Memory problem occurred when read_restart and run when using kokkos_cuda_mpi

I built LAMMPS with
make kokkos_cuda_mpi with KOKKOS_ARCH = Volta70 ( this should be right since I am using Tesla V 100).

I tried using the read_restart and run then I have memory errors, ( error messages in the end).

  • When I just do a read_restart and do not run, I don’t have any error.

  • Also, when I do read_data instead of read_restart, then run I don’t have any error either.
    I attatched my input script, and I start the simulation with:

mpirun -n 4 /scratch/jianlany/lammps-16Mar18/src/lmp_kokkos_cuda_mpi_Volta70 -i in.restart.lammps -k on threads 1 gpus 4 -pk kokkos neigh half newton on comm device -sf kk

Please let me know if I did anything wrong, or there is an error in the KOKKOS package, I know I can transform restart files into data files and read_data, but I really want to restart the simulation at exactly the same state it ends.



Hi, this looks like a problem in the KOKKOS package. Could you please post a minimal input script (including restart file) that reproduces the problem? Should be easy to fix with that.