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 1 by 1 MPI processor grid
create_atoms	1 box
Created 500 atoms
  Time spent = 0.000649929 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) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6176881   -5.0221006 
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms

93.2% CPU use with 1 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   |            | 2.146e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    19500 ave 19500 max 19500 min
Histogram: 1 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) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7723127            0   -4.6166327    -5.015531 
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms

93.2% CPU use with 1 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   |            | 2.146e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    19501 ave 19501 max 19501 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7723127            0   -4.6166327    -5.015531 
      50   0.70239211   -5.6763152            0   -4.6248342   0.59544428 
     100    0.7565013    -5.757431            0   -4.6249485   0.21982657 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     100    0.7565013   -5.7565768            0   -4.6240944   0.22436405 
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms

157.3% CPU use with 1 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   |            | 1.907e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1939 ave 1939 max 1939 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    18757 ave 18757 max 18757 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18757
Ave neighs/atom = 37.514
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     100    0.7565013    -5.757431            0   -4.6249485   0.21982657 
     150   0.76110797   -5.7664315            0   -4.6270529   0.16005254 
     200   0.73505651   -5.7266069            0   -4.6262273   0.34189744 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     200   0.73505651   -5.7181381            0   -4.6177585   0.37629943 
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms

139.8% CPU use with 1 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   |            | 2.146e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1899 ave 1899 max 1899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    18699 ave 18699 max 18699 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     200   0.73505651   -5.7266069            0   -4.6262273   0.34189744 
     250   0.73052476   -5.7206316            0    -4.627036   0.39287516 
     300   0.76300831   -5.7675007            0   -4.6252773   0.16312925 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     300   0.76300831    -5.768304            0   -4.6260806   0.15954325 
Loop time of 2.14577e-06 on 1 procs for 0 steps with 500 atoms

139.8% CPU use with 1 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   |            | 2.146e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1903 ave 1903 max 1903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    18715 ave 18715 max 18715 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18715
Ave neighs/atom = 37.43
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     300   0.76300831    -5.768304            0   -4.6260806   0.15954325 
     350   0.72993309   -5.7193261            0   -4.6266162    0.3358374 
     400   0.72469448    -5.713463            0   -4.6285954   0.44859547 
run 0
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     400   0.72469448   -5.7077332            0   -4.6228655   0.47669832 
Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 atoms

157.3% CPU use with 1 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   |            | 1.907e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1899 ave 1899 max 1899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    18683 ave 18683 max 18683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18683
Ave neighs/atom = 37.366
Neighbor list builds = 0
Dangerous builds not checked
Per MPI rank memory allocation (min/avg/max) = 2.658 | 2.658 | 2.658 Mbytes
Step Temp E_pair E_mol TotEng Press 
     400   0.72469448    -5.713463            0   -4.6285954   0.44859547 
     450   0.75305735   -5.7518283            0   -4.6245015   0.34658587 
     500   0.73092571   -5.7206337            0   -4.6264379   0.43715809 
Total wall time: 0:00:02
