[CP2K-user] [CP2K:20931] Re: Slow AIMD Calculations and Memory Issues

[Jawad Elhamdaoui]

>
>
> Dear Frederick,
>
> Thank you for your prompt response and helpful suggestions.
>
> I haven’t yet checked whether the numerical stress tensors are faster than
> the analytical ones. I initially chose the numerical option thinking it
> might provide better accuracy, but I will test the analytical stress
> tensors as well to compare performance.
>
> As for CP2K 8.2, there is no specific reason for using this version—it’s
> simply the version currently installed on our HPC.
>
> Regarding the MPI error, I am using mpirun (Open MPI) 4.1.1.
>
> Thank you again for your time and assistance. I will implement your
> suggestions and let you know the outcomes.
>
> Best regards,
> Jawad

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