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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: Asadollahzadeh <niliasadollahzadeh@...24...>
Date: Sun, 2 Jul 2017 11:13:24 +0430

Hi my friends!
I am using LAMMPS to simulate an  eam  system recently. I want to use velocity command for applying pure shear.My velocity value is (0.0006 Angstroms/picosecond).I don't know which command is true...
Command number 1 or 2 ???

1) velocity    middle  ramp  vx  0.0   0.0006  y  ${lim02}   ${lim03}  sum yes
or
2) velocity    middle  ramp  vx 0.0006   0.0006  y ${lim02}   ${lim03}  sum no

May anyone give some advice to make the system on the true way ?
Thank you in advance.

regards,
Nili


On Fri, Jun 30, 2017 at 4:07 PM, Axel Kohlmeyer <akohlmey@...33....24...> wrote:
On Fri, Jun 30, 2017 at 7:32 AM, Asadollahzadeh
<niliasadollahzadeh@...92......> wrote:
> Thanks Pro.Axel,but I saw rotation in "vmd"??!!

...and i didn't.

axel.

>
> On Thu, Jun 29, 2017 at 6:04 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>>
>> 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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>> > _______________________________________________
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>> > lammps-users@...396...sourceforge.net
>> > https://lists.sourceforge.net/lists/listinfo/lammps-users
>> >
>>
>>
>>
>> --
>> 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.
>
>



--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.