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Re: [lammps-users] ERROR: Cannot use fix deform on a shrink-wrapped boundary
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Re: [lammps-users] ERROR: Cannot use fix deform on a shrink-wrapped boundary


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 20 May 2018 17:02:47 -0400



On Sun, May 20, 2018 at 4:31 PM, reza 516171 <reza516171@...1125.....> wrote:
Dear all

I'm new at LAMMPS, writing a buckling script. it has the error:
"
ERROR: Cannot use fix deform on a shrink-wrapped boundary (../fix_deform.cpp:231)
Last command: fix 3 Middle deform 1 x erate ${srate} units box remap x
"
I don't know what it's mean and how could I fix it. So I would be thankful if you help me.

​you are telling LAMMPS that you want to simulate a system, where the box size is atomatically adjusted by LAMMPS according to the extent of atoms, but at the same time you want to hold that dimension at a given length prescribed by​ fix deform. those are conflicting requests and LAMMPS is telling you that. you have to make up your mind of what it is that you want to do and make it more consistent.

axel.

 

the script is:

# BN-Nano ribbon buckling Simulation
# Initialization
dimension      3
boundary       s s s
units          metal
atom_style     atomic
read_data      data.txt
group All type 1 2
region Left block -2 10 INF INF INF INF units box
group Left region Left
region Right block 90 102 INF INF INF INF units box
group Right region Right
group Middle subtract All Left Right
group Boundary union Left Right

# Settings
variable L equal 100
velocity all create 300 734723 dist gaussian mom yes rot yes
pair_style tersoff
pair_coeff * * BNC.tersoff N B
neighbor               2.0 nsq                     
fix relax all nvt temp 300 300 0.01

# Run Equilibiration
thermo 50
timestep 0.001
run 500
unfix relax

# Run a Simulation
reset_timestep 0
fix 1 Middle nvt temp 300 300 0.01
fix 2 Boundary nve
variable srate equal -1.0e-3
fix 3 Middle deform 1 x erate ${srate} units box remap x
timestep 0.001
thermo 50

thermo_style custom step temp ke pe etotal
dump 1 all xyz 100 dump.xyz
run 10000


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.