read_data	${fname}
read_data	PE_cl1002.dat
  orthogonal box = (0 0 0) to (158.5 158.5 100)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  100 atoms
  scanning bonds ...
  1 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  scanning dihedrals ...
  1 = max dihedrals/atom
  reading bonds ...
  99 bonds
  reading angles ...
  98 angles
  reading dihedrals ...
  97 dihedrals
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of 1-4 neighbors
  6 = max # of special neighbors
  special bonds CPU = 0.026551 secs
  read_data CPU = 0.0504868 secs

# Dreiding potential information
neighbor	2 bin
neigh_modify	every 10 one 10000
bond_style      harmonic
bond_coeff	1 350 1.53
angle_style     harmonic
angle_coeff	1 60 109.5
dihedral_style	multi/harmonic
dihedral_coeff	1 1.73 -4.49 0.776 6.99 0.0
pair_style      lj/cut 5.0
pair_coeff 	1 2 0.112 4.01 10.5

compute csym all centro/atom fcc
compute peratom all pe/atom



#####################################################
# Equilibration (Langevin dynamics at 5000 K)

velocity 	all create 5000.0 1231
fix		1 all nve/limit 0.05
fix		2 all langevin 5000.0 5000.0 10.0 904297
thermo_style	custom step temp
thermo          10000
timestep	1
run		1000000
ERROR: All pair coeffs are not set (../pair.cpp:233)
Last command: run		1000000