I receive an error when using displace_atoms rotate

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1

Hi,

I have been trying to use the relatively new LAMMPs rotate feature, and know that I have installed a recent (compatible) version- lammps/24Apr13.

When I attempt to run the script below, I get the error:

displace_atoms topg rotate 10 20 10 0 0 0 15.795 units lattice
ERROR: Zero length rotation vector with displace_atoms (displace_atoms.cpp:225)

INPUT SCRIPT (BELOW)

units metal
dimension 3
boundary p p p
atom_style atomic

lattice fcc 4.05
region whole block 0 20 0 40 0 20
create_box 2 whole

#----Define Top Grain
region top block INF INF 20 40 INF INF
create_atoms 1 region top
group topg region top
#------ Rotate Top Grain
displace_atoms topg rotate 10 20 10 0 0 0 15.795 units lattice

pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al Al

compute csym all centro/atom fcc
compute pe all pe/atom

thermo 50
thermo_style custom step lx ly lz etotal pe temp

shell mkdir Dump
shell cd Dump
dump 1 all cfg 500 dump_GBIndent_*.cfg id type xs ys zs c_csym c_pe fx fy fz

minimize 1.0e-25 1.0e-15 99999 999999

fix

echo both

Does anyone know why my prescribed rotation angle, 15.795 degrees, is being read as a “zero length vector”?

With regards,

2

Hi,

I have been trying to use the relatively new LAMMPs rotate feature, and know
that I have installed a recent (compatible) version- lammps/24Apr13.

When I attempt to run the script below, I get the error:

displace_atoms topg rotate 10 20 10 0 0 0 15.795 units lattice
ERROR: Zero length rotation vector with displace_atoms
(displace_atoms.cpp:225)

yes, and deservedly so.

[...]

Does anyone know why my prescribed rotation angle, 15.795 degrees, is being
read as a "zero length vector"?

it isn't. it is an angle and not a vector. *however*, the vector that
signifies your rotation _axis_ is given as 0 0 0, which *is* of length
zero and thus has no direction and thus you cannot rotate around,
hence the correct error message.

axel.