replicate 5 4 4
potential    nep.txt
velocity     300
time_step    0.5

minimize fire 1.0e-5 10000 1

ensemble    nve
#time_step   0
dump_xyz    -1 0 1 relaxed.xyz
run         1

dump_xyz -1 1 10000 properties.xyz mass velocity 

ensemble     nvt_bdp 300 300 100
dump_thermo   10  
run       300000

ensemble     nvt_bdp 300.1 300.1 100

#ensemble nve
dump_thermo   100000 

dump_xyz -1 1 150000 gkrun.xyz mass velocity 
compute_hac 10 10000 10
run 80000000