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 <ahmedo047@…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.
ahmedo@…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
ahmedo@…1330…:~/Masaüstü/lammps/examples/GB-test$
1 Temmuz 2009 19:25 tarihinde Ahmed E. Ismail <aeismail@…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.