# 2d friction simulation

#dimension	3
boundary	p p f

atom_style	full	
units		metal
neighbor	0.5 bin
processors	1 1 1
log newq.log

#get coords from dat file

read_data	qhexHfullH.dat

# Airebo potential

pair_style	airebo 3.0 1 1 1200
pair_coeff	* * CH2.airebo C H C H C C

# define groups

group	        tip type 1 2 
group		sam type 3 4
group		therm type 5
group		rigid type 6
group		rigidtip id <= 288
group		thrmtip id <> 289 496
group		freetip id <> 497 1200

velocity        therm create 298 1765 units box
velocity	tip set NULL 0.01 NULL units box

# fixes

#fix	free all nve
fix	tipmove rigidtip tipload 100 0.1
fix	tipth thrmtip beref 298 0.4
fix	tipmv thrmtip nve
fix	tipia freetip nve
fix	samfr sam nve
fix     thtm therm beref 298 0.4
fix	thfr therm nve
#fix	sfree sam nve/limit 0.001
fix	avgcf all ave/atom 1 2000 2000 x y z cfx cfy cfz
fix	refl all wall/reflect zhi

# computes

compute		tipT tip temp/com
compute		samT sam temp
compute		thermT therm temp

#fix	        conf sam ave/atom 1 1 1 c_grpf[1] c_grpf[2] c_grpf[3]
	
# Run

variable	tload equal "fcm(tip,z)*1.6022"
timestep	0.00025
thermo_style	custom step temp c_thermT v_tload pe etotal  
thermo		1
thermo_modify   flush yes lost ignore

restart 40000 newtest_*.restart

dump		vels all custom 2000 newq.dump tag type x y z vx vy vz
dump		force all custom 2000 newq.force tag type fx fy fz cfx cfy cfz
dump		avg all custom 2000 newq.avg tag type f_avgcf[1] f_avgcf[2] f_avgcf[3] f_avgcf[4] f_avgcf[5] f_avgcf[6]

run		400