temp/deform and remap

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1

Dear Lammps Users & Developers
In simple tensile simulation of a crystal with use of “fix deform” command, I want to control the system temperature during deformation.

compute tempdeform all temp/deform
#compute new2d mobile temp/partial 1 1 0
fix fixdeform all deform 1 z erate 1e-5 units box remap x
fix fixnvt all nvt temp 300 300
fix_modify fixnvt temp tempdeform
#fix_modify fixnvt temp new2d

at first I used the “compute new2d mobile temp/partial 1 1 0” command and then find it is better to use “compute tempdeform all temp/deform” (I m not sure).
but during simulation I see the “WARNING: Using compute temp/deform with inconsistent fix deform remap option (…/compute_temp_deform.cpp:76)”.
I want to know is it necesory to use “remap v” in fix deform in my simulation.
please give me any suggestion.
Thanks in advance

2

Dear Lammps Users & Developers
In simple tensile simulation of a crystal with use of "fix deform"
command, I want to control the system temperature during deformation.

compute tempdeform all temp/deform
#compute new2d mobile temp/partial 1 1 0
fix fixdeform all deform 1 z erate 1e-5 units box remap x
fix fixnvt all nvt temp 300 300
fix_modify fixnvt temp tempdeform
#fix_modify fixnvt temp new2d

at first I used the "compute new2d mobile temp/partial 1 1 0" command
and then find it is better to use "compute tempdeform all temp/deform"
(I m not sure).
but during simulation I see the "WARNING: Using compute temp/deform with
inconsistent fix deform remap option (../compute_temp_deform.cpp:76)".
I want to know is it necesory to use "remap v" in fix deform in my
simulation.

That is up to you to decide. Remap v is used as otherwise the atoms will
not move with the deform command, although they may seem to do so in the
visualization module. Manual clearly describes the use of Remap v and Remap
x keywords, you may like to refer to it. Also, there is the tensile
simulation of Al on the website of LAMMPS, a similar one which you are
attempting.

Sagar

please give me any suggestion.

3

Dear Sagar

Thanks for your reply. I did my simulation from tensile simulation of Al on the website, and as I wrote it used the “compute new2d mobile temp/partial 1 1 0” and used remap x.

I studied the manual but it is not clear to me which one of remap x and remap v I should use.

thanks