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

[JULITA INCA CHIROQUE]

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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