Computer suitable for CRYSTAL

Computer suitable for CRYSTAL

Home Forums CRYSTAL running issues Computer suitable for CRYSTAL

This topic contains 1 reply, has 1 voice, and was last updated by  crystal 3 years, 10 months ago.

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  • #104

    crystal
    Keymaster

    I am considering to purchase a serial Windows version of Crystal14. However, I need know whether a normal Windows PC can run this code well for my calculations. Will it be too slow? Can you help to advice me on this? Thanks a lot.

    So can this code run well for a Zr, Fe, H unit cell with about 60 atoms on a normal Windows PC? Since I have no experience with this code, I do not know whether I need supercell based on this unit cell as well? Pls advice me on my question if it is possible. Should you need any further info on my calculation, pls let me know.

  • #105

    crystal
    Keymaster

    A normal Windows PC would be fine for running your calculations.
    Of course your calculations would be faster if run on a parallel machine
    with the parallel version, but even with the serial mode you would be able to run them.

    With the serial version, one generally starts to get in trouble (running out of memory basically) when the unit cell contains more than a few hundreds of atoms (say about 400).

    It is rather difficult for us to estimate the time needed by your calculation,
    as we do not know exactly which system you are going to study and in which computational conditions.

    The same system can be run with different conditions (all-electron vs. pseudopotential basis sets; pure DFT vs. hybrid functionals; loose vs. tight convergence criteria; etc…), which would greatly influence the execution time.

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