[CP2K-user] [CP2K:18456] Re: A way to get a binary of graph.popt ?

Nacho Sanz Martinez naxo.sanzmartinez at gmail.com
Thu Feb 16 15:57:04 UTC 2023

hi, thaks for the quick reply.
probably i didn't explain very well, i have cp2k install in a docker, i 
didn't install it.
i can run metadynamics with this command:
docker run --shm-size=1g -ti -v "$(pwd)":/mnt cp2k_prod_psmp mpiexec -genv 
OMP_NUM_THREADS=- np - cp2k -i filename.inp -o filename.out
in fact i have a metadynamic finished, but i can't see the energy profile
i think that i can't use graph... because i don't have this tool in the 
docker and i don't have idea if i can get fes.dat by metadyn-restart in a 
easy form.
i suppose that it's not easy to answer, but i hope that you can help me.

El jueves, 16 de febrero de 2023 a las 15:09:20 UTC+1, Dobromir A 
Kalchevski escribió:

> Hello Nacho,
> I enter cp2k-2023.1/tools/toolchain/ after extracting the source (from 
> github) and read the README.md file and installed with 
> ./install_cp2k_toolchain.sh. In time it will give you more instructions to 
> follow.
> Regards,
> Dobromir
> On Thursday, February 16, 2023 at 1:48:02 PM UTC+2 Nacho Sanz Martinez 
> wrote:
>> can you tell me how you installed graph-tool?
>> i have the same problem than you.
>> El sábado, 21 de enero de 2023 a las 0:57:50 UTC+1, Dobromir A Kalchevski 
>> escribió:
>>> Well, I compiled the program after all. graph.ssmp is working just fine
>>> Best Regards,
>>> Dobromir
>>> On Friday, January 20, 2023 at 7:14:10 PM UTC+2 Dobromir A Kalchevski 
>>> wrote:
>>>> I forgot to mention my architecture is x86_64 intel
>>>> Best Regards,
>>>> Dobromir
>>>> On Friday, January 20, 2023 at 4:55:35 PM UTC+2 Dobromir A Kalchevski 
>>>> wrote:
>>>>> Hello,
>>>>> I use the provided cp2k binary from github, but there is no graph.popt 
>>>>> tool coming with it. I can see it in the source for cp2k, but can I compile 
>>>>> only graph.popt (not the entire program) and how ?
>>>>> Or is there a way to just download the binaries of the tools (I can't 
>>>>> find a way to do it on internet), or at the least of graph.popt.
>>>>> Can someone send the binary as a file ?
>>>>> Best Regards,
>>>>> Dobromir

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