Dear Sir/Madam,
First, my LAMMPS version is “LAMMPS (7 Aug 2019)”.
Second, I am trying to create a LAMMPS input script called “in.ellipse” that reads the coordinates and other information on ellipsoids from a data file called “initial_coord.dat” using the command (read_data) in the input script “in.ellipse”.
The data file to be read is attached to this email. The input script “in.ellipse” is written below.
However when I run the input script, “in.ellipse”, in the terminal in Linux mint, I obtained the following error message :
“ERROR: Inconsistent ‘ellipsoids’ header value and number of atoms with enabled ellipsoid flags (
src/atom.cpp:759)
Last command: read_data initial_coord.dat add append group big”
The input script “in.ellipse” is the following one:
“”""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""’
units lj
atom_style ellipsoid
dimension 2
boundary s s p
lattice sq 0.15
region box block 0 9000 0 9000 0 500
create_box 1 box
read_data initial_coord.dat add append group big
group big type 1
pair_style gayberne 1.0 2.0 1.0 8.0
pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0
delete_atoms overlap 4 all all
compute 1 all property/atom shapex shapey shapez
compute 2 all property/atom quatw quati quatj quatk
reset_timestep 0
timestep 0.002 # this tells us how long the timestep is
thermo 100
thermo_style custom step temp pe press vol density
dump 1 all custom 10000 lammpstrj.txt.* id type x y &
c_1[1] c_1[2] &
c_2[1] c_2[2] c_2[3] c_2[4]
dump m0 all movie 1000 lammpstrj.mpg type type
fix 1 all nvt/asphere temp 0.3 0.3 0.1
run 10000
unfix 1
undump 1
write_data resultant_conf.dat
write_restart resultant_conf.rest"
“”""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""’
I am sure that the problem is in the attached data file called “initial_coord.dat”. Could you please tell what the problem is ?
Much thanks in advance.
Best regards
Mohammed Alhissi
initial_coord.dat (663 KB)