clear

units metal

atom_style charge

read_data 2.txt

mass 1 26.981

mass 2 15.9994
mass 3 58.6934


pair_style hybrid eam/fs buck/coul/long 8
pair_coeff * * eam/fs NiAlH_jea.eam.fs Ni Al NULL
#pair_coeff 1 1 buck/coul/long 0.0 1.0 0.0

pair_coeff 3 3 buck/coul/long 22764.3 0.149 27.88

pair_coeff 1 3 buck/coul/long 1012.6 0.3118 0.0
pair_coeff 2 3 buck/coul/long 754.92 0.3250 0.0
#pair_coeff 3 3 eam Ni_u3.eam
kspace_style ewald 1.0e-4

region cl sphere 56 56 135 8 units box

region surlo block 30 80 30 80 100 105 units box

group surlo region surlo
region surl1 block 30 80 30 80 105 112 units box

group surl1 region surl1
region surhi block 30 80 30 80 112 122 units box

group surhi region surhi
#amade sazi
fix 0 all nve

fix 1 surlo setforce 0.0 0.0 0.0

fix 2 all temp/rescale 1 0 300 0.02 1
dump myDump1 all xyz 100 dumpx1.xyz


thermo_style custom step temp pe etotal press epair vol

thermo 1



run 100
unfix 2
fix 3 surl1 temp/rescale 1 300 300 5 1
dump myDump2 all xyz 100 dumpx2.xyz
thermo 1
run 100
#tamam