GPU is not working for MEAM potential

LAMMPS LAMMPS General Discussion
1

Dear all-Users:

I compiled the lammps (Aug2024) by using the following commands:
cmake …/cmake/ -C …/cmake/presets/basic.cmake -C …/cmake/presets/gpu-cuda.cmake -D GPU_API=cuda -D GPU_ARCH=sm_89

make -j 30;

For the basic.cmake, I just modified the following line:
set(ALL_PACKAGES GPU KSPACE MANYBODY MOLECULE MEAM REAXFF)

After getting the lmp, I run my simulation by: “mpirun -np 1 ./lmp -sf gpu < in.test”. The inpute file can be see below.
in.test (1.6 KB)

There is no error and the GPU Util is very small, as can be seen below.

image
image834×394 9.84 KB

BTW, the GPU is working for other potentials such as tersoff and lj (simulation is very fast).
Is there someone knows the reason? Thanks so much.

2

Not all pair styles have GPU package support. Whether this is the case can be seen in the documentation of the individual pair style (is there an accelerated entry with a /gpu suffix?) or in the overview of all pair style (is there a “g” in the parenthesis indicating accelerated versions?).

If you want GPU support for MEAM, you need to install the KOKKOS package for CUDA GPU support and compile LAMMPS accordingly.

3

Hi Axel Kohlmeyer，

Thanks so much for your explain. I understand that.

Kind regards,
Meng