Compilation of lammps-mace-mliap on H200 gpus

[Mathieu-Istas]

Dear Mace developers,

I could build lammps on a a cluster I have access to, but when I tried to run the binary I immediately got the following error:
Floating point exception

To be more precise:

These are the command I used in an interactive session

module load cuda/12.6
module load mkl/2025.0
module load compiler-intel-llvm/2025.0.4

source mace_gpu_venv/bin/activate # a venv created with python
python3 -m pip install torch
python3 -m pip install Cython
python3 -m pip install cuequivariance cuequivariance-torch cuequivariance-ops-torch-cu12

# install lammps
git clone --depth=1 https://github.com/lammps/lammps lammps-mace-mliap
cd lammps-mace-mliap
mkdir build && cd build

cmake     -D CMAKE_INSTALL_PREFIX=$(pwd)    -D CMAKE_PREFIX_PATH=`python3 -c 'import torch;print(torch.utils.cmake_prefix_path)'`   -D BUILD_OMP=ON    -D PKG_ML-IAP=ON    -D PKG_ML-SNAP=ON    -D MLIAP_ENABLE_PYTHON=ON  -D Python_EXECUTABLE=$(which python3)  -D PKG_PYTHON=ON    -D BUILD_SHARED_LIBS=ON    -D PKG_KOKKOS=ON    -D Kokkos_ENABLE_SERIAL=ON    -D Kokkos_ENABLE_CUDA=ON    -D Kokkos_ARCH_HOPPER90=ON    -D Kokkos_ARCH_ICX=ON  -D Cythonize_EXECUTABLE=~/.local/bin/cythonize   ../cmake

make

export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu:$LD_LIBRARY_PATH # somehow lammps did not find the path to this library

The cmake command worked fined. I used gcc 13.3. The make worked but it did print many warnings when trying to compile kokkos. Then when trying to run
lammps I got the error with no context.
Floating point exception

I did not try every compilation combination of as queues are rather long, so if I could have some help with narrowing the possibilities it would be great.

Thanks in advance,
Mathieu