LAMMPS (22 Aug 2018)
# 3d Lennard-Jones Monte Carlo server script

variable        mode index file

if "${mode} == file" then   "message server mc file tmp.couple" elif "${mode} == zmq"   "message server mc zmq *:5555"
message server mc file tmp.couple
variable	x index 5
variable	y index 5
variable	z index 5

units		lj
atom_style	atomic
atom_modify     map yes

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 $x 0 $y 0 $z
region		box block 0 5 0 $y 0 $z
region		box block 0 5 0 5 0 $z
region		box block 0 5 0 5 0 5
create_box	1 box
Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  Time spent = 0.000592947 secs
mass		1 1.0

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

velocity	all create 1.44 87287 loop geom

fix             1 all nve

thermo          50

server          mc
run 0
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, 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) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6176881   -5.0221006 
Loop time of 3.8147e-06 on 4 procs for 0 steps with 500 atoms

59.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.815e-06  |            |       |100.00

Nlocal:    125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    1099 ave 1099 max 1099 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    4875 ave 4875 max 4875 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 19500
Ave neighs/atom = 39
Neighbor list builds = 0
Dangerous builds not checked
run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7723127            0   -4.6166327    -5.015531 
Loop time of 3.03984e-06 on 4 procs for 0 steps with 500 atoms

106.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.04e-06   |            |       |100.00

Nlocal:    125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    1099 ave 1099 max 1099 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    4875.25 ave 4885 max 4866 min
Histogram: 1 0 0 0 2 0 0 0 0 1

Total # of neighbors = 19501
Ave neighs/atom = 39.002
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7723127            0   -4.6166327    -5.015531 
      50   0.70210225   -5.6759068            0   -4.6248598   0.59609192 
     100   0.75891559   -5.7611234            0   -4.6250267   0.20841608 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     100   0.75891559   -5.7609392            0   -4.6248426   0.20981291 
Loop time of 3.75509e-06 on 4 procs for 0 steps with 500 atoms

113.2% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.755e-06  |            |       |100.00

Nlocal:    125 ave 126 max 124 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    1085.25 ave 1089 max 1079 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs:    4690.25 ave 4996 max 4401 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 18761
Ave neighs/atom = 37.522
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     100   0.75891559   -5.7609392            0   -4.6248426   0.20981291 
     150   0.75437991   -5.7558622            0   -4.6265555   0.20681722 
     200   0.73111257   -5.7193748            0   -4.6248993   0.35230715 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     200   0.73111257   -5.7143906            0   -4.6199151   0.37126023 
Loop time of 2.563e-06 on 4 procs for 0 steps with 500 atoms

117.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.563e-06  |            |       |100.00

Nlocal:    125 ave 126 max 123 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:    1068.5 ave 1076 max 1063 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    4674.75 ave 4938 max 4419 min
Histogram: 1 0 0 0 1 1 0 0 0 1

Total # of neighbors = 18699
Ave neighs/atom = 37.398
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     200   0.73111257   -5.7193748            0   -4.6248993   0.35230715 
     250   0.73873144   -5.7312505            0   -4.6253696   0.33061033 
     300   0.76392796   -5.7719207            0   -4.6283206   0.18197874 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     300   0.76392796   -5.7725589            0   -4.6289588   0.17994628 
Loop time of 3.99351e-06 on 4 procs for 0 steps with 500 atoms

93.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.994e-06  |            |       |100.00

Nlocal:    125 ave 128 max 121 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost:    1069 ave 1080 max 1055 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    4672 ave 4803 max 4600 min
Histogram: 2 0 0 1 0 0 0 0 0 1

Total # of neighbors = 18688
Ave neighs/atom = 37.376
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     300   0.76392796   -5.7725589            0   -4.6289588   0.17994628 
     350   0.71953041   -5.7041632            0   -4.6270261   0.44866153 
     400    0.7319047   -5.7216051            0   -4.6259438   0.46321355 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     400    0.7319047   -5.7158168            0   -4.6201554   0.49192039 
Loop time of 3.57628e-06 on 4 procs for 0 steps with 500 atoms

111.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.576e-06  |            |       |100.00

Nlocal:    125 ave 132 max 118 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:    1057.5 ave 1068 max 1049 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs:    4685.75 ave 5045 max 4229 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 18743
Ave neighs/atom = 37.486
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.619 | 2.619 | 2.619 Mbytes
Step Temp E_pair E_mol TotEng Press 
     400    0.7319047   -5.7216051            0   -4.6259438   0.46321355 
     450   0.74503154   -5.7405318            0   -4.6252196   0.33211879 
     500   0.70570501   -5.6824439            0   -4.6260035   0.62020788 
Total wall time: 0:00:02
