[CP2K-user] [CP2K:18457] fes.dat generation (docker)

[Krack Matthias]

Hi Nacho

In principle, there should be a graph binary in your docker container. You can try to run

docker run --rm -it --mount src=$PWD,target=/mnt,type=bind --entrypoint /opt/cp2k/exe/local/graph.psmp <docker image> <graph flags>

assuming that the input files are in $PWD of your host environment.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nacho Sanz Martinez <naxo.sanzmartinez at gmail.com>
Date: Thursday, 16 February 2023 at 17:14
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18457] fes.dat generation (docker)
Hi all.
we were trying to install cp2k in the workstation but we couldn't, but a colleague could install cp2k in a docker.
i can run cp2k with
$run docker ....
in fact, i've a metadynamic finished (with this METADYN_1.restart ), but i have a problem, i can't get the fes.dat to see the energy.
i try to search something similar a graph.() in my docker but it doesn't have it or i can't find it.
Can someone give me tips to get this file or how i can install graph-tools in the docker?

Regards,

Nacho
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