first few pieces of pair style python

This commit is contained in:
Axel Kohlmeyer
2017-05-14 18:29:06 -04:00
parent 06c151421c
commit 34cc3946b8
6 changed files with 440 additions and 2 deletions

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# 3d Lennard-Jones melt
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 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
neighbor 0.3 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 50
run 250
write_data melt.data
write_restart melt.restart
clear
read_restart melt.restart
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
fix 1 all nve
thermo 50
run 250
clear
units lj
atom_style atomic
read_data melt.data
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
neighbor 0.3 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 50
run 250