Multiples WALKERS

[Nacho Sanz Martinez]

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

[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.

[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

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