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