# Initialization
units 		real
dimension 	3
processors 	* * *
boundary 	p p p
atom_style 	charge
atom_modify	map array
read_data       NAS.dat

velocity 	all create 300.0 5812775 dist gaussian
timestep        1 # fs

# potential

pair_style      reax/c NULL checkqeq no
pair_coeff      * * ffieldFA.reax Al Si Na O

fix             10 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

neighbor        2.0 bin
neigh_modify    every 1 delay 0 check yes

# outputs
thermo          100
thermo_style    custom step temp pe ke etotal press vol density

# initial minimisation
minimize        1.0e-10 1.0e-10 100000 100000


# equilibration nvt ensemble
dump            2 all custom 100 NASequi.lammpstrj id type x y z
fix             1 all nvt temp 300 300 100.0
# instrumentation and output
variable        s1 equal "time"
variable        s2 equal "lx"
variable        s3 equal "ly"
variable        s4 equal "lz"
variable        s5 equal "vol"
variable        s6 equal "press"
variable        s7 equal "pe"
variable        s8 equal "ke"
variable        s9 equal "etotal"
variable        s10 equal "temp"
fix             writer all print 250 "${s1} ${s2} ${s3} ${s4} ${s5} ${s6} ${s7} ${s8} ${s9} ${s10}" file NAS_eq.txt screen no
run             100000
undump          2
unfix           1
unfix           writer


# heating 10K/ps
dump            2 all custom 100 NASheating.lammpstrj id type x y z
fix             1 all npt temp 300 4000 100.0 iso 0 0 1000
run             370000
undump          2
unfix           1

# cooling 10K/ps
dump            2 all custom 100 NAScooling.lammpstrj id type x y z
fix             1 all npt temp 4000 300 100.0 iso 0 0 1000
run             370000
undump          2
unfix           1

# relax
dump            2 all custom 100 NASnpt.lammpstrj id type x y z
fix             1 all npt temp 300 300 100 iso 0 0 1000
run             200000
undump          2
unfix           1

# statistical average
dump            2 all custom 100 NASnvt.lammpstrj id type x y z
fix             1 all nvt temp 300 300 100
run             300000
unfix           1
undump          2
unfix           10

write_restart   NAS.rest
write_data      NAS300K.dat