[CP2K-user] [CP2K:21739] MD dftd4 in version 2025.1

[Que Zhu]

CPK7 is so old.Why not try the latest version?


Somayeh Ahmadkhani <so.ahmadkhani at gmail.com> 于2025年8月12日周二 15:23写道：

> Dear CP2K developers and users,
>
> I am running CP2K for a water system containing approximately 2,600
> molecules.
> With CP2K version 7, I was able to save around 50 steps in a 12-hour run.
> However, after switching to a newer version, I now obtain data for only 2
> steps in the same 12-hour period. Furthermore, when using the DFT-D4
> correction, I can only obtain 1 step per 12 hours.
>
> Could you please help me understand and resolve this performance issue?
> I have attached my SBATCH script and input file for more details, in case
> they are useful.
>
> Thank you in advance for your support.
>
> Best regards,
> my SBATCH script is as follows
>
> #!/bin/bash
>
> #SBATCH --job-name=cp2k
>
> #SBATCH --ntasks=64
>
> #SBATCH --mem=300G
>
> #SBATCH --nodes=4
>
> #SBATCH --time=12:00:00
>
> #SBATCH --error=cp2k_job.err
>
> module load intel/
>
> module load impi/2021.14
>
> module load cp2k/2025.1
>
> export *OMP_NUM_THREADS*=1
>
> ulimit -s unlimited
>
> mpirun  cp2k.psmp -i PBE_water.inp -o out_put.out
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/42185194-bb4f-4c3d-9bdc-6bfde1149b7dn%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/42185194-bb4f-4c3d-9bdc-6bfde1149b7dn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtXd-9FjcEj18EUCyYDL61np76ehNY4q_Ef6a5_rMGb%3DA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250813/88a226ab/attachment.htm>