[CP2K-user] [CP2K:19170] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset

[Krack Matthias]

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<mailto: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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