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Re: [lammps-users] The whole system will rotate around Z axis
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Re: [lammps-users] The whole system will rotate around Z axis


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 29 Jun 2017 09:34:16 -0400

On Thu, Jun 29, 2017 at 9:02 AM, Asadollahzadeh
<niliasadollahzadeh@...24...> wrote:
> I am using LAMMPS to simulate an  eam  system recently. I have met a
> problem.
> When I used boundary as "s s p", the whole system will rotate.
> I had use the commands:
>
> echo                 both
> units                 metal
> atom_style       atomic
> boundary          s s p
> timestep           0.001
>
> region               simbox block -300 300 -300 300 -300 300   units box
> create_box      2 simbox
>
> lattice              fcc 4.0500
> region             cube block -30 30 -30 30 -30 30 units box
> create_atoms 1 region cube
> set                    group all type/fraction 2 1 12393
> mass         1 63.546
> mass 2 26.9815
>
> pair_style      eam/alloy
> pair_coeff * * AlCu.eam.alloy Cu Al
>
> #################### Equilibriation ####################
>
> min_style        cg
> minimize         1.0e-8 1.0e-8 1000 10000
>
> velocity all create 100 49284121 mom yes rot yes
>
> fix              0  all nvt temp 100 100 0.1
> thermo            1000
> thermo_style      custom step temp pe ke etotal
> dump              000   all     custom    1000
> dumpequilibration.lammpstrj id  type x  y  z
> reset_timestep    0
> run               100000
> unfix             0
>
> ##############################################################################
>
>
>
>
> May anyone give some advice to make the system not rotate?

i just ran your input with the current version of LAMMPS, and there is
no visible rotation.
rotational velocities as computed via the omega() variable function
remain under +/-5.e-17, i.e. are within the range of numerical noise,
throughout the run in every direction.

axel.

> Thank you in advance.
>
> regards,
> Nili
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.