Thank you for your reply.
- My version is LAMMPS (22 Jul 2025 - Development), Branch: develop, it’s vanilla LAMMPS.
- cmake -C kokkos-cuda.cmake
-D CMAKE_C_COMPILER=$MPICC
-D CMAKE_CXX_COMPILER=MPICXX \ -D CMAKE_BUILD_TYPE=Release \ -D CMAKE_INSTALL_PREFIX=(pwd)
-D BUILD_MPI=ON
-D PKG_ML-IAP=ON
-D PKG_ML-SNAP=ON
-D BUILD_SHARED_LIBS=ON
-D MLIAP_ENABLE_PYTHON=ON
-D PKG_PYTHON=ON
…/cmake - Compilers / MPI
- MPI C: Intel oneAPI MPI 2021.14
- MPI C++: Intel MPI wrappers → GCC 11.4.0
- C/C++ compiler used: GCC 11.4.0
CUDA - CUDA toolkit (nvcc): 11.8 (V11.8.89)
- nvidia-smi shows CUDA 12.2
- GPU: NVIDIA L40 (46 GB)
lammps_help.txt (6.8 KB)
5. Ubuntu 22.04.5 LTS (Jammy), x86_64, Linux kernel 6.8.0-60-generic.
6. GPUs per node: 1 × NVIDIA L40.
7. command line: lmp -k on g 1 -sf kk -in myinput.in
8. my input
units metal
atom_style atomic
atom_modify map yes
newton on
read_data myfile.data
pair_style mliap unified mymodel.pt 0
pair_coeff * * C Na
timestep 0.001
thermo 100
dump myDump all custom 100 dump.mace id type x y z
dump_modify myDump sort id
fix 1 all nvt temp 300 300 100
run 1000
9. I don’t see this error on benchmarks.
Thanks again for your help!