MP2 CPASSERT failed

[Vladimir Rybkin]

Dear Katarina,

it's likely a memory issue. I would as a first step suggest 
1) to change 
 GROUP_SIZE -1 
to 
 GROUP_SIZE 1 
in the &WF_CORRELATION
Since this has to do with the integral calculation load over the processors 
this can help. In fact, for a system where integral evaluation cost is not 
dominant (the larger the system the more it's so) it's better not to use 
-1, it will be faster. Your system is relatively large.

2) Your memory specification: MEMORY 60000 looks huge, as those are MiB. 
Try to reduce it. I would say 600 would suffice. If you ask for more 
memory, than is available on your machine the job will immediately and 
inevitably crash.

Yours,

Vladimir

воскресенье, 29 октября 2017 г., 12:50:45 UTC+1 пользователь katarína 
stančiaková написал:
>
> Dear CP2K users,
> I am trying to run MP2 calculations. My ultimate goal is to run geometry 
> optimization (therefore I chose RI implemetation), however so far I was not 
> able to get even calculated energy of my system. At first I run scf 
> optimization with HF and then I wanted to use that wavefunction as the 
> input for MP2. It seems that at the beginning it works fine, but then the 
> job crashes and I dont understand what the error message means. I would 
> appreciate any help with that.
> Input/output files are attached. Thank you!
>
> Katarina
>
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