<div>Hi Matthias,</div>thanks for the help.<div> </div><div>I'm triying to run:</div><div>docker run --rm -it --mount src=$PWD,target=/mnt,type=bind --entrypoint /opt/cp2k/exe/local/graph.psmp <docker image> <graph flags> But i have some questions.i don't have my input files in $PWD, can i modify the command to use /media/disk 3/cp2k directory because it is in this directory where my input files are? i don't understand what's the meaning of <docker image> <graph flags>, can you help me with this?in summary, i have my restar file in one directory (/media/disk3/cp2k), the same directory where i ran my metadynamic using this command: docker run --shm-size=1g -ti -v "$(pwd)":/mnt cp2k_prod_psmp mpiexec -genv OMP_NUM_THREADS=N -np N cp2k -i filename.inp -o filename.out but currently i can't get the fes.dat from the METADYN-1.restart Regards, Nacho</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 16 de febrero de 2023 a las 18:14:00 UTC+1, Krack Matthias escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> 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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Nacho Sanz Martinez <<a href data-email-masked rel="nofollow">naxo.san...@gmail.com</a>> Date: Thursday, 16 February 2023 at 17:14 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18457] fes.dat generation (docker) </div> Hi all. <div> we were trying to install cp2k in the workstation but we couldn't, but a colleague could install cp2k in a docker. </div> <div> i can run cp2k with </div> <div> $run docker .... </div> <div> 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. </div> <div> i try to search something similar a graph.() in my docker but it doesn't have it or i can't find it. </div> <div> Can someone give me tips to get this file or how i can install graph-tools in the docker? </div> <div> </div> <div> Regards, </div> <div> </div> <div> Nacho </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/4603b153-4acb-481a-9967-e8d083f51f46n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://groups.google.com/d/msgid/cp2k/4603b153-4acb-481a-9967-e8d083f51f46n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1676654226538000&usg=AOvVaw1UOM_rqkk9h4mxYLxylTMF">https://groups.google.com/d/msgid/cp2k/4603b153-4acb-481a-9967-e8d083f51f46n%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/90b27b34-65ab-43b6-af07-72f3d6e0f7e0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/90b27b34-65ab-43b6-af07-72f3d6e0f7e0n%40googlegroups.com</a>.