M-type Boundaries in Restart Files

Hi everyone,

I’m running a simulation where the top of the box is m-type, not allowed to drop below 50 units. However, when I write to restart file and attempt to read it in my restart script, The minimum condition of 50 units is no longer respected. Is this functionality intentional or desirable? I thought the system would still respect that condition and not shrink-wrap below 50 units.

Thanks,
Aaron

Hi everyone,

I'm running a simulation where the top of the box is m-type, not allowed to
drop below 50 units. However, when I write to restart file and attempt to
read it in my restart script, The minimum condition of 50 units is no longer
respected. Is this functionality intentional or desirable? I thought the
system would still respect that condition and not shrink-wrap below 50
units.

i don't understand what you are describing here. can you provide a set
of simple test inputs that demonstrate what your concern is and point
out in the corresponding output, where things are not behaving the way
you expect.

thanks,
     axel.

Sure. Here are two simple input files, one that specifies the system to have m type boundaries with some space above the particles, and another that restarts the restart file generated by the first input file.

in.m-boundary

Test of m-type boundary after being read by restarts

units lj
atom_style atomic
boundary p p fm

lattice sc 1.0
region box block 0 10 0 10 0 50
create_box 1 box

region atoms block INF INF INF INF 0.5 1.5
create_atoms 1 region atoms

mass * 1.0
pair_style lj/cut 2.5
pair_coeff * * 1 1

velocity all create 4 1486389098

thermo_style custom step temp vol
thermo 100

fix wall all wall/reflect zlo EDGE
fix 1 all nve

run 1000

write_restart m-boundary.restart

Output From in.m-boundary

Step Temp Zhi

0 4 50

100 4.0733373 50

200 3.9434457 50

300 3.7818166 50

400 3.7140996 50

500 3.6829851 50

600 3.6558966 50

700 3.6337623 50

800 3.5999233 50

900 3.5694772 50

1000 3.5517427 50

in.m-boundary-restart

Read the restart

read_restart m-boundary.restart

thermo_style custom step zhi
thermo 100

fix wall all wall/reflect zlo EDGE
fix 1 all nve

run 1000

Output

Step Zhi

1000 31.912824

1100 35.013551

1200 38.114278

1300 41.215005

1400 44.315732

1500 47.416459

1600 50.517186

1700 53.617913

1800 56.71864

1900 59.819367

2000 62.920094

Thanks for the example. There’s some missing info needed in

the restart file to persist the “m” boundaires. I’ll add it and

post a patch.

Steve

Sounds good, thanks for looking into it.

Hope you guys have a good July 4th Holiday, well deserved!
Aaron