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 1 by 1 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) = 2.689 | 2.689 | 2.689 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 1.83555 on 1 procs for 40 steps with 64 atoms

Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.8349     | 1.8349     | 1.8349     |   0.0 | 99.96
Neigh   | 0.00022817 | 0.00022817 | 0.00022817 |   0.0 |  0.01
Comm    | 0.00013709 | 0.00013709 | 0.00013709 |   0.0 |  0.01
Output  | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 |   0.0 |  0.01
Modify  | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 |   0.0 |  0.00
Other   |            | 0.0001223  |            |       |  0.01

Nlocal:    64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    303 ave 303 max 303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1080 ave 1080 max 1080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1080
Ave neighs/atom = 16.875
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:01
