Printing MO CUBE files

[Nico Holmberg]

Hi, 

I took the liberty of running your calculation with the CP2K 2.5, although 
I would strongly recommend that you update to the latest release version. I 
didn't experience any problems with the simulation. Each SCF iteration took 
~22 s with 2 cores, ~3 s with 24 cores and the calculation completed in a 
few minutes. The MO cubes were also succesfully created. 

Has your CP2K binary been tested by running the regression test suite 
(https://www.cp2k.org/dev:regtesting) that is bundled with CP2K? Is your 
computing cluster working properly?

- Nico

perjantai 23. maaliskuuta 2018 18.02.22 UTC+2 Gary kirjoitti:
>
> Hi Nico,
>
> Thanks for the reply. I didn't realise that I was reading the output 
> incorrectly. This is the output after 2 days of calculation, after which 
> the walltime was reached. So I am unable to even get the calculation 
> started. The system is not that big, so I don't think it should take more 
> than 2 days to finish this calculation.
>
> Thanks,
>
> --
> Gary Tom
>
> On Friday, March 23, 2018 at 3:18:26 AM UTC-7, Nico Holmberg wrote:
>>
>> Hi,
>>
>> I am confused. Was your output file only partially attached to your 
>> message?
>>
>> These are the last lines of the output file according to what I see:
>>
>>   ----------------------------------- OT 
>> ---------------------------------------
>>
>>   Step     Update method      Time    Convergence         Total energy   
>>  Change
>>   
>> ------------------------------------------------------------------------------
>>
>>   Trace(PS):                                  140.0000000000
>>   Electronic density on regular grids:       -139.9999992405        
>> 0.0000007595
>>   Core density on regular grids:              139.9999999909       -
>> 0.0000000091
>>   Total charge density on r-space grids:        0.0000007504
>>   Total charge density g-space grids:           0.0000007504
>>
>> According to the above output, your calculation has not even started 
>> since 0 steps of SCF have been performed. The MO cubes are outputted once 
>> the SCF process terminates i.e. converges or runs out of steps. This is 
>> marked by the output line 
>>
>> outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -
>> 1845.1347703447
>> outer SCF loop converged in   1 iterations or    6 steps
>>
>>
>> and summary of different energy components above these lines.
>>
>>
>> - Nico
>>
>>
>> perjantai 23. maaliskuuta 2018 3.12.17 UTC+2 Gary kirjoitti:
>>>
>>> Hello,
>>>
>>> I am trying to look at the molecular orbitals of a small system of 38 
>>> atoms. I have been successful in printing out the MO_CUBES file for the 
>>> ethene example, and I hope to do so with this system. Attached is my input 
>>> file and output. I am running CP2K 2.5.1.
>>>
>>> The trouble is is that I seem to have reached convergence (the expected 
>>> electronic density is indeed -140). But the code continues to run, and the 
>>> MO_CUBES file never printed. I have tried reducing the number of orbitals 
>>> to just the LUMO and the HOMO. I don't know what else I can do!
>>>
>>> Thanks for help.
>>>
>>> Gary
>>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180323/74f39914/attachment.htm>