CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset

[Akash Mishra]

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

[Akash Mishra]

Hi members ,

Please share your suggestion on below mail.

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[Akash Mishra]

Hi Team,

Please guide me on this. I am struggling to get correct information

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[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

 

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[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 

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