LAMMPS (24 Jul 2017)
  using 1 OpenMP thread(s) per MPI task
# Test of GAP potential for Si system

units		metal
boundary	p p p

atom_style	atomic

read_data	data_gap
  orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  64 atoms

pair_style	quip
pair_coeff	* * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14

neighbor	0.3 bin
neigh_modify	delay 10

fix		1 all nve
thermo		10
timestep	0.001

#dump		1 all custom 10 dump.gap id fx fy fz

run		40
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair quip, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.685 | 2.779 | 3.06 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10412.677            0   -10412.677   -107490.01 
      10    173.98393   -10414.096            0   -10412.679   -91270.969 
      20    417.38493    -10416.08            0   -10412.681   -42816.133 
      30    434.34789   -10416.217            0    -10412.68      2459.83 
      40    423.05899   -10416.124            0   -10412.679    22936.209 
Loop time of 0.837345 on 4 procs for 40 steps with 64 atoms

Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.73144    | 0.79214    | 0.83586    |   4.3 | 94.60
Neigh   | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 |   0.0 |  0.01
Comm    | 0.00085807 | 0.044631   | 0.10532    |  18.0 |  5.33
Output  | 0.00013208 | 0.00013494 | 0.00013733 |   0.0 |  0.02
Modify  | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 |   0.0 |  0.01
Other   |            | 0.0002971  |            |       |  0.04

Nlocal:    16 ave 18 max 14 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    174 ave 182 max 167 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  270 ave 294 max 237 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 1080
Ave neighs/atom = 16.875
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:00
