LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
# rho ~ 0.5
# p ~ 1.5
# mu_ex ~ 0.0
# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8

# variables modifiable using -var command line switch

variable        mu index -1.25
variable        temp index 2.0
variable	disp index 1.0
variable        lbox index 5.0

# global model settings

units           lj
atom_style      atomic
pair_style      lj/cut 3.0
pair_modify	tail no # turn of to avoid triggering full_energy

# box

region		box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 5.0 0 ${lbox}
region		box block 0 5.0 0 5.0 0 5.0
create_box	1 box
Created orthogonal box = (0 0 0) to (5 5 5)
  1 by 1 by 1 MPI processor grid

# lj parameters

pair_coeff	* * 1.0 1.0
mass		* 1.0

# we recommend setting up a dedicated group for gcmc

group		gcmcgroup type 1
0 atoms in group gcmcgroup

# gcmc

fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0

# atom count

variable 	type1 atom "type==1"
group 		type1 dynamic gcmcgroup var type1
dynamic group type1 defined
variable        n1 equal count(type1)

# averaging

variable	rho equal density
variable	p equal press
variable	nugget equal 1.0e-8
variable        lambda equal 1.0
variable     	muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+1e-08)
fix 		ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable	rhoav equal f_ave[1]
variable	pav equal f_ave[2]
variable	muexav equal f_ave[3]
variable	n1av equal f_ave[4]

# output

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08)
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify  thermo_temp dynamic yes
thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo          1000

# run

run             10000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 4 4 4
  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) = 0.433 | 0.433 | 0.433 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av 
       0            0            0            0           -0            0        0            0            0            0            0            0            0            0 
    1000    2.0603874    2.9024736   -3.2576986    3.0482443        0.584       73  0.069266074  0.066959582   0.11158434      0.53624    1.3978532 0.0014407586        64.19 
    2000    2.1586837    1.5581387   -2.8420766    3.1857993        0.496       62  0.068487803  0.067570935    0.1126652      0.53128    1.3713694  0.020274019        63.41 
    3000    2.4664064   0.65471138   -3.3428236    3.6435549        0.528       66  0.068182273  0.067547792   0.11226502      0.53472    1.3892234 0.0070204504        63.68 
    4000    1.8880496    1.4802782   -2.7846019     2.785647        0.488       61  0.068250075  0.067843541   0.11299989      0.52744     1.299496  0.033918563         63.1 
    5000    2.0578649    1.3204331   -3.5571862    3.0433213        0.568       71  0.067858571  0.067732262   0.11271981       0.5364    1.4237505 0.00065741209           64 
    6000    2.3627973   0.97064566   -3.1107668    3.4879388        0.504       63  0.067846204   0.06757018   0.11272207       0.5332    1.3945131  0.014216594         63.7 
    7000    1.6629817   0.98138972   -2.7780297    2.4514644        0.464       58  0.067451389  0.067269791   0.11263692      0.53688    1.4207486 -0.0012887793        63.82 
    8000    2.2135488    2.0878792   -3.0471089    3.2707661        0.536       67  0.067926473  0.067738312    0.1135594      0.52736    1.4348314  0.034380623        62.43 
    9000    1.8904287   0.52639383   -3.3548657    2.7920177         0.52       65   0.06818197  0.068003094   0.11356319      0.53072    1.4528143  0.021683615        63.23 
   10000    2.2353281   0.73275312   -3.2197702    3.3006016        0.512       64  0.068465059  0.068208485   0.11414748      0.52712    1.4143492   0.03497858        62.44 
Loop time of 27.8547 on 1 procs for 10000 steps with 64 atoms

Performance: 155090.656 tau/day, 359.006 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.43892    | 0.43892    | 0.43892    |   0.0 |  1.58
Neigh   | 1.278      | 1.278      | 1.278      |   0.0 |  4.59
Comm    | 0.24105    | 0.24105    | 0.24105    |   0.0 |  0.87
Output  | 0.00032067 | 0.00032067 | 0.00032067 |   0.0 |  0.00
Modify  | 25.88      | 25.88      | 25.88      |   0.0 | 92.91
Other   |            | 0.01693    |            |       |  0.06

Nlocal:    64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    714 ave 714 max 714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2423 ave 2423 max 2423 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2423
Ave neighs/atom = 37.8594
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:27
