<div dir="ltr"><div>Hi Nacho,</div><div><br></div><div>I'm running a multiple walkers MTD with CP2K and PLUMED as well. <br></div><div><br></div><div>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. <br></div><div><br></div><div>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. </div><div><br></div><div></div><div>You should have a general directory containing the following folders, for example,:</div><div>-
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<br></div><div>- WALKER 2 : (analogous to walker 1 folder, but for the dynamics of walker 2)<br></div><div>- WALKER 3 : (analogous to walker 1 folder, but for the dynamics as walker 3)</div><div>- walkers_folder: here the hills files of the three walkers will be stored.</div><div>- cp2k.inp, which contains the project farming to launch the dynamics of the walkers simultaneously.<br></div><div><br></div><div>In the general directory, the cp2k.inp is launched to start the calculation.<br></div><div>In my case, <br></div><div>srun cp2k.popt -i inp -o multwalk.out</div><div><br></div><div>I report the line of my plumed.input for one of the walkers, which specifies <b>the folder where the HILLS files are stored</b>.</div><div>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 <b>WALKERS_DIR=../walkers_folder</b> WALKERS_RSTRIDE=100 FILE=2_HILLS RESTART=YES</div><div><br></div><div>These settings work fine in my case.</div><div><br></div><div>Hope this might help.</div><div><br></div><div>Best,</div><div>Emma</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno ven 10 nov 2023 alle ore 09:51 Nacho Sanz Martinez <<a href="mailto:naxo.sanzmartinez@gmail.com">naxo.sanzmartinez@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">i use: <br><span style="white-space:pre-wrap"> </span>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<br>and if i use
WALKER_DIR=/HILLS/directory/path <div>i have the following error:</div><div><br></div><div>Backtrace for this error:<br></div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 10 de noviembre de 2023 a las 9:37:15 UTC+1, Nacho Sanz Martinez escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello everyone, I have installed CP2K as docker on my workstation.<br>I'm currently trying to run QM/MM metadynamics with PLUMED and using multiple walkers.<br>I have a problem with the WALKERS_DIR= command.<br>cp2k only writes the HILLS file if WALKER_DIR=./, but I would like to use a general directory to save the different HILLS files.<br>if I use WALKERS_DIR=../ cp2k it doesn't write any file.<br>Does anyone have a similar problem? Could anyone tell me a solution?<br><br>Nacho<br></blockquote></div>
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