error: segmentation fault_reax/c_KOKKOS

Dear lammps users,

I installed lammps kokkos_mpi_only (lammps-31Mar17) on a server computer and I run reax/c/KOKKOS-package from the command line:

nohup mpirun -np 2 ./lmp_kokkos_mpi_only -k on -sf kk < in.input &

My system has 2073 atoms and it is in a gas phase. When I have a smaller system (e.g. a system with 200 atom), it works without any error. My input file is as below:

Dear lammps users,

I installed lammps kokkos_mpi_only (lammps-31Mar17) on a server computer
and I run reax/c/KOKKOS-package from the command line:

​please first update to the latest LAMMPS version and test if your issue
persists.
if yes, please provide a full input deck, so people elsewhere can reproduce
this issue and debug it.

axel.​

It would also be helpful to check if the issue persists without using the KOKKOS package.

Dear Moore,

Thank you for your advice. I do, but I gained that error.

Best regard

Dear Axel,

Thank you for your helps. I have update my lammps to lammps-11Agus17 and first installed the lmp_mpi with below commands:

make yes-all

make no-lib

make mpi

With this command “ nohup mpirun –np 25 ./lmp_mpi –sf intel < in.input &” I run my simulation, but it halted with the last error “Segmentation fault”.

I install the lmp_kokkos_mpi_only with below commands:

make yes-all

make no-lib

make yes-KOKKOS

make kokkos_mpi_only

I run with “nohup mpirun -np 25 ./lmp_kokkos_mpi_only -k on -sf kk < in.input &” this run is also stopped with the similar error, so this new version also has this problem.

Please help me on this problem. My whole input files are attached to this email. I have some much bigger input files with exactly similar compositions that I want to run them after solving this problem.

I sincerely thank you

Best regard

segmentation_fault.rar (33.1 KB)

please do not attach .rar archives, since not a lot of people have the tools at hand to deal with them, especially on Linux. please use .zip or .tar.gz instead. thanks.

p.s.: another option, that seems to be working in your case, is to compile the kokkos_omp version and then the load balancing commands are not needed and neither is tweaking to a better divisible processor grid, if you only parallelize over threads. try running like this:

lmp_kokkos_omp -in in.input -k on t 25 -pk kokkos newton on neigh half -sf kk

you’ll find some more details about the flags in the manual. but don’t take the manual too literal. kokkos is under active development and things can change all the time. as a matter of fact, the manual sections for kokkos are currently being revised for the latest changes.

axel.