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

[Emma Rossi]

Hi Nacho,

I'm running a multiple walkers MTD with CP2K and PLUMED as well.

As far as I know, you must create a folder where the HILLS files of all
walkers will be stored together. This folder is external to the those where
the walkers' dynamics is stored.

Therefore, the command WALKER_DIR=./ is not fine, since the HILLS file of
each walker will be stored in its own folder. The WALKERS_DIR=../ command
do not point to a specific folder for the HILLS files. I cannot understand
at all the command WALKER_DIR=/HILLS/directory/path you used.

You should have a general directory containing the following folders, for
example,:
- WALKER 1 : here there is the plumed.input for the MTD settings specific
for the walker (namely the walker's name in the METAD line), the starting
configuration of the walker 1 and the cp2k input for the walker dynamics
- WALKER 2 : (analogous to walker 1 folder, but for the dynamics of walker
2)
- WALKER 3 : (analogous to walker 1 folder, but for the dynamics as walker
3)
- walkers_folder: here the hills files of the three walkers will be stored.
- cp2k.inp, which contains the project farming to launch the dynamics of
the walkers simultaneously.

In the general directory, the cp2k.inp is launched to start the calculation.
In my case,
srun cp2k.popt -i inp -o multwalk.out

I report the line of my plumed.input for one of the walkers, which
specifies *the folder where the HILLS files are stored*.
META_WALK_1: METAD ARG=cv_a,cv_b SIGMA=0.2,0.2 HEIGHT=0.50 PACE=40
GRID_MIN=0,0 GRID_MAX=5.3,6.5 GRID_BIN=106,130 WALKERS_N=3 WALKERS_ID=1
*WALKERS_DIR=../walkers_folder* WALKERS_RSTRIDE=100 FILE=2_HILLS RESTART=YES

These settings work fine in my case.

Hope this might help.

Best,
Emma

Il giorno ven 10 nov 2023 alle ore 09:51 Nacho Sanz Martinez <
naxo.sanzmartinez at gmail.com> ha scritto:

> 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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