[CP2K-user] Compiling CP2K6.1 with the minimal packages

[Alfio Lazzaro]

Please run 

ldd cp2k.popt

or from the work directory:

ldd ../../../exe/loca/cp2k.popt

Run on the frontend node AND on the PBS script and compare the output. I 
think you should `source` end toolchain env within the PBS script.
Finally, it can be that mprun in the PBS script is pre-loading some 
libraries that are provided by the cluster... If you are using mpich, then 
you can use

mpichversion

in the PBS script to get some insight on the MPI installation which is used.

Alfio


Il giorno mercoledì 5 giugno 2019 15:10:40 UTC+2, JULITA INCA CHIROQUE ha 
scritto:
>
> Thanks dear Alfio, I check the paths and the PBS file as well.
> Please find attached the image of the parameters set.
>
> Thanks again,
> Julita
>
> El miércoles, 5 de junio de 2019, 13:34:19 (UTC+1), Alfio Lazzaro escribió:
>>
>> The CP2K binary is at
>>
>> exe/<ARCH>/cp2k.popt
>>
>> where <ARCH> is the name of the arch file you have used.
>>
>> Then, how do you run CP2K in your PBS script? Do you use mpirun or 
>> something else? Likely you have to set the environment on the batch script 
>> too, i.e. source of the toolchain script, and make sure that all paths are 
>> available on the compute node. The best is, since you said that CP2K runs 
>> on the frontend, is to check with ldd where it takes the missing library 
>> and making sure that it is available on the PBS script.
>>
>> Alfio
>>
>>
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