Error in using lammps kokkos package for reax/c on gpu

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1

You need to set “KOKKOS_ARCH = Pascal61” instead of "KOKKOS_ARCH = Kepler35" in the Makefile. See http://lammps.sandia.gov/threads/msg63486.html.

Stan

2

Thank you so much Stan,

Now it's working fine and using both the gpu cards after compiling for "KOKKOS_ARCH = Pascal61". I used the reaxFF example input file in.CHO (without any modification) with the following command:

lmp_kokkos_cuda_mpich -pk kokkos newton on comm no -k on g 2 -sf kk < in.CHO

Thanks,
Aman

3

While checking the GPU usage properly I realized that kokkos is only using 1 gpu card and not both.
Given below is the output of nvidia-smi command, as we can see it using card number 1 for both mpi threads and not card 0.