LAMMPS (30 Jun 2012)
# Gay-Berne benchmark
# biaxial ellipsoid mesogens in isotropic phase
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
# NPT, T=2.4, P=8.0

units	      lj
atom_style    ellipsoid

# creation
#lattice	      sc 0.22
#region	      box block 0 32 0 32 0 32
#create_box    1 box
#create_atoms  1 box
#set	      group all quat/random 982381

read_data     data.gb
  orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
  1 by 1 by 1 MPI processor grid
  32768 atoms
  32768 velocities
  32768 ellipsoids

compute	      rot all temp/asphere
group	      spheroid type 1
32768 atoms in group spheroid
variable      dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 32771

velocity      all create 2.4 41787 loop geom

pair_style    gayberne 1.0 3.0 1.0 4.0
pair_coeff    1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2

neighbor      0.8 bin

timestep      0.002
thermo	      20

# equilibration
#fix	      1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
#compute_modify 1_temp extra ${dof}
#run	      100
#write_restart tmp.restart

fix	      1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
run	      100
Memory usage per processor = 26.9944 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          2.4   0.50438568            0    4.1042758    6.7818168    114909.09 
      20    2.7357818   0.26045557            0     4.364003    6.8299368    111715.16 
      40    2.9201296   0.22570735            0     4.605768    7.0767907    109473.23 
      60    2.9820039   0.19733812            0    4.6702075    7.1507065    108393.77 
      80    3.0148529   0.15114819            0    4.6732895    7.1699502    107672.24 
     100    3.0206703   0.10567623            0    4.6365433     7.154345    107184.83 
Loop time of 72.0749 on 1 procs for 100 steps with 32768 atoms

Pair  time (%) = 70.3565 (97.6157)
Neigh time (%) = 0.493162 (0.684236)
Comm  time (%) = 0.132031 (0.183186)
Outpt time (%) = 0.000532866 (0.000739322)
Other time (%) = 1.09272 (1.5161)

Nlocal:    32768 ave 32768 max 32768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    25669 ave 25669 max 25669 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.30433e+06 ave 2.30433e+06 max 2.30433e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2304332
Ave neighs/atom = 70.3226
Neighbor list builds = 6
Dangerous builds = 3
