echo 		            screen
#--------------------- Input data ----------------------        
variable 	            T_min           		equal 0.5   
variable 	            T_xlink         		equal 353.0   
variable 	            T_room          		equal 296.0   
variable 	            P               		equal 1.0 

variable                Nsteps_diffusion	   	equal 8e6
variable		Nsteps_npt			equal 6e6


variable                Nevery          		equal 100                   # use every $Nevery timestep for averaging 
variable                Nrepeat         		equal 10                    # use $Nrepeat timesteps for averaging (with 'distance' of $Nevery)
variable                NoutputFile     		equal ${Nevery}*${Nrepeat}
variable                NoutputThermo   		equal 1000
variable                NoutputDump     		equal 1e3
		
variable 	            dt              		equal 1.0
variable 	            dt_half         		equal 0.5
variable 	            dt_quarter      		equal 0.25
variable		    dt_min			equal 0.1
variable 	            Tdamp           		equal 100*${dt}      
variable 	            Pdamp           		equal 2500*${dt}
variable 	            Tdamp_half      		equal 10*${dt_half}      
variable 	            Pdamp_half      		equal 100*${dt_half}
variable 	            Tdamp_quarter   		equal 10*${dt_quarter}      
variable 	            Pdamp_quarter   		equal 100*${dt_quarter}
variable 		Nvisc 				equal 5        # Nevery for viscosity (fix ordern: sample data at (Nvisc*2))
variable 		Ncond 				equal 5        # Nevery for Tconductivity (fix ordern: sample data at (Ncond*2))
variable 		Ndiff 				equal 1000     # Nevery for diffusivity (fix ordern: sample data at (Ndiff))
variable 		Nwrite 				equal 1000   # Nwrite for transport properties (fix ordern: write every (Nwrit))

variable 		Nrdfe 				equal 100      # Nevery for RDF (fix ave/time)
variable 		Nrdfw 				equal 100     # Nwrite for RDF (compute rdf/ext: write every (Nrdfw*Nrdfe))
variable 		binnum 				equal 2000    # Number of bins for RDF

#--------------------- Initialization ----------------------
#package			kokkos neigh full neigh/qeq full newton on comm no
units		            real
dimension	            3
atom_style              full
atom_modify				map array
boundary	            p p p
atom_modify 			sort 0 0.0
read_data	            start.data
pair_style 	            reax/c lmp_control safezone 1.5 mincap 500 minhbonds 1000     
pair_coeff * * ffield_reaxx_2_chon C C O N H O H

neighbor                1.0 bin
neigh_modify            every 1 delay 0 check yes


group					water type 6 7
fix						reax all qeq/reax 15 0.0 10.0 1e-5 reax/c

thermo_style 			custom step time temp press pe ke emol fmax fnorm ndanger dt
thermo 					1
thermo_modify			flush yes


min_style				quickmin
timestep				0.0005

minimize 1e-6 1e-4 100000 100000

write_data after_minimization


fix 1 all neb 1.0 parallel ideal perp 1.0

neb 0.0 0.01 10000 10000 50 final state_1.data