[lammps-users] strange result

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1

Hello,

I am trying modeled liquid crystal phase transition with Gay-Berne potential.My input files is below.

The result is strange after I ran it.

Results:

Step Temp TotEng Press Volume PotEng KinEng Lx Ly Lz Pxx Pyy Pzz Pxy Pxz Pyz a_temp
0 1.9 4.6993414e+35 -1.8551831e+39 1333.3333 4.6993414e+35 2.842875 14.938016 14.938016 5.9752063 -7.5820483e+35 -7.2867251e+39 1.7219339e+39 -2.1379959e+36 -3.3343877e+35 1.7219215e+39 1.1388583
300 nan nan nan nan 0 nan nan nan nan nan nan nan nan nan nan nan
600 nan nan nan nan 0 nan nan nan nan nan nan nan nan nan nan nan
900 nan nan nan nan 0 nan nan nan nan nan nan nan nan nan nan nan
…
…

input file:

GayBerne ellipsoids liquid crystal

units lj
atom_style ellipsoid
dimension 3
boundary p p p

lattice sc 0.3
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
restart 50000 bulk.restart

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

2

You have a bad initial configuration as the eng is near infinite.

Steve

2009/7/9 ahmet yıldırım <[email protected]...>:

3

Dear steve,

how can I correctly adjust a bad initial configuration?

thanks in advance

10 Temmuz 2009 17:02 tarihinde Steve Plimpton <[email protected]> yazdı:

4

Do a minimize command or run with fix nve/limit or fix viscous.
Acutally minimize won't work with ellipsoids as it doesn't rotate
particles.

Steve

2009/7/10 ahmet yıldırım <[email protected]...>:

5

Dear Steve,

Please, don’t be angry with me
Would you please can you show on the my input file?

10 Temmuz 2009 17:21 tarihinde Steve Plimpton <[email protected]> yazdı:

6

or
how can I adjust without a minimize command or run with fix nve/limit or fix viscous.

10 Temmuz 2009 17:35 tarihinde ahmet yıldırım <ahmedo047@…24…> yazdı: