[lammps-users] displace_box command problem

Hi

I am trying to do a small volumetric deformation of my simulation box using displace_box command. My system is well-equilibrated. The program runs but it ends without creating any dump file or without showing the final values in the log file. I ran the simulation on single as well as on multiple processors but the result is the same. I have attached my code in italics below:

#Input file for doing tension test with volumetric strains

units real
dimension 3
boundary p p p

atom_style molecular

neighbor 6.0 bin
neigh_modify every 1 delay 0 check yes page 1000000 one 17928

echo screen

#OPLS potentials

bond_style harmonic
angle_style harmonic
dihedral_style opls

pair_style lj/cut/opt 10.0
pair_modify mix arithmetic

read_data DataFile_54percent_NPT300K_forModulusCalc.xyz

dump EPON-DETDA all custom 10 EPONDETDA_tension_volumetric_54XL.xyz tag mol type x y z

#tension for volumetric strain

displace_box all x scale 1.0005 y scale 1.0005 z scale 1.0005 remap x units box

The output that the program is showing is as follows:

#OPLS potentials

bond_style harmonic
angle_style harmonic
dihedral_style opls

pair_style lj/cut/opt 10.0
pair_modify mix arithmetic

read_data DataFile_54percent_NPT300K_forModulusCalc.xyz
Scanning data file …
3 = max bonds/atom
6 = max angles/atom
9 = max dihedrals/atom
Reading data file …
orthogonal box = (-31.5 -31.5 -31.5) to (31.5 31.5 31.5)
1 by 1 by 1 processor grid
17928 atoms
19224 bonds
28774 angles
39359 dihedrals
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
16 = max # of 1-4 neighbors
18 = max # of special neighbors

dump EPON-DETDA all custom 10 EPONDETDA_tension_volumetric_54XL.xyz tag mol type x y z

#tension for volumetric strain

displace_box all x scale 1.0005 y scale 1.0005 z scale 1.0005 remap x units box
System init for displace_box …
Displacing box …

[1] Done /local/wecn-linux/apps/lammps-21May08/src/lmp_g++_poems_meam -log …

But my dump file and log files are empty. Please help.

Thanks
Ananyo.

The displace_box command is not a "run". It just does
what it says it will do, in one step. Like setting velocities
or using the "set" command.

If you want something to dump out, you need to do
a run, even a run 0 would create a dump file.

Steve