Subsection FORCES of section PRINT

[Vladimir Rybkin]

Dear Victoria, 

there is no &FORCES section in &DFT&PRINT

If you want to print forces use &FORCE_EVAL&PRINT&FORCES 

Yours,

Vladimir

среда, 6 июня 2018 г., 12:24:08 UTC+2 пользователь Victoria Morad написал:
>
> Dear Vladimir,
>
> section &PRTIN is in &DFT section. Input and output attached. Output:
>
> Possible matches for unknown subsection 
>
>
>  FORCES
>
>
>    subsection FORCES in section %__ROOT__%MOTION%PINT%HELIUM%PRINT score:  
> 54
>
>    subsection FORCES in section %__ROOT__%MOTION%PRINT score:  54
>
>    subsection FORCES in section %__ROOT__%FORCE_EVAL%EIP%PRINT score:  54
>
>    subsection FORCES in section %__ROOT__%FORCE_EVAL%PRINT score:  54
>
>    subsection FORCE_MIXING_LABELS in section %__ROOT__%MOTION%PRINT score:  
> 21
>
>
>  
> *******************************************************************************
>
>  *   ___                                                                 
>       *
>
>  *  /   \                                                                
>       *
>
>  * [ABORT]                                                               
>       *
>
>  *  \___/               unknown subsection FORCES of section PRINT       
>       *
>
>  *    |                                                                  
>       *
>
>  *  O/|                                                                  
>       *
>
>  * /| |                                                                  
>       *
>
>  * / \                                               input/input_parsing.F:185 
> *
>
>  
> *******************************************************************************
>
>
>
>  ===== Routine Calling Stack ===== 
>
>
>             5 section_vals_parse
>
>             4 section_vals_parse
>
>             3 section_vals_parse
>
>             2 section_vals_parse
>
>             1 read_input
>
> --------------------------------------------------------------------------
>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>
> with errorcode 1.
>
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>
> You may or may not see output from other processes, depending on
>
> exactly when Open MPI kills them.
>
> --------------------------------------------------------------------------
>
>
> Best,
> Viktoria
>
>
> середа, 6 червня 2018 р. 10:39:41 UTC+2 користувач Vladimir Rybkin написав:
>>
>> Dear Victoria,
>>
>> the &PRINT section can appear in various parts of the input (essentially 
>> every module has its own &PRINT as one can print numerous properties). 
>> Thus, you could be more specific with your error. Attaching an input and an 
>> output files greatly simplifies the affair. Most likely, it has nothing to 
>> do with Phonopy but rather a section in the wrong place or a lacking &END.
>>
>> Yours,
>>
>> Vladimir  
>>
>> среда, 6 июня 2018 г., 10:15:37 UTC+2 пользователь Victoria Morad написал:
>>>
>>> Hello everyone,
>>>
>>> I am using cp2k 5.2.1 installed and compiled through homebrew. I am 
>>> trying to use it with phonopy to get phonon spectra according to this 
>>> tutorial (
>>> https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation), but 
>>> get an error message about unknown subsection. I get that the feature was 
>>> implemented in cp2k 6.0? Is cp2k 6.0 available?
>>>
>>> Best,
>>> Viktoria
>>>
>>>
>>>
>>>
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