#package gpu 1 gpuID 1  1    ### Device 1: GeForce GTX 750 Ti, 5 CUs, 2/2 GB, 1.1 GHZ (Mixed Precision)
#package gpu 1 gpuID 0  0    ### Device 0: GeForce GTX 750 Ti, 5 CUs, 1.9/2 GB, 1.1 GHZ (Mixed Precision)

variable        varts  index 0.001  ### default timestep, 0.002 (ps for metal units)
variable        damping index 0.01  ##default damping, 0.01
variable        dragg index  0.5  ##default drag, 0.5

variable        initialvtemp  index 0.01 ### default initial temperature 
variable        targettemp index 83 ##default target temperature, 83 K
variable        var11  index 5000000 ### default step to run for equilibration at targettemp, was 250000

units		metal
atom_style	atomic
dimension       3
#boundary        fs p p  ### was fs p p; was f f f
boundary 	f f f

##### define the name of the input data file here ##########################
read_data 	data.qa
#data.lAr162rCu430.dist0
##### end of define the name of the input data file here ##########################
fix walls all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE


thermo_style	custom step temp etotal pe evdwl press vol lx ly lz xz
thermo_modify	norm yes
thermo	  	100

######### LJ for Ar #######
#pair_style hybrid eam lj/cut 8.3625
#pair_style hybrid eam/alloy lj/cut 8.3625 

pair_style lj/cut 8.3652 #(8.3652=2.5sigma); (6.69=2.0sigma)

#pair_coeff	* * eam /share/apps/mylammps_gnu_5May15/potentials/Cu_u3.eam NULL Cu Cu 
#pair_coeff      * * eam/alloy /share/apps/mylammps_gnu_5May15/potentials/Cu_zhou.eam.alloy NULL Cu
#pair_coeff     * * eam Cu_u3.eam NULL Cu Cu
#pair_coeff     * * eam Cu_smf7.eam NULL Cu Cu
#pair_coeff      * * eam/alloy CuNi.eam.alloy NULL Cu Cu

pair_coeff	1 1 0.0108325  3.345###epsilon, sigma; 
pair_coeff	1 2 0.154    2.84  
pair_coeff      2 2 0.583    2.27 

#pair_coeff      1 3 none

neighbor	0.5 bin ##was 0.5 bin
neigh_modify	every 1 delay 1 check yes 
velocity       all create ${targettemp} 87287 loop geom

timestep ${varts}

######### define your output file name ################
dump        1 all xyz 50000 wetting.xyz
######### define your output file name ################

#group fixedatom type 2
#fix 1 fixedatom setforce 0.0 0.0 0.0
#fix 1 freeze 2 

min_style  cg
minimize 1e-7 1e-7 15000 15000
min_modify line quadratic

fix 11 all nvt temp ${targettemp} ${targettemp} ${damping} drag ${dragg}
run ${var11}
unfix 11

#unfix 1