LAMMPS (21 Aug 2015-ICMS)
  using 1 OpenMP thread(s) per MPI task

units		real
atom_style	full

read_data	data.spce
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

pair_style	lj/cut/coul/long 12.0 12.0
kspace_style	pppm 1.0e-4

pair_coeff	1 1 0.15535 3.166
pair_coeff	* 2 0.0000 0.0000

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 1.0
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  2 = max # of special neighbors

neighbor        2.0 bin

fix		1 all shake 0.0001 20 0 b 1 a 1
  0 = # of size 2 clusters
  0 = # of size 3 clusters
  0 = # of size 4 clusters
  1500 = # of frozen angles
fix		2 all nvt temp 300.0 300.0 100.0

group		one molecule 1 2
6 atoms in group one

# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords

# compute per atom stress contributions
compute		spa all stress/atom NULL pair
compute		press all pressure NULL pair
# compute stress contributions from one group with all
compute		c1 one stress/tally all
# collect stress contributions from all with all
compute		c2 all stress/tally all
compute		one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
compute		red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
#
variable	spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
variable	press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
variable	one equal (c_one[1]+c_one[2]+c_one[3])/3.0
variable	ref equal (c_one[4]+c_one[5]+c_one[6])/3.0

#velocity	all create 300 432567 dist uniform

timestep	2.0

thermo_style    custom step c_press v_spa v_press v_one v_ref
thermo		10

run 50
PPPM initialization ...
  G vector (1/distance) = 0.218482
  grid = 15 15 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0319435
  estimated relative force accuracy = 9.61968e-05
  using double precision FFTs
  3d grid and FFT values/proc = 8000 3375
WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7 -> bins = 6 6 6
Memory usage per processor = 24.631 Mbytes
Step press spa press one ref 
       0    26497.547    26497.547    26497.547   -2357033.6   -2357033.6 
      10    23665.073    23665.073    23665.073   -2096057.3   -2096057.3 
      20    23338.149    23338.149    23338.149     -2034283     -2034283 
      30      25946.4      25946.4      25946.4     -2002817     -2002817 
      40    27238.349    27238.349    27238.349   -2155411.5   -2155411.5 
      50    27783.092    27783.092    27783.092   -1862190.3   -1862190.3 

Loop time of 4.15609 on 1 procs for 50 steps with 4500 atoms
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2.079 ns/day  11.545 hours/ns  12.031 timesteps/s

MPI task timings breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6444     | 3.6444     | 3.6444     |   0.0 | 87.69
Bond    | 0.0016105  | 0.0016105  | 0.0016105  |   0.0 |  0.04
Kspace  | 0.22345    | 0.22345    | 0.22345    |   0.0 |  5.38
Neigh   | 0.23588    | 0.23588    | 0.23588    |   0.0 |  5.68
Comm    | 0.010035   | 0.010035   | 0.010035   |   0.0 |  0.24
Output  | 0.0084085  | 0.0084085  | 0.0084085  |   0.0 |  0.20
Modify  | 0.029978   | 0.029978   | 0.029978   |   0.0 |  0.72
Other   |            | 0.002368   |            |       |  0.06

Nlocal:    4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21226 ave 21226 max 21226 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.60175e+06 ave 2.60175e+06 max 2.60175e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2601750
Ave neighs/atom = 578.167
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

Total wall time: 0:00:04
