#---------------------------------------------------------------------
# 'Crystal Structure and Pair Potentials: A Molecular-Dynamics Study'
#  M. Parrinello, A. Rahman, (1980), PRL, vol 45, no. 14.            
#  
#  Daniel Casimir.
#---------------------------------------------------------------------

units          lj
boundary       p p p
atom_style     atomic
dimension      3 
lattice        fcc 0.96

region         box prism 0.0 5.0 0.0 5.0 0.0 5.0  0.0 0.0 0.0 units lattice
create_box     1   box
mass           1   1.0
create_atoms   1   box

pair_style     lj/cut   2.5
pair_coeff     * *      1.0     1.0

velocity       all create        0.15   497    rot  yes
fix            1   all  npt      aniso  4.0    4.0  1040  temp  0.15 0.15  140   
compute        2   all  rdf      100
fix            3   all  ave/time 50    2       100  c_2   file tmp.rdf   start     20000      mode  vector

thermo_style   custom   step     temp   epair  etotal    press vol  lx  ly   lz
thermo         10 
dump           1        all      atom   100    dump1.lammpstrj   
run            100000