I set a code in an input script for simulating a collision system.
Its running appears errors as follows.
Created 512 atoms
128 atoms in group rl
128 atoms in group ru
128 atoms in group lower
128 atoms in group upper
1 atoms in group lower2
ERROR: Attempting to rescale a 0.0 temperature (velocity.cpp:637)
This is a 484 box, which is fallen into four layers, i.e. four groups, in the y direction.
And group lower2 is an atom in group lower.
The other setting is the following.
compute n1 lower2 temp
fix 3 lower2 temp/rescale 10 30.0 30.0 5.0 1.0
fix_modify 3 temp n1
velocity lower2 create 30 546766 temp n1
velocity lower2 set 0.0 50.0 0.0
Why is the above error?
I don’t know if there are some problems in the above setting?
I set a code in an input script for simulating a collision system.
Its running appears errors as follows.
Created 512 atoms
128 atoms in group rl
128 atoms in group ru
128 atoms in group lower
128 atoms in group upper
1 atoms in group lower2
ERROR: Attempting to rescale a 0.0 temperature (velocity.cpp:637)
This is a 4*8*4 box, which is fallen into four layers, i.e. four groups, in
the y direction.
And group lower2 is an atom in group lower.
The other setting is the following.
compute n1 lower2 temp
fix 3 lower2 temp/rescale 10 30.0 30.0 5.0 1.0
fix_modify 3 temp n1
velocity lower2 create 30 546766 temp n1
velocity lower2 set 0.0 50.0 0.0
Why is the above error?
I don't know if there are some problems in the above setting?
i don't know either, since the error seems to
happen before the segment of your input that
you quote. you either have to debug it yourself,
ask somebody that can read minds, or post
a complete inputs, if you want help. apparently
some command that you use is trying to change
the temperature through rescaling for a set of
atoms that have no kinetic energy set for them.
i personally consider temperature rescaling
as a very bad and rather unphysical way to
manipulate the kinetic energy of a system.
As the error says you can't rescale a temperature
that is 0.0. This is because the calculated
factor to rescale to a finite temperature is
target/current which is thus infinite.
This is probably happening b/c you haven't
set the initial velocity of the atoms, so their
current temperature is 0.0.