[lammps-users] liquid crystal input file

Hi,

I want to to simulate the phase transitions of a specific liquid crystal. What are deficiencies in the my input file?

Thanks

GayBerne ellipsoids liquid crystal

units lj

atom_style ellipsoid

dimension 3

boundary p p p

lattice sc 1.008

region AllCell block -5 5 -5 5 -2 2

create_box 1 AllCell

create_atoms 1 box

group AllCell type 1

set group AllCell quat 0 0 1 0

set group AllCell quat/random 18238

mass 1 1.0

shape 1 1 1 4.4

compute a_temp AllCell temp/asphere

velocity AllCell create 1.9 6668 loop local

pair_style gayberne 1.0 1.0 1.0 5.5

pair_coeff 1 1 2 1 1 1 0.05 1 1 0.05 5.5

neighbor 0.3 bin

thermo_style custom step temp press pe ke vol lx ly lz pxx pyy pzz pxy pxz pyz c_a_temp

thermo 300

timestep 0.002

dump 1 AllCell custom 300 dump.ellipse.gayberne &

id type x y z quatw quati quatj quatk

fix npt AllCell npt/asphere 1.9 1.9 100 xyz 2 2 1000

run 100000

2009/7/1 ahmet yıldırım <[email protected]…24…>

Hi,

I want to to simulate the phase transitions of a specific liquid crystal. What are deficiencies in the my input file?

Hi, Ahmet:

As was mentioned yesterday, you need to provide more information in order to get useful help back from the list. For example, are you getting error messages, or does it run but you’re unsatisfied with the results? If the latter, what’s wrong with the results?

–AEI

When I run the Gayberne I have the following result.

[email protected]…1371…:~/Masaüstü/lammps/examples/GB-test$ ./lmp_debian<in.ellipse.gayberne
LAMMPS (9 Jan 2009)
Lattice spacing in x,y,z = 0.997347 0.997347 0.997347
Created orthogonal box = (-4.98674 -4.98674 -1.99469) to (4.98674 4.98674 1.99469)
1 by 1 by 1 processor grid
Created 400 atoms
400 atoms in group AllCell
Setting atom values …
400 settings made for quat
Setting atom values …
400 settings made for quat/random
ERROR: Invalid keyword in dump custom command
[email protected]…1330…:~/Masaüstü/lammps/examples/GB-test$

1 Temmuz 2009 19:25 tarihinde Ahmed E. Ismail <[email protected]…24…> yazdı:

Setting atom values ...
  400 settings made for quat/random
ERROR: Invalid keyword in dump custom command
[email protected]:~/Masaüstü/lammps/examples/GB-test$

well, lammps already tells you what is wrong:
your "dump custom" command is not correct.

compare it to the documentation, correct it and you will be fine.

cheers,
   axel.