Error: Invalid atom type in fix pour mol command <../fix_pour.cpp:128>

Hi users,

I am using fix pour command to model spheres packing. The spheres’ radius are generated by another tool. The radius distributions is a log-normal. Such distribution is required for my model. The input script of lammps is as follows:

atom_style sphere
boundary p p fm
newton off
comm_modify vel yes
molecule object myspheres.txt offset 0 1 1 1 1

region reg block -15 15 -15 15 0 30 units box
create_box 1 reg

neighbor 0.2 bin
neigh_modify delay 0

pair_style gran/hooke/history 20000.0 NULL 50.0 NULL 0.5 0
pair_coeff * *

timestep 0.001

fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
fix zlower all wall/gran 20000.0 NULL 50.0 NULL 0.5 0 & zplane 0.0 200.0

region slab block -15 15 -15 15 15 30 units box
fix ins1 all pour 100 1 12345 region slab mol object

dump 1 all custom 100 dump.lmp type id x y z radius
dump_modify 1 sort id
run 50000

Here is the content of myspheres.txt:

Spheres to packing
100 atoms

Types

1 1
2 1

Coords

1 0.0095902275246026 24.5652700457714 24.82079383
2 9.9876375164933 24.7819395373257 16.48936355

Diameters

1 6.803891299
2 6.394385685

I got an error: Invalid atom type in fix pour mol command <…/fix_pour.cpp:128>. What happened here? Also, if I don’t provide the coordinates of spheres, can lammps do the pouring? Thanks!

Andrew

Hi users,

I got an error: Invalid atom type in fix pour mol command
<../fix_pour.cpp:128>. What happened here?

​most likely something is wrong in the parts of your molecule file, that
you didn't show.​

Also, if I don't provide the coordinates of spheres, can lammps do the
pouring?

you cannot have a molecule template without a (relative) geometry.

Hi,

The molecule file only includes the types, coordinates, and diameters of spheres:

Spheres to packing
100 atoms

Types

1 1
2 1

Coords

1 0.0095902275246026 24.5652700457714 24.82079383
2 9.9876375164933 24.7819395373257 16.48936355

Diameters

1 6.803891299
2 6.394385685

this is a completely useless response as it does not provide anything new in addition to what you already provided.

please see the “10 commandments” for posting to the mailing list: http://lammps.sandia.gov/guidelines.html
to avoid exhausting the patience and goodwill of people responding.

axel.

Sorry about that.

Please see the attachments which are input script and molecule file. Really appreciate. Thanks.

in.pack (799 Bytes)

myspheres.txt (7.1 KB)