Box dimensions in shrink wrapped conditon

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1

I have created a simulation box using the following command :

region box prism 0.0 19.0356 0.0 16.4853132 0.0 12.99 -9.5178 0.0 0.0 units box

And Boundary conditions are p p s , shrink wrapped in z direction.

Now when I observe the box dimensions using thermo_style command . I get the dimensions at zeroth time step as :

lx =19.0356 ly=16.485313 lz=12.498978

lx and ly are accurate but lz has changed. I am wondering how lz is changed

However log.lammps states ‘’ Created triclinic box = (0 0 0) to (19.0356 16.4853 12.99) with tilt (-9.5178 0 0)’’

Thanks

Nikhil

2

I have created a simulation box using the following command :

region box prism 0.0 19.0356 0.0 16.4853132 0.0 12.99 -9.5178 0.0 0.0 units
box

And Boundary conditions are p p s , shrink wrapped in z direction.

Now when I observe the box dimensions using thermo_style command . I get the
dimensions at zeroth time step as :
lx =19.0356 ly=16.485313 lz=12.498978

lx and ly are accurate but lz has changed. I am wondering how lz is changed

this is because you *requested* shrink wrap boundaries. you get what
you asked for.

However log.lammps states '' Created triclinic box = (0 0 0) to (19.0356
16.4853 12.99) with tilt (-9.5178 0 0)''

which is correct as well. that is how you requested LAMMPS to create your box.

axel.