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Technical Aspects

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

12 Topics 65 Posts

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  • Scripts, Objects, Libraries

    3 Topics
    9 Posts
    GiacomoAmbrogioundefined

    Hi,

    We provide a distribution of precompiled object files that can be linked on this architecture. You should be able to build and run CRYSTAL23 successfully using those.

    We do not have specific performance optimization data or configuration recommendations for the KNL platform. Performance is highly dependent on the system setup and workload characteristics, so we recommend running a few short benchmarks to identify the best configuration for your case.

    As regards OpenMP, the optimal number of threads depends on your memory limitations; however, we recommend not exceeding 8 threads per MPI process.

    Let me know if you have any further questions.

  • Pcrystal, MPPcrystal, MPI, OpenMP, GPUs

    6 Topics
    33 Posts
    GiacomoAmbrogioundefined

    Hi Rams,

    The need for relatively high values of FMIXING is not unusual, so what you are observing is expected. That said, you are correct that if FMIXING is set extremely high (close to 100%), there is a risk that the SCF procedure may reach converge before reaching the "true" ground state. This is not unique to your system, it is a general trade-off with strong damping.

    To improve robustness while still guiding the calculation toward the correct solution, you can try:

    Increasing TOLDEE: this tightens the SCF energy convergence criterion and will allow the SCF to continue reaching the minimum even with high FMIXING. Keep in mind, however, that this will typically require many more SCF cycles. Combining mixing with other stabilization strategies, such as level shifting (LEVSHIFT) or electronic smearing (SMEAR) (if applicable to your system), which often reduce the need for such extreme damping.

  • Report bugs with reproduciple example

    3 Topics
    23 Posts
    jquertinundefined

    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

  • Technical and scientific tips on interfacing CRYSTAL with other software

    0 Topics
    0 Posts
    No new posts.