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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

    3 Topics
    3 Posts
    GiacomoAmbrogioundefined

    Dear CRYSTAL community,

    From Monday 15 to Thursday 18 December 2025, the 39th Winter School in Theoretical Chemistry will take place in Helsinki, Finland.
    This year’s focus is on Electronic Structure Theory! The School is organised by the Department of Chemistry, University of Helsinki, and is open to everyone in academia: students, postdocs, and professors. Best of all, it’s free of charge!

    📍 Location:
    Helsinki - Finland
    City Center Campus of the University of Helsinki

    🎓 Lecturers:
    Jacques Desmarais [Jacques] (University of Turin)
    Janus Juul Eriksen (Technical University of Denmark)
    Arno Förster (VU Amsterdam)
    Christof Holzer (Karlsruhe Institute of Technology)
    Ida-Marie Høyvik (Norwegian University of Science and Technology)
    Stanislav Komorovsky (Slovak Academy of Sciences)
    Frank Neese (Max Planck Institut für Kohlenforschung)

    📝 More info & Registration:
    For full details, registration form, and updates, please check the official Winter School page.

    Don’t miss this opportunity to meet leading experts, learn the latest in electronic structure theory, and connect with fellow scientists from around the world! 🌍

  • 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!