KOKKOS package does not use GPU for pair_style mliap

LAMMPS LAMMPS Installation
1

Hi,

Recently, I compiled a LAMMPS with KOKKOS ML-IAP packages. But when I ran a simulation which uses pair_style mliap, the simulation did not run on the GPU (It ran on CPU). And I did another test on the eam pair_style. It turned out that the simulations using eam pair_style runs on the GPU.

LAMMPS version: 29 Aug 2024 - Update 1
OS: Linux “Ubuntu 22.04.5 LTS” 6.8.0-48-generic x86_64
CPU: i9-13900K
GPU:RXT-4090
command to run LAMMPS: mpirun -np 1 /home/vscoldness/software/lammps/lammps_kokkos/build/lmp -k on g 1 -sf kk -pk kokkos -in

The input scripts and log files are attached.
lammps_GPU.zip (198.2 KB)

Thanks for your help and have a good day!
Yi

2

Not all MLIAP models and descriptors are ported to KOKKOS. It will fall back to the CPU versions for those that are not ported. Please have a look:

lammps/src$ ls ML-IAP/mliap*.cpp KOKKOS/mliap*.cpp
KOKKOS/mliap_data_kokkos.cpp            ML-IAP/mliap_data.cpp             ML-IAP/mliap_model_linear.cpp
KOKKOS/mliap_descriptor_so3_kokkos.cpp  ML-IAP/mliap_descriptor_ace.cpp   ML-IAP/mliap_model_nn.cpp
KOKKOS/mliap_model_linear_kokkos.cpp    ML-IAP/mliap_descriptor.cpp       ML-IAP/mliap_model_python.cpp
KOKKOS/mliap_model_python_kokkos.cpp    ML-IAP/mliap_descriptor_snap.cpp  ML-IAP/mliap_model_quadratic.cpp
KOKKOS/mliap_so3_kokkos.cpp             ML-IAP/mliap_descriptor_so3.cpp   ML-IAP/mliap_so3.cpp
KOKKOS/mliap_unified_kokkos.cpp         ML-IAP/mliap_model.cpp            ML-IAP/mliap_unified.cpp
3

Hi Axel,

Thanks for your information. I am using the pair_style mliap model nn ** descriptor sna **. It seems that the model and descriptor that I am using are not supported by KOKKOS.

Thanks again for your help and have a good day!
Yi