Dear lammps users
Is there any executable version of lammps for windows contained the KOKKOS packages? I want to efficiently run lammps on multi-cores CPU (with 20 cores) in windows and I need to include KoKKos packages in the lammps executable file. Unfortunately i can’t run lammps in Linux and i only have windows.
Noteworthy, we use ReaxFF potential files
Dear lammps users
Is there any executable version of lammps for windows contained the KOKKOS packages? I want to efficiently run lammps
no. those executables are build with a cross-compiler, which puts some limits on what can be compiled and how, and i am not even certain if KOKKOS (the library) does support windows in the first place.
on multi-cores CPU (with 20 cores) in windows and I need to include KoKKos packages in the lammps executable file. Unfortunately i can’t run lammps in Linux and i only have windows.
you don’t need KOKKOS for that, but can just use the MPI version and just run 20 MPI tasks.
MPI parallelization in LAMMPS is in general much more efficient than any of the available multi-threaded packages. it is a common misunderstanding, that MPI can only be used across multiple nodes, and multi-threading must be used for communication inside a node. the fact that LAMMPS does domain decomposition has significant benefits for using MPI parallelization, as it significantly - by construction - improves cache efficiency, what multi-threading - by default - does not provided (one would have to build special neighbor lists for that).
axel.
Thank you for the clarification.
Best regards