LAMMPS (17 Mar 2017)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  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

# gcmc

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

# 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 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]

# 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
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 
       0            0            0            0           -0            0        0            0            0            0            0            0            0 
    1000    2.4038954    2.1735585   -2.7041368    3.5476844        0.496       62  0.064790036   0.06313096    0.1081294      0.54304    1.4513524 -0.025479219 
    2000    2.0461168    1.1913842   -2.9880181    3.0212194        0.512       64  0.067416408  0.066335853   0.11306166      0.52736    1.3274665  0.034690004 
    3000    1.7930436    1.3788681   -3.2212667    2.6505861        0.552       69  0.067733191  0.066877836    0.1133516       0.5344    1.3834744 0.0070582537 
    4000     1.981449    1.2541054   -2.8222868    2.9217977        0.472       59  0.068546991  0.067856412   0.11442807      0.52504    1.3815629  0.043309657 
    5000    2.0946818    1.0701629   -3.5213291    3.0977688        0.568       71   0.06813743  0.067567891   0.11342906      0.53824    1.4049567 -0.0054539777 
    6000    1.9793484   0.68224187    -3.410211    2.9247088        0.536       67  0.067797628  0.067420108   0.11295333       0.5384     1.401683 -0.0066894359 
    7000    2.1885798    1.6745012    -3.185499    3.2345922        0.544       68  0.068630201  0.068261832   0.11403705       0.5244     1.449239  0.045987399 
    8000    2.2175324    1.5897263    -3.078898    3.2759002        0.528       66  0.068180395  0.067899629   0.11332691      0.53928    1.5488388  -0.01075766 
    9000    1.8610779    1.0396231    -2.923262    2.7465908        0.496       62  0.068346453  0.068028117    0.1134132      0.52912    1.4352871  0.027082544 
   10000    2.1079271    1.1746643   -2.9112062    3.1091925         0.48       60  0.068352878  0.068054948   0.11335434       0.5316    1.4462327  0.018503094 
Loop time of 13.05 on 1 procs for 10000 steps with 60 atoms

Performance: 331035.016 tau/day, 766.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.37239    | 0.37239    | 0.37239    |   0.0 |  2.85
Neigh   | 0.94764    | 0.94764    | 0.94764    |   0.0 |  7.26
Comm    | 0.092473   | 0.092473   | 0.092473   |   0.0 |  0.71
Output  | 0.00023365 | 0.00023365 | 0.00023365 |   0.0 |  0.00
Modify  | 11.627     | 11.627     | 11.627     |   0.0 | 89.09
Other   |            | 0.01054    |            |       |  0.08

Nlocal:    60 ave 60 max 60 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    663 ave 663 max 663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2133 ave 2133 max 2133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2133
Ave neighs/atom = 35.55
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:13
