I am trying to build LAMMPS 22 Jul 2025 rel 3 on a HPE Cray EX GH200 system using GCC 13.3. LAMMPS 25 Aug 2024 rel 4 builds (and runs) successfully on the same system using the same build process with external Kokkos 4.7.02.
The error I keep hitting is with a new file in the newer release “src/KOKKOS/fix_electron_stopping_kokkos.cpp” and looks like:
/projects/u6cb/software/LAMMPS/lammps-22Jul2025/src/KOKKOS/fix_electron_stopping_kokkos.cpp(83): error: no operator "=" matches these operands
operand types are: Kokkos::View<const int *, Kokkos::Cuda::array_layout, Kokkos::Device<Kokkos::CudaSpace::execution_space, Kokkos::CudaSpace::memory_space>, Kokkos::MemoryTraits<2U>> = Kokkos::View<LAMMPS_NS::tagint *, Kokkos::Cuda::array_layout, LMPDeviceType, void>
tag = atomKK->k_tag.view<DeviceType>();
I have searched around for other reports of this error but cannot find anything. I compared to files in the older LAMMPS version (25 Aug 2024 rel 4) and see exactly the same type of lines in source files that build fine.
Has anyone seen anything similar or know what the issue could be here?
In case it is useful, these are the modules I am loading in the Cray PE:
module load craype-network-ofi
module load PrgEnv-gnu
module load gcc-native/12.3
module load cray-mpich
module load cuda/12.6
module load craype-accel-nvidia90
module load craype-arm-grace
module load cray-python
module load cray-fftw
and this is my CMake config (which worked fine for 25 Aug 2024 rel 4)
cmake \
-D CMAKE_BUILD_TYPE=Release \
-D CMAKE_Fortran_COMPILER=ftn \
-D CMAKE_C_COMPILER=cc \
-D CMAKE_CXX_COMPILER=CC \
-D CMAKE_CXX_FLAGS="-DCUDA_PROXY -fPIC" \
-D BUILD_MPI=yes \
-D BUILD_OPENMP=no \
-D CMAKE_INSTALL_PREFIX=/projects/u6cb/software/LAMMPS/22Jul2025 \
-D LAMMPS_EXCEPTIONS=on \
-D BUILD_SHARED_LIBS=on \
-D EXTERNAL_KOKKOS=yes -D Kokkos_DIR=/projects/u6cb/software/Kokkos/kokkos-4.7.02/_build \
-D PKG_KOKKOS=yes -D Kokkos_ARCH_HOPPER90=ON -D Kokkos_ENABLE_CUDA=yes -D FFT_KOKKOS=CUFFT \
-D CUDPP_OPT=no -D CUDA_MPS_SUPPORT=yes -D CUDA_ENABLE_MULTIARCH=no \
-D PKG_MOLECULE=yes \
-D PKG_MANYBODY=yes \
-D PKG_REPLICA=yes \
-D PKG_ML-SNAP=yes \
-D PKG_EXTRA-FIX=yes \
-D PKG_MPIIO=yes \
-D LAMMPS_SIZES=BIGBIG \
../cmake