Hi Matthias, <div> </div><div>thanks you so much,</div><div> </div><div>you are right, i can get my fes.dat running your code.</div><div> </div><div>Regards,</div><div> </div><div>Nacho</div><div> </div><div> </div><div> </div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 17 de febrero de 2023 a las 9:24:19 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 You should be able to run the docker container from any host system path, e.g. where your data files are located, so just cd there. <docker image> is your docker container and <graph flags> are the command flags for the graph.psmp code. You can also try to run docker run --shm-size=1g -ti -v $PWD:/mnt cp2k_prod_psmp graph.psmp <flags and arguments of graph.psmp> like for the cp2k code. Maybe, that will work as well. HTH</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Nacho Sanz Martinez <<a href data-email-masked rel="nofollow">naxo.san...@gmail.com</a>> Date: Thursday, 16 February 2023 at 18:52 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18459] fes.dat generation (docker) </div> <div> Hi Matthias, </div> thanks for the help. <div> </div> <div> I'm triying to run: </div> <div> docker run --rm -it --mount src=$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> <div> El jueves, 16 de febrero de 2023 a las 18:14:00 UTC+1, Krack Matthias escribió: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <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> <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> <div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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