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    Dear esmuigors
    esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

    Should I only take the atoms labelled by "T" if the lattice is tetragonal, and which ones are to be taken in case of an orthorombic one? Or does "T"'and "F" stand just for "TRUE"'and "FALSE"?

    You are correct T and F stand for 'TRUE' and 'FALSE'.

    esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

    I am actually talking about the standard runPcry23 script. Perhaps it should not be like that? Or should I modify this script?

    That script already contain the few line of codes I suggested you, if not feel free to modify it and add those lines.

    esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:

    Actually, I have now tried using only the "T"-labeled atoms and got this error:

    ERROR **** geometry **** FORMAT ERROR IN INPUT DECK

    I checked the input on top of the CS2_B1WC.pob_tzvp_rev2_gamma_onlyT.out file it seems like you are defining six atoms in the asymmetric unit, but only two atomic positions are specified in the input.

    CRYSTAL 0 0 0 64 6.34350113 5.54788046 9.71085545 6. ! Definitions of the number of atoms in the asymmetric unit 6 0.000000000000e+00 0.000000000000e+00 -5.000000000000e-01 16 2.303037287581e-17 3.119080311720e-01 1.207617820468e-01 ATOMSYMM ...

    The number of atoms in the asymmetric unit and the position specified should always match.

    I hope this helps you,

    Best,

  • 15 Topics
    53 Posts

    eascrizzi Thank you for your help.

  • Seek assistance, discuss troubleshooting tips for any technical problem you encounter and report bugs

    9 Topics
    54 Posts

    Hi,
    Yes, of course. Sorry for not including them earlier.
    Best,
    Jean
    metcofs-2d-pc-co-prist-ils35-opt-pob_dzvp_rev2.d12
    metcofs-2d-pc-co-prist-ils35-opt-pob_dzvp_rev2.out

  • Discuss tools and techniques for visualizing simulated data

    4 Topics
    16 Posts

    Dear Jonas,

    A good option just for visualization is using the CRYSPLOT webpage, which includes a tool for this based on JSMol and only requires your output file. Another option would be to use JMol, which requires a local installation of Java. Using JSMol locally is not an easy task, as its developed for its usage on web servers. If you really need to do so, you can find some guidance in the the following sites (it will depend on which browser you want to use, and probably also on your OS):

    Recent thread on usage of JSMol locally JSMol Wiki post

    Hope this helps.

    Marcos

  • Communications for the community and updates on upcoming events

    5 Topics
    6 Posts

    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!

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