LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script

variable        mode index file

if "${mode} == file" then   "message client md file tmp.couple" elif "${mode} == zmq"   "message client md zmq localhost:5555" elif "${mode} == mpione"   "message client md mpi/one" elif "${mode} == mpitwo"   "message client md mpi/two tmp.couple"
message client md mpi/two tmp.couple

variable	x index 5
variable	y index 5
variable	z index 5

units		lj
atom_style	atomic
atom_modify     sort 0 0.0 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 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  Time spent = 0.000667095 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
# same with NPT
#fix             1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0

fix             2 all client/md
fix_modify      2 energy yes

thermo          10
run             50
Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44            0            0   -4.6176881   -5.0221006 
      10    1.1347688            0            0   -4.6166043   -2.6072847 
      20     0.628166            0            0     -4.62213    1.0186262 
      30   0.73767593            0            0   -4.6254647   0.49629637 
      40   0.69517962            0            0   -4.6253506   0.69303877 
      50   0.70150496            0            0   -4.6259832   0.59551518 
Loop time of 0.0190214 on 2 procs for 50 steps with 500 atoms

Performance: 1135563.588 tau/day, 2628.619 timesteps/s
58.5% CPU use with 2 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   | 1.9073e-06 | 2.861e-06  | 3.8147e-06 |   0.0 |  0.02
Comm    | 0.00017238 | 0.00017989 | 0.0001874  |   0.0 |  0.95
Output  | 0.00012803 | 0.00015497 | 0.00018191 |   0.0 |  0.81
Modify  | 0.018065   | 0.018181   | 0.018297   |   0.1 | 95.58
Other   |            | 0.0005029  |            |       |  2.64

Nlocal:    250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:01