LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# 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
Reading data file ...
  orthogonal box = (2.1957493 2.1957493 2.1957493) to (50.812373 50.812373 50.812373)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  32768 atoms
  reading velocities ...
  32768 velocities
  32768 ellipsoids
  read_data CPU = 0.079 seconds

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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair gayberne, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.99 | 11.99 | 12.00 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          2.4   0.50438568            0    4.1042758    6.7818168    114909.09 
      20    2.7357797   0.26044978            0     4.363994    6.8299173     111715.2 
      40    2.9201268    0.2257049            0    4.6057615    7.0767796    109473.26 
      60    2.9820022   0.19733756            0    4.6702044    7.1507023    108393.79 
      80     3.014852   0.15114765            0    4.6732876    7.1699472    107672.25 
     100    3.0206698     0.105676            0    4.6365424    7.1543436    107184.84 
Loop time of 14.9338 on 4 procs for 100 steps with 32768 atoms

Performance: 1157.109 tau/day, 6.696 timesteps/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.317     | 14.457     | 14.545     |   2.5 | 96.81
Neigh   | 0.080048   | 0.080928   | 0.082009   |   0.3 |  0.54
Comm    | 0.15948    | 0.24734    | 0.38914    |  18.9 |  1.66
Output  | 0.00018859 | 0.00034791 | 0.00082254 |   0.0 |  0.00
Modify  | 0.137      | 0.13804    | 0.13981    |   0.3 |  0.92
Other   |            | 0.01041    |            |       |  0.07

Nlocal:        8192.00 ave        8215 max        8166 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost:        11972.5 ave       11984 max       11959 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:       576083.0 ave      579616 max      572161 min
Histogram: 1 1 0 0 0 0 0 0 0 2

Total # of neighbors = 2304331
Ave neighs/atom = 70.322601
Neighbor list builds = 6
Dangerous builds = 3

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:15
