in.nwcompress001.txt

## Input-Script: in.nwcompress.txt
###############################
#Step 1: Initialization
units metal
atom_style atomic
boundary p p p

read_data compressMeData001.txt

pair_style eam
pair_coeff * * Au_u3.eam

###############################
## Change ID for different NWs
###############################
group bottom id 0:250
group top id 2830:3080
group 3 subtract all bottom top

###########Chun Look Here #################
variable force equal fcm(top,z)
fix 4 top ave/time 5 10 100 v_force file outputforce.txt
# similar: fix ave/spatial, store/fore
###########################################


# log output definitions
thermo_style custom step press temp pe ke etotal
thermo 500
#thermo_modify flush no

dump 2 all xyz 200 dump.*.xyz
dump_modify 2 pad 7
dump_modify 2 flush yes

#### do I need to add 'velocity'?

variable Nstep loop 10   # reapet 5 times of compression.
label looplable
# -0.05
displace_atoms top move 0 0 -0.09 units box   # compress 0.05 Anstrom at each compression step
#displace_atoms bottom move 0 0 0.09 units box   # compress 0.05 Anstrom at each compression step
fix 1 3 nvt temp 300.0 300.0 1.0
run 2000
next Nstep
jump in.nwcompress001.txt looplable