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in.minNW001.txt
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in.minNW001.txt
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# Input-Script: in.minNW.txt
###############################
#Step 1: Initialization
units metal
atom_style atomic
boundary p p p
read_data data2min001.txt
#read_data dataTest2.txt
pair_style eam
pair_coeff * * Au_u3.eam
# log output definitions
thermo_style custom step press temp pe ke etotal
thermo 100
#thermo_modify flush no
dump 2 all xyz 1 dump.*.xyz
dump_modify 2 pad 7
dump_modify 2 flush yes
# Energy minimization
min_style cg
minimize 1.0e-8 1.0e-8 10000 10000
#run 10000
#fix 1 all nvt temp 300.0 300.0 1.0
#minimize 1.0e-8 1.0e-8 10000 10000
compute peg all pe
fix 2 all ave/time 5 10 100 c_peg file potential.txt