Printing MO CUBE files

[Gary]

Hello,

Thanks for that! I believe there may be an issue with the compilation. 
Thanks for you help.

Gary

On Friday, March 23, 2018 at 1:03:23 PM UTC-7, Nico Holmberg wrote:
>
> 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/20180323/7e64150e/attachment.htm>