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Community and Events

Communications for the community and updates on upcoming events

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  • Your go-to section for official news, updates, and release information

    1 Topics
    1 Posts
    dmitoliundefined

    Welcome to the official forum for CRYSTAL software users! This is a space to share knowledge, find support, and connect with others interested in solid-state simulations. To maintain a productive and respectful environment, we ask all members to adhere to the following rules:

    1. Be Respectful and Professional 🤝

    Treat all members with courtesy and respect. 🌟
    Avoid using offensive, discriminatory, or inflammatory language. 🚫
    Critique ideas, not people. 💡

    2. Stay On-Topic 🎯

    Ensure your posts are relevant to CRYSTAL software, solid-state simulations, or related topics.
    Avoid spamming, advertising, or self-promotion unrelated to the forum’s purpose. 🚷

    3. Use Clear and Specific Titles 🖋️

    Summarize your question or discussion topic in the post title.
    Avoid vague titles like "Help needed" or "Question." 🤔

    4. Provide Context and Details 🛠️

    When asking for support, include:
    A clear description of the issue.
    Relevant input/output files or error messages (as text or attachments, not screenshots). 📄
    Your system configuration and code version (i.e., CRY23-MPP, CRY17,...).
    Avoid posting confidential or sensitive data. 🔒

    5. Avoid Duplicate Posts 🔍

    Use the search function to check if your question has already been answered. 🤓
    If a similar thread exists, contribute to it instead of starting a new one. 🧵

    6. Follow Technical Posting Guidelines 💻

    Use code blocks or formatting tools for any code and error message. 📑
    Ensure attachments are in accepted formats (.d12, .d3, .out., .outp, .dat, .png, .jpg, .txt).

    7. No Unauthorized Sharing of Software or Licenses 🔑

    Do not share CRYSTAL software or any other proprietary content.
    Discussions about bypassing licensing restrictions are strictly prohibited. 🚫

    8. Moderation and Reporting 🛡️

    Moderators reserve the right to edit, move, or delete posts that violate these rules.
    If you see inappropriate content, report it. 📢

    9. Keep the Community Inclusive 🌍

    Encourage and support new users. 👋
    Avoid gatekeeping or discouraging questions from beginners. 🐣

    10. Follow Legal and Ethical Guidelines ⚖️

    Ensure your contributions comply with copyright laws and ethical standards. 📜
    Cite sources where applicable. 🔗

  • Stay updated on schools, workshops, and conferences related to the CRYSTAL world

    5 Topics
    6 Posts
    GiacomoAmbrogioundefined

    The Department of Chemistry and the Thomas Young Centre at Imperial College London 🇬🇧 and the Theoretical Chemistry Group of the University of Torino 🇮🇹, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organising the

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    MSSC2026 Summer School on Ab initio Modelling in Solid State Chemistry

    The School is designed for Master and Ph.D. students, as well as for post-docs and researchers who have an interest in getting or strengthening a background in:

    ⚛️ Computational Solid State Chemistry 🧠 Physics 🧱 Materials Science 🌐 Surface- and Nano-Science

    📅 The week-long School consists of morning lectures and afternoon hands-on tutorial sessions, where the formal framework and functionalities of the CRYSTAL electronic structure package will be explored.

    📌 While we strongly encourage in-person participation, we also offer the possibility to attend remotely through streaming of morning lectures and afternoon hands-on tutorials.

    📝 Participants will have the opportunity to present their research at a poster session.

    👉 You can register here!
    Friday 8 May - Deadline for payment of early bird fees.

    See the School website for further details.

  • Share your research with the CRYSTAL community

    2 Topics
    3 Posts
    GiacomoAmbrogioundefined

    Dear CRYSTAL community,

    We’re excited to share our recent work on accelerating linear algebra operations in the CRYSTAL code using GPUs. Our implementation boosts the performance of self-consistent field (SCF) calculations by offloading key matrix operations like multiplication, diagonalization, inversion, and Cholesky decomposition to GPUs.

    In the manuscript, we first analyze the performance and limitations of the standard parallel version of the code (Pcrystal) and then we evaluate the scalability of the new GPU-accelerated approach with 1 to 8 GPUs, observing remarkable scaling. To highlight these improvements, we present benchmark results on different systems, such as the example below.

    post_forum_1.png

    We expected significant speedups for large systems due to the limited number of k points, each requiring substantial computational effort. To ensure a fair comparison, we ran calculations using the massively parallel version of CRYSTAL (MPPcrystal) on a large MOF structure with over 30000 basis functions. Surprisingly, a single GPU on one node performed comparably to 512–1024 CPU cores running across 4–8 nodes.

    To find out more, read the full paper here.

    We aim to make this GPU-accelerated version of CRYSTAL available in the upcoming release, allowing all users to benefit from its enhanced performance for large-scale simulations. We look forward to reading your thoughts and discussing potential applications or further improvements.

    A big thanks to Lorenzo Donà, Chiara Ribaldone, and Filippo Spiga for their contributions to the development of this code!