|From:||Michał Kański <michal.kanski@...2460...>|
|Date:||Mon, 28 Aug 2017 09:46:53 +0000|
-ppn is an option of mpirun, not LAMMPS.
What is your current speed of calculations? You can try tabulating long-range interactions of ReaxFF, see http://lammps.sandia.gov/doc/pair_reaxc.html
Dear Dr Fiorin,
Thank you for your response. I installed kokkos package and the built lammps with make mpi. Is it enough to use kokkos? If yes please let me know which command I should use to run the script. Currently I tried with mpirun -np 32 -ppn 4 lmp_mpi -k on t 4 -sf kk -in in.lj. But what ppn signifies here? It doesn't taking the command with -ppn option. And when I remove -ppn it is working but I dont see any speed improvement. Any suggestion.
On Sun, Aug 27, 2017 at 2:53 PM, Giacomo Fiorin <giacomo.fiorin@...24...> wrote: