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new examples and debugging code changes

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This commit is contained in:
Steve Plimpton
2022-06-14 17:29:01 -06:00
parent 34863c6c97
commit a5745d925a
19 changed files with 507 additions and 81 deletions
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9
examples/mdi/in.aimd.engine
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@ -1,16 +1,11 @@
# 3d Lennard-Jones melt - MDI engine script
variable x index 5
variable y index 5
variable z index 5
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
lattice fcc 1.0
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
mass 1 1.0
pair_style lj/cut 2.5