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update MDI LAMMPS-on-LAMMPS examples

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Axel Kohlmeyer
2023-03-14 12:00:20 -04:00
parent d8d1235773
commit 04dfda9952
17 changed files with 215 additions and 204 deletions
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20
examples/mdi/in.sequence.python
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@ -1,18 +1,18 @@
# MDI engine script to process a series of evaulate, run, minimize commands
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 1 0 1 0 1
create_box 1 box
mass 1 1.0
lattice fcc 0.8442
region box block 0 1 0 1 0 1
create_box 1 box
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve