as chemistry, ph...
ARCHER2 Efficient Parallel IO - Session 11:11:38ARCHER2 Efficient Parallel IO - Session 1
ARCHER2 Efficient Parallel IO - Session 1
Просмотров 612 месяца назад
One of the greatest challenges to running parallel applications on large numbers of processors is how to handle file IO. Standard Unix IO routines are not designed with parallelism in mind, and IO overheads can grow to dominate the overall runtime. Parallel file systems are optimised for large volumes of data, but performance can be far from optimal if every process opens its own file or if all...
ARCHER2 Efficient Parallel IO - Session 335:42ARCHER2 Efficient Parallel IO - Session 3
ARCHER2 Efficient Parallel IO - Session 3
Просмотров 162 месяца назад
One of the greatest challenges to running parallel applications on large numbers of processors is how to handle file IO. Standard Unix IO routines are not designed with parallelism in mind, and IO overheads can grow to dominate the overall runtime. Parallel file systems are optimised for large volumes of data, but performance can be far from optimal if every process opens its own file or if all...
ARCHER2 Efficient Parallel IO - Session 238:29ARCHER2 Efficient Parallel IO - Session 2
ARCHER2 Efficient Parallel IO - Session 2
Просмотров 102 месяца назад
One of the greatest challenges to running parallel applications on large numbers of processors is how to handle file IO. Standard Unix IO routines are not designed with parallelism in mind, and IO overheads can grow to dominate the overall runtime. Parallel file systems are optimised for large volumes of data, but performance can be far from optimal if every process opens its own file or if all...
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 4)2:21:54ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 4)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 4)
Просмотров 783 месяца назад
Topics covered: - 00:00 AMD Debugger: ROCgdb. Sam Antao. - 35:11 GPU Timeline Profiling. George Markomanolis and Luca Stanisic. - 1:18:24 HPC Toolkit for AMD GPUs. Luka Stanisic. - 1:24:40 Introduction to Omniperf. Ian Bogle. - 2:09:10 Additional AMD Training Materials. Bob Robey and Giacomo Capodaglio.
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 3)2:33:59ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 3)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 3)
Просмотров 743 месяца назад
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 3)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 2)2:13:30ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 2)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 2)
Просмотров 523 месяца назад
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 2)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 1)2:48:33ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 1)
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 1)
Просмотров 1403 месяца назад
ARCHER2 Training: Accelerating your Applications with AMD GPUs (day 1)
ARCHER2 Webinar: Adventures and misadventures in hybrid programming56:52ARCHER2 Webinar: Adventures and misadventures in hybrid programming
ARCHER2 Webinar: Adventures and misadventures in hybrid programming
Просмотров 363 месяца назад
ARCHER2 Webinar: Adventures and misadventures in hybrid programming
240918 ARCHER2 Capability Days18:43240918 ARCHER2 Capability Days
240918 ARCHER2 Capability Days
Просмотров 253 месяца назад
240918 ARCHER2 Capability Days
ARCHER2: Shared memory programming with OpenMP Session 51:36:21ARCHER2: Shared memory programming with OpenMP Session 5
ARCHER2: Shared memory programming with OpenMP Session 5
Просмотров 544 месяца назад
ARCHER2: Shared memory programming with OpenMP Session 5
ARCHER2: Shared memory programming with OpenMP Session 42:27:07ARCHER2: Shared memory programming with OpenMP Session 4
ARCHER2: Shared memory programming with OpenMP Session 4
Просмотров 384 месяца назад
ARCHER2: Shared memory programming with OpenMP Session 4
ARCHER2: Shared memory programming with OpenMP Session 31:33:26ARCHER2: Shared memory programming with OpenMP Session 3
ARCHER2: Shared memory programming with OpenMP Session 3
Просмотров 404 месяца назад
ARCHER2: Shared memory programming with OpenMP Session 3
ARCHER2: Re-Introducing WHPC: How We’re Driving Change and How You Can Help27:54ARCHER2: Re-Introducing WHPC: How We’re Driving Change and How You Can Help
ARCHER2: Re-Introducing WHPC: How We’re Driving Change and How You Can Help
Просмотров 224 месяца назад
ARCHER2: Re-Introducing WHPC: How We’re Driving Change and How You Can Help
ARCHER2: Shared memory programming with OpenMP Session 21:33:06ARCHER2: Shared memory programming with OpenMP Session 2
ARCHER2: Shared memory programming with OpenMP Session 2
Просмотров 384 месяца назад
ARCHER2: Shared memory programming with OpenMP Session 2
ARCHER2: Shared memory programming with OpenMP Session 12:00:08ARCHER2: Shared memory programming with OpenMP Session 1
ARCHER2: Shared memory programming with OpenMP Session 1
Просмотров 1004 месяца назад
ARCHER2: Shared memory programming with OpenMP Session 1
ARCHER2: Introduction to GPU programming with HIP - Session 51:10:06ARCHER2: Introduction to GPU programming with HIP - Session 5
ARCHER2: Introduction to GPU programming with HIP - Session 5
Просмотров 305 месяцев назад
ARCHER2: Introduction to GPU programming with HIP - Session 5
ARCHER2: Introduction to GPU programming with HIP - Session 31:14:15ARCHER2: Introduction to GPU programming with HIP - Session 3
ARCHER2: Introduction to GPU programming with HIP - Session 3
Просмотров 505 месяцев назад
ARCHER2: Introduction to GPU programming with HIP - Session 3
ARCHER2: Introduction to GPU programming with HIP - Session 455:32ARCHER2: Introduction to GPU programming with HIP - Session 4
ARCHER2: Introduction to GPU programming with HIP - Session 4
Просмотров 335 месяцев назад
ARCHER2: Introduction to GPU programming with HIP - Session 4
ARCHER2: Introduction to GPU programming with HIP - Session 621:18ARCHER2: Introduction to GPU programming with HIP - Session 6
ARCHER2: Introduction to GPU programming with HIP - Session 6
Просмотров 195 месяцев назад
ARCHER2: Introduction to GPU programming with HIP - Session 6

Комментарии

  • @mustafakhalil007
    @mustafakhalil007 Год назад

    Hi , Is there a course in Lammps for thermal optimization , such as thermal conductivity etc.?

  • @redouaneelhajjam2353
    @redouaneelhajjam2353 2 года назад

    thank you for your effort, i need to calculate internale energy by MD (lammps) for a system colloidal; please help me in this subject thanks

  • @bruceallen6492
    @bruceallen6492 3 года назад

    your sound needs to be cleaned up

  • @fatemehafsharchi2347
    @fatemehafsharchi2347 3 года назад

    Thanks for this helpful vid👍

  • @danieleliprandi9815
    @danieleliprandi9815 3 года назад

    0:00 Intro 1:02 Course outline 4:03 Course materials 6:01 Navigating your folder 10:09 Brief Introduction to LAMMPS 14:15 Running LAMMPS on HPC 22:09 Running LAMMPS locally 29:00 Intro to Molecular Dynamics 33:44 Atomic and measure settings 42:33 Box creation 46:11 Interactions 57:42 Neighbour lists 1:05:46 Questions before coffee break 1:13:16 Fixes and computes 1:23:50 Algorithm 1:32:40 What does the output look like? 1:59:10 Visualization tools

  • @nuradlinathirah5340
    @nuradlinathirah5340 4 года назад

    Help me😥how to Open lammps input script?

  • @priyadeshwal6848
    @priyadeshwal6848 4 года назад

    If we fix angular/linear momentum after 50 time step then it means we are externally adding force/ disturbance in our system. Isn't it interfere with that how dynamics of system evolves with time.

    • @naveenpoonia5425
      @naveenpoonia5425 2 года назад

      It does, but sadly no one here to answer that 😒

  • @kiimmiia
    @kiimmiia 4 года назад

    Quick question: at 1:03:52 when you talk about the neighbor list, why don'y you just increase the cutoff distance by that much in the pair_style command? I apologize if you already addressed this I might have missed it when looking back.

  • @mayukhmandal4920
    @mayukhmandal4920 4 года назад

    An extremely helpful tutorial regarding LAMMPS....Thanks a lot!

  • @Pranjal-AI
    @Pranjal-AI 4 года назад

    Very useful, didn't knew about the importance of balance command!