Molecule topology error with KOKKOS

Dear all,

I’m trying to test KOKKOS package on all-atom butane model and getting an error “Molecule toplogy/atom exceeds system topology/atom” with 22Nov2016 LAMMPS version. The same script runs well without accelerator packages and with GPU package.

The input script is attached.

LAMMPS is compiled on Ubuntu 16.04 with g++, kokkos_cuda_openmpi option and CUDA 8.



butane-eh.txt (1.8 KB)

in.4.kk.test (1.29 KB)