units            metal
atom_style       atomic
boundary         m m m

read_data        pres_multi.input

neighbor         0.5 bin
neigh_modify     delay 1

pair_style sedrebo 0.0 0 0

pair_coeff * * ../../potentials/ch.sedrebo C



compute         atomicEpair all pe/atom pair

#group           boundaryatoms id  <> 1 48
#group           central       id  109

#fix             edge boundaryatoms setforce 0.0 0.0 0.0
#fix             center central     setforce 0.0 0.0 0.0 

#fix             relax all     setforce NULL NULL  0.0

velocity        all create  0.  761341

compute         sigma all stress/atom
compute         p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
variable        p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)



timestep        0.0002
thermo          1
thermo_style    custom step temp pe etotal ke epair press v_p2

thermo_modify   format float %.10f


dump            RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
dump_modify	RDUMP	sort id

#fix 1 all langevin 300 300 0.1  254305
minimize 1.0e-12 1.0e-6 10000 600000
min_style cg
#fix 2 all nve
#run 1000