[CP2K-user] [CP2K:19443] Re: GW Band strucure calcul Help me please to understand this errer message and how to solve it

[Frederick Stein]

Dear Ahmed,

First, download the code (see https://www.cp2k.org/download), then compile 
the toolchain (run the script 
/your/cp2k/directory/tools/toolchain/install_cp2k_toolchain.sh) and follow 
the final instructions of the toolchain script. If you have to rely on the 
compilers and basic libraries of the cluster/supercomputing maintainers, 
CP2K requires an Intel or GCC compiler (version 8 onwards). Otherwise, call 
the toolchain script with the "--install-all" flag. For further help with 
the toolchain, consult its help by appending the "-h" flag. In case of 
further issues, ask the google group as certain hardware/software 
configurations require special treatment. You may also just source the 
respective generic arch file in the cp2k/arch directory while all required 
modules are loaded.

HTH
Frederick

Ahmed bowba Sidi schrieb am Samstag, 28. Oktober 2023 um 12:38:50 UTC+2:

> Thank you Frederick for your helpful  replay 
> How can I compile
> CP2K 
> Le vendredi 27 octobre 2023 à 23:05:04 UTC+1, Frederick Stein a écrit :
>
>> Dear Ahmed,
>>
>> The BANDSTRUCTURE section is only available in the CP2K trunk (see
>>
>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html 
>> for the current manual and
>> https://manual.cp2k.org/cp2k-2023_2-branch/index.html for the manual of 
>> version 2023.2). If you want to use this section, you will have to 
>> compile 
>> CP2K yourself from the master trunk.
>>
>> HTH
>>
>> Frederick 
>>
>> Ahmed bowba Sidi schrieb am Freitag, 27. Oktober 2023 um 15:39:10 UTC+2:
>>
>>> Hill 
>>> please help me to solve this proble
>>> Possible matches for unknown subsection 
>>>
>>>  BANDSTRUCTURE
>>>
>>>    subsection FIT_CHARGE in section %__ROOT__%FORCE_EVAL%PROPERTIES 
>>> score:  100
>>>    enum BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for 
>>> keyword CONTACT_FILLING score:  99
>>>    subsection BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%PRINT 
>>> score:  99
>>>    subsection LINRES in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 
>>>  99
>>>    subsection ATOMIC in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 
>>>  99
>>>
>>>
>>>  *******************************************************************************
>>>  *   ___                                                                 
>>>       *
>>>  *  /   \                                                               
>>>        *
>>>  * [ABORT]                                                               
>>>       *
>>>  *  \___/         unknown subsection BANDSTRUCTURE of section PROPERTIES 
>>>       *
>>>  *    |                                                                 
>>>        *
>>>  *  O/|                                                                 
>>>        *
>>>  * /| |                                                                 
>>>        *
>>>  * / \                                               
>>> input/input_parsing.F:187 *
>>>
>>>  *******************************************************************************
>>>
>>>
>>>  ===== Routine Calling Stack ===== 
>>>
>>>             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.
>>>
>>

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