[CP2K-user] [CP2K:13346] Re: MP2 on cp2k

Medha Bhaskar bcme... at gmail.com
Sat May 23 09:17:47 UTC 2020

I tried to run the benzene dimer code given on the website to test MP2, as 
I know now that MP2 will require a HPC cluster to run, I was getting the 
error of *Segmentation fault(core dumped) error.* I am now waiting to 
obtain access for the clusters at my University, then I can know if theres 
anything wrong in the code I have written. Could you send me a sample 
output file of an MP2 code?, I just want to know how the output looks for 
it. Thank you

Medha Bhaskar

On Wednesday, May 20, 2020 at 9:14:24 PM UTC+5:30, Nikhil Maroli wrote:
> What you don't understand from this manual?
> https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/MP2.html
> https://www.cp2k.org/exercises:2015_pitt:mp2 
> Before submitting to HPC, test it to a small PC for errors.
> On Wed, May 20, 2020 at 1:42 PM Medha Bhaskar <bc... at gmail.com 
> <javascript:>> wrote:
>> Hello Vladimir.
>> Thank you for your response, Yes that is true, I am awaiting HPC access 
>> from my University. I will definitely go through the link.
>> Thanks once again for your help.
>> Regards,
>> Medha Bhaskar
>> On Wednesday, May 20, 2020 at 2:18:09 AM UTC+5:30, Vladimir Rybkin wrote:
>>> Dear Medha Bhaskar,
>>> a few points:
>>> 1) there is a tutorial on MP2:
>>> https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:wfc
>>> 2) MP2 is not a simple method for simple calculations. Almost anything 
>>> you would like to do requires HPC resources, i.e. at least several hundreds 
>>> of processors.
>>> Yours,
>>> Vladimir
>>> вторник, 19 мая 2020 г., 13:40:39 UTC+2 пользователь Medha Bhaskar 
>>> написал:
>>>> hello everyone,
>>>> I wanted to know how to run a simple MP2 calculation on cp2k for CO2, I 
>>>> went through the manual and the documentation and since its a recent 
>>>> addition to cp2k, I wanted some clarity. Thank you in advance
>>>> Regards,
>>>> Medha Bhaskar
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>> .
> -- 
> Regards,
> Nikhil Maroli
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