[CP2K-user] [CP2K:19491] Re: Multiples WALKERS

[Nacho Sanz Martinez]

i use: 
docker run --shm-size=1g -ti -v /directory/path:/mnt cp2k_prod_psmp mpiexec 
-genv OMP_NUM_THREADS=1 -np 48  cp2k -i meta.inp -o meta.out
and if i use  WALKER_DIR=/HILLS/directory/path 
i have the following error:

Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


El viernes, 10 de noviembre de 2023 a las 9:37:15 UTC+1, Nacho Sanz 
Martinez escribió:

> Hello everyone, I have installed CP2K as docker on my workstation.
> I'm currently trying to run QM/MM metadynamics with PLUMED and using 
> multiple walkers.
> I have a problem with the WALKERS_DIR= command.
> cp2k only writes the HILLS file if WALKER_DIR=./, but I would like to use 
> a general directory to save the different HILLS files.
> if I use WALKERS_DIR=../  cp2k it doesn't write any file.
> Does anyone have a similar problem? Could anyone tell me a solution?
>
> Nacho
>

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