A way to get a binary of graph.popt ?

[Dobromir A Kalchevski]

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

[Dobromir A Kalchevski]

I forgot to mention my architecture is x86_64 intel

Best Regards,

Dobromir

[Dobromir A Kalchevski]

Well, I compiled the program after all. graph.ssmp is working just fine

Best Regards,

Dobromir

[Nacho Sanz Martinez]

can you tell me how you installed graph-tool?

i have the same problem than you.

[Dobromir A Kalchevski]

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

  

[Nacho Sanz Martinez]

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.

Regards,

Nacho