in.pairentropy

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 pentropy/atom 0.25 7.75
# Local density, no average
compute         2 all pentropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute         3 all pentropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute         4 all pentropy/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             100000