[CP2K-user] [CP2K:19181] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset

[Akash Mishra]

Hi Matthias ,

Thanks for suggestion. I have checked my results and I am getting -4404.232
a.u. for QS/H2O-256.inp benchmark.
I have a few more questions.
1. Does change in number after decimal in "-4404.232" a.u. have some range
which can be accepted or it must be  "-4404.232" fixed ?
2. I am getting "-35222.022153957244882" a.u. for
QS_DM_LS/H2O-dft-ls.NREP4.inp, If you can confirm this value also by
running the benchmark at your end ?

Thanks & Regards
Akash Mishra

On Thu, Aug 3, 2023 at 2:23 PM Krack Matthias <matthias.krack at psi.ch> wrote:

> Hi Akash
>
>
>
> You can compare the last total energy tagged with “ENERGY| Total
> FORCE_EVAL ( QS ) energy [a.u.]:” in the CP2K output which should be
> -4404.232 a.u. for the test QS/H2O-256.inp.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Akash
> Mishra <akash.mishra190 at gmail.com>
> *Date: *Thursday, 3 August 2023 at 06:26
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19169] CP2k result correctness check for H2O-256,
> H2O-dft-ls.NREP4 benchmark dataset
>
> Hi Team,
>
>
>
> Please guide me on this. I am struggling to get correct information
>
>
>
> On Wed, Jul 26, 2023 at 4:13 PM Akash Mishra <akash.mishra190 at gmail.com>
> wrote:
>
> Hi ,
>
> I am running H2O-256, and H2O-dft-ls.NREP4 dataset from QS , QS_DM_LS
> benchmarks in CP2K application , although I am able to successfully run the
> benchmark but I want to know to check for result correctness of these two
> datasets.
>
> Please let me know what are the variable to look in final run log for
> checking the result correctness of the successful run.
>
> Thanks & Regards
>
> Akash Mishra
>
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