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echo both
units metal
atom_style full
read_data data.interface
mass 1 22.98977
neigh_modify delay 10 every 1
pair_style eam/fs
pair_coeff * * Na_MendelevM_2014.eam.fs Na
timestep 0.002
thermo 500
neighbor 4. bin
# Define computes
# Global density, no average
compute 1 all entropy/atom 0.25 7.75
# Local density, no average
compute 2 all entropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute 3 all entropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
fix 1 all nph x 1. 1. 10.
fix 2 all temp/csvr 350. 350. 0.1 64582
run 1000
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