Has anyone build a successful lammps on OLCF Frontier with GPU (kokkos) and CPU (threading enabled)?, if yes, do you mind sharing installation script?
I have used this script https://github.com/olcf/examples-lammps/tree/main with reax and qeq enabled but somehow multi-threading not working as expected and error messege appears
LAMMPS (2 Aug 2023 - Update 3)
KOKKOS mode with Kokkos version 3.7.2 is enabled (../kokkos.cpp:108)
will use up to 8 GPU(s) per node
ERROR: Multiple CPU threads are requested but Kokkos has not been compiled using a threading-enabled backend (../kokkos.cpp:233)
Last command: (unknown)
You need to use the latest (feature) release of LAMMPS 7 Feb 2024. This addresses multiple issues and - most importantly - includes a newer version of the Kokkos library.
The specific error message is because you requested using threads on top of GPUs, but your executable has been compiled without threads enabled. For that you need to augment the “build_cmake.sh” script by adding -DKokkos_ENABLE_OPENMP=on \ in addition to -DKokkos_ENABLE_SERIAL=on \
The benefit from threading on top of GPU support is very limited since the KOKKOS package is set up to keep data on the GPU as much as possible and that makes it inaccessible for multi-thread parallelization on the CPU. So my recommendation is to not request threads and not worry.