log.4May2017.g++.edip-SiC.4

LAMMPS (4 May 2017)
  using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system

units		metal
boundary	p p p

atom_style	atomic

read_data	data.SiC
  orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  128 atoms

pair_style	edip/multi
pair_coeff	* * SiC.edip Si C
Reading potential file SiC.edip with DATE: 2017-05-16

mass 1 28.085
mass 2 12.001

neighbor	1.0 bin
neigh_modify	delay 1

fix		1 all nve
thermo		10
timestep	0.001

#dump		1 all atom 50 dump.meam

#dump		2 all image 10 image.*.jpg element element #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3 element Si C

#dump		3 all movie 10 movie.mpg element element #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3 element Si C

run		100
Neighbor list info ...
  update every 1 steps, delay 1 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.94159
  ghost atom cutoff = 3.94159
  binsize = 1.97079, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair edip/multi, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.686 | 2.686 | 2.686 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -563.61621            0   -563.61621   -726147.34 
      10    4224.3601   -633.24829            0   -563.90103   -312355.55 
      20    4528.5661   -638.15183            0   -563.81071   -20091.291 
      30    4817.3654   -642.92111            0   -563.83905     106625.5 
      40    4619.4324    -639.6884            0   -563.85562    107180.42 
      50    4783.0025   -642.26961            0   -563.75166    75134.335 
      60     4525.145   -638.06177            0   -563.77681    71591.713 
      70    4685.2578   -640.72377            0    -563.8104    63956.042 
      80    4621.8393   -639.75912            0   -563.88682    18177.383 
      90    4834.7702   -643.34582            0   -563.97805    15282.823 
     100    4424.0589   -636.60208            0   -563.97656    47963.501 
Loop time of 0.020755 on 4 procs for 100 steps with 128 atoms

Performance: 416.285 ns/day, 0.058 hours/ns, 4818.118 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.011816   | 0.013825   | 0.016871   |   1.6 | 66.61
Neigh   | 0.00061321 | 0.00066817 | 0.00074816 |   0.0 |  3.22
Comm    | 0.0023363  | 0.0054012  | 0.0075014  |   2.7 | 26.02
Output  | 0.00020909 | 0.00022268 | 0.00025558 |   0.0 |  1.07
Modify  | 8.3208e-05 | 9.346e-05  | 0.00010395 |   0.0 |  0.45
Other   |            | 0.0005446  |            |       |  2.62

Nlocal:    32 ave 36 max 25 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:    262.75 ave 273 max 255 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  594 ave 687 max 453 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 2376
Ave neighs/atom = 18.5625
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:00