Hello everyone, I want to make lammps with CUDA package. But I have confusion, which is the best speed booster package in lammps whether it is mpirun, kokkos_omp or kokkos_cuda.
If anyone have some information regarding installation of lammps with CUDA, then please help me.
Thank You.
I guess that the CUDA package for lammps has been deprecated. If you are interested to perform lammps calculations on GPU, It is recommended to use the GPU package (https://lammps.sandia.gov/doc/Speed_gpu.html) or Kokkos as you mentioned.
Regarding the speedup you can achieve, it is highly dependent on your simulation setup (number of atoms, potentials, ...) and hardware.
What you should do is to compile Lammps with the different packages that allow for GPU computing, and test which one is the fastest with your particular enthronement.
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