# bulk melting of aluminium
package omp 4
################ setting up box  ######################

units metal
atom_style full
boundary p p p
lattice fcc 4.032

region box block 0 20 0 20 0 20 units box
create_box 1 box
create_atoms 1 box
mass 1 26.981539



velocity all create 300.0 4928459 mom yes rot yes dist gaussian 


###############defien the Varibles#################

variable		t equal 0.001
variable		t_int equal 300
variable		t_fin equal 1500
variable		t_demp equal "100* v_t"
variable		p_demp equal "1000* v_t"



########potential################

pair_style kim KIMvirial Glue_Ercolessi_Adams_Al__MO_324507536345_001
pair_coeff * * Al 

##########TIMESTEP AND COMPUTE############

timestep 		0.001
compute 		pe all pe
compute 		ke all ke
compute 		Al_msd all msd
variable		mass_g equal mass(all)/6.022e23
variable		vol_cm3 equal vol*1.0e-24
variable		density equal v_mass_g/v_vol_cm3
variable  		peatom equal pe/atoms
variable        vmsd equal c_Al_msd[4]
variable  		vstep equal step
variable 		vtemp equal temp
variable 		vpress equal press



###### print the MSD DENSIty and PEATOM in file##############

run 0
print " # vstep vtemp press  density peatom "  file stage1/stage1_0.1_1.txt 
fix prop all print 100 "${vstep} ${vtemp} ${vpress} ${density} ${peatom} " append stage1/stage1_0.1_1.txt screen no


########therom and Dump ##############################
reset_timestep 0

thermo			100
thermo_style 	custom	step temp pe ke press pxx  pyy pzz c_Al_msd[4]  v_density v_peatom atoms lz
dump 			1 all custom 5000 stage1/stage1.dump id type x y z vx vy vz


##########FIX the ensemble and file gneration##########


log stage1/log.int_equi
fix 5 all npt temp ${t_int} ${t_int} ${t_demp} iso 0.0 0.0 ${p_demp} 
run 50000
unfix 5

log stage1/log.heat
fix 7 all npt temp ${t_int} ${t_fin} ${t_demp} iso 0.0 0.0 ${p_demp}
run 120000
unfix 7

log stage1/log.heat_equi
fix 9 all npt temp ${t_fin} ${t_fin} ${t_demp} iso 0.0 0.0 ${p_demp}
run 50000
unfix 9


########### restart file ####################################

write_restart restart.stage1


########  END ##########################