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Re: [lammps-users] about the fix reax/c/species command in lammps
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Re: [lammps-users] about the fix reax/c/species command in lammps

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 14 Jun 2017 08:51:24 -0400

please produce and post a simple and fast to run input example that quickly reproduces the issue, so that somebody else can reproduce and look into it.
by preference report this in our github issue tracker at:
examples for how to submit this kind of issue are #523, #500, #472


On Wed, Jun 14, 2017 at 1:43 AM, Tony Liu <tonyliu0224@...24...> wrote:

Dear Lammps Community,


Please forgive me to again report a strange phenomenon resulted from fix reax/c/species command.

I built an bicrystal alloy model consisting of total 3010 atoms.

By the atom type setting command: set group alloy type/fraction 1 0.82 12963 type/fraction 2 0.13 23486 type/fraction 3 0.05 23486,

I intend to set 82% Fe atom, 13% Cr atom and 5% Al atom.

And the log.lammps shows the following reasonable results:

  2454 settings made for type/fraction

  397 settings made for type/fraction

  143 settings made for type/fraction

However, the fix reax/c/species command output a different result: Fe2118Cr251Al624.

Although I enabled the reax/c with kokkos package by the following changes, the same problem occurred again.

e.g. pair_style reax/c into pair_style reax/c/kk & fix reax/c/species into fix reax/c/species/kk

My lammps information is as follows:

Lammps version: 31Mar17;

Packages: Kokkos, User-reaxc, User-misc, molecule, qeq, reax, replica, rigid, kspace, manybody

Makefile.ubuntu: KOKKOS_DEVICES=OpenMP;

Running command: mpirun -np 4 -k on -sf kk -in

How do you like such problem?

Any advices will be highly appreciated! I look forward to your positive response,

Thanks in advance,

Best regards,

Xiaolong Liu from Korea Aerospace University.

Xiaolong Liu

Ph.D student
Department of Aerospace and Mechanical Engineering
Korea Aerospace University
76, Hanggongdaehang Road, Deokyang District, Goyang, Gyeonggi Province, 412-791, R.O. Korea.
Tel.: 82-2-300-0057
Fax: 82-2-3158-2191

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.