cpp error after compiling stress branch

[bio15]

Dear Nequip-community,

I was recently using the main branch which was working really well for my purposes. Now I also tried to compile LAMMPS with the stress branch of pair_nequip for some new calculations, unfortunately, this is raising the following cpp error, after LAMMPS starts properly:

terminate called after throwing an instance of 'std::out_of_range'
  what():  Argument passed to at() was not in the map.

The LAMMPS itself is working was running minimal examples or my script with lj potential.

I used the automatic:
./patch_lammps.sh /path/to/lammps/
And the cmake I was using is:
cmake ../cmake -C ../lammps/cmake/presets/most.cmake -DBUILD_MPI=yes -DCMAKE_CXX_COMPILER:STRING=CC -DMPICXX=CC -DPKG_PLUMED=yes -DDOWNLOAD_PLUMED=no -DPLUMED_MODE=runtime -DPKG_MPIIO=yes -DPKG_PYTHON=yes -DCMAKE_PREFIX_PATH=$EBROOTPYTORCH/lib/python3.9/site-packages/torch/share/cmake -DCUDNN_INCLUDE_PATH=$EBROOTCUDNN/include -DCUDNN_LIBRARY_PATH=$EBROOTCUDNN/lib64 -DMKL_INCLUDE_DIR=/opt/intel/oneapi/mkl/2022.1.0/include -DBUILD_OMP=no -DPKG_OPENMP=no -DLAMMPS_MACHINE=mpi

I am using LAMMPS (29 Sep 2021 - Update 2)
PyTorch 1.10.1+cu111
Cuda 11.0, V11.0.194

Best

Simon

[bio15]

Dear Nequip-community,

after further reading in the discussion, I figured out that I had to deploy my nequip model with stress output before running npt simulations, how to do that is explained in:
mir-group/nequip#69 (comment)

Take care

Simon