|From:||Tony Liu <tonyliu0224@...24...>|
|Date:||Wed, 14 Jun 2017 14:43:59 +0900|
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
Running command: mpirun -np 4 -k on -sf kk -in in.mini
How do you like such problem?
Any advices will be highly appreciated! I look forward to your positive response,
Thanks in advance,
Xiaolong Liu from Korea Aerospace University.