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


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

 

Michal

 

From: Rajesh
Sent: 28 August 2017 07:51
Cc: LAMMPS Users Mailing List
Subject: Re: [lammps-users] Accelerating ReaxFF simulations

 

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@...24...> 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