ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add harmonic/cut to python example folder. small tweaks to docs and examples

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-03-18 17:58:30 -04:00
parent 6c6a6b7c64
commit a7fce6dc39
18 changed files with 1354 additions and 213 deletions
Download Patch File Download Diff File Expand all files Collapse all files

58
examples/python/in.pair_python_melt
View File

@ -1,26 +1,26 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
velocity all create 3.0 87287
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
write_data melt.data
write_restart melt.restart
@ -29,30 +29,30 @@ clear
read_restart melt.restart
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
clear
units lj
atom_style atomic
units lj
atom_style atomic
read_data melt.data
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
shell rm melt.data melt.restart