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Re: [lammps-users] Accelerating ReaxFF simulations
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Re: [lammps-users] Accelerating ReaxFF simulations


From: Rajesh <creativeidleminds@...24...>
Date: Mon, 28 Aug 2017 11:19:55 +0530

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.


Thank you.


On Sun, Aug 27, 2017 at 2:53 PM, Giacomo Fiorin <giacomo.fiorin@...1125.....> wrote:
Kokkos has a relatively recent implementation of ReaxFF.

On Sun, Aug 27, 2017 at 8:21 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear lammps user
I am running reaxff simulations with openmpi with 20-35 -np processors with 3000-4000 atoms. Still I feel that simulations are rather slow. Is there  any way to accelerate them like some accelerator package? 

thanks

Rajesh

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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD