Hello, I am trying to run my simulation with kokkos-enabled LAMMPS. I successfully compile lammps with kokkos-cuda successfully using the command below: cmake -D Kokkos_ARCH_HOSTARCH=yes -D Kokkos_ARCH_GPUARCH=yes -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -D CMAKE_CXX_COMPILER=/mylammps/lib/kokkos/bin/nvcc_wrapper -D PKG_MOLECULE=on -D PKG_MANYBODY=on -D PKG_RIGID…

Hi, I am having a lot of difficulty adding a molecule to an already-existing simulation. I have tried my best to read the documentation and follow examples. I have also done this before succesfully with a more simple molecule (hydrogen gas), so I am perplexed with the current problems. I am running the 7 Aug 2019 version of LAMMPS; I’d like to keep this version since that’s what …