mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.
https://mir-group.github.io/flare
MIT License
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Google Colab FLARE+LAMMPS crashing #389

Open francescomambretti opened 6 months ago

francescomambretti commented 6 months ago

Hi, I am running the Google Colab https://colab.research.google.com/drive/1qgGlfu1BlXQgSrnolS4c4AYeZ-2TaX5Y where it is shown the FLARE+LAMMPS working. Up to a few weeks ago, the notebook was running perfectly. This morning, I've tried to run it again and it fails in compiling LAMMPS. In particular, the second cell code crashes while making LAMMPS with the following error:

/content/lammps/src/compute_flare_std_atom.cpp: In member function ‘virtual void LAMMPS_NS::ComputeFlareStdAtom::init()’: /content/lammps/src/compute_flare_std_atom.cpp:84:13: error: ‘class LAMMPS_NS::Neighbor’ has no member named ‘add_request’; did you mean ‘old_nrequest’? 84 | neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); | ^~~~~~~~~~~ | old_nrequest /content/lammps/src/compute_flare_std_atom.cpp:84:43: error: ‘REQ_FULL’ is not a member of ‘LAMMPS_NS::NeighConst’ 84 | neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); | ^~~~~~~~ /content/lammps/src/compute_flare_std_atom.cpp:84:66: error: ‘REQ_OCCASIONAL’ is not a member of ‘LAMMPS_NS::NeighConst’ 84 | neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); | ^~~~~~~~~~~~~~

Does the code work for you? What has changed since a few weeks ago? Thanks

Francesco

YuuuXie commented 6 months ago

Hi @francescomambretti , this is likely because LAMMPS itself has updated its version. You can change lammps to an older version and it is expected to work

francescomambretti commented 6 months ago

Hi, thanks for your answer but I am not so sure it's completely right. With all the versions from 2021 it doesn't work. I have managed to make it work with the 28Mar2023 one, however, in case you want to fix the colab.

alinacao2000 commented 3 months ago

I encounter the exact same issue with the lammps compile! @YuuuXie could you please check the versionof lammps you ask us to install in the colab? thanks a lot!!!