LAMMPS (6 Jul 2017)
  using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model
# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
# mixtures containing alkanes, carbon dioxide and
# nitrogen AIChE J., 47,1676-1682 (2001)].

# variables available on command line

variable        mu index -8.1
variable	disp index 0.5
variable        temp index 338.0
variable        lbox index 10.0
variable        spacing index 5.0

# global model settings

units           real
atom_style      full
boundary        p p p
pair_style      lj/cut/coul/long  14
pair_modify     mix arithmetic tail yes
kspace_style    ewald 0.0001
bond_style      harmonic
angle_style     harmonic

# box, start molecules on simple cubic lattice

lattice 	sc ${spacing}
lattice 	sc 5.0
Lattice spacing in x,y,z = 5 5 5
region          box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
region          box block 0 10.0 0 ${lbox} 0 ${lbox} units box
region          box block 0 10.0 0 10.0 0 ${lbox} units box
region          box block 0 10.0 0 10.0 0 10.0 units box
create_box      2 box                                       bond/types 1                                angle/types 1                               extra/bond/per/atom 2                       extra/angle/per/atom 1                      extra/special/per/atom 2
Created orthogonal box = (0 0 0) to (10 10 10)
  1 by 2 by 2 MPI processor grid
molecule        co2mol CO2.txt
Read molecule co2mol:
  3 atoms with 2 types
  2 bonds with 1 types
  1 angles with 1 types
  0 dihedrals with 0 types
  0 impropers with 0 types
create_atoms   	0 box mol co2mol 464563 units box
Created 24 atoms

# rigid CO2 TraPPE model

pair_coeff      1   1  0.053649   2.8
pair_coeff      2   2  0.156973   3.05
bond_coeff      1       0       1.16
angle_coeff     1       0       180

# masses

mass 1 12.0107
mass 2 15.9994

# MD settings

group           co2 type 1 2
24 atoms in group co2
neighbor        2.0 bin
neigh_modify    every 1 delay 10 check yes
velocity       	all create ${temp} 54654
velocity       	all create 338.0 54654
timestep        1.0

# rigid constraints with thermostat

fix             myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol
fix             myrigidnvt all rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol
fix             myrigidnvt all rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol
8 rigid bodies with 24 atoms
  1.16 = max distance from body owner to body atom
fix_modify	myrigidnvt dynamic/dof no

# gcmc

variable        tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix             mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix             mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix             mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix             mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix             mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt

# output

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable	racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify  thermo_temp dynamic/dof yes
thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
thermo          1000

# run

run             20000
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
  G vector (1/distance) = 0.164636
  estimated absolute RMS force accuracy = 0.0332064
  estimated relative force accuracy = 0.0001
  KSpace vectors: actual max1d max3d = 16 2 62
                  kxmax kymax kzmax  = 2 2 2
WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 16
  ghost atom cutoff = 16
  binsize = 8, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc 
       0    386.52184    23582.465   -3.2433417    14.209828    0.5846359       24            0            0            0            0 
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
    1000    335.66829   -3.7743052   -4.6268612    7.3374649   0.36539744       15   0.20601899   0.20787963            0            0 
    2000    459.73529    238.91592  -0.42937831    5.4815343   0.21923846        9   0.30392058   0.30105616            0            0 
    3000    255.47773   -479.67802   -36.850434    15.738299   0.95003334       39   0.22220744    0.2197582            0            0 
    4000    182.70803   -1059.2262   -43.044833    12.163134    1.0231128       42   0.16781689   0.16716177            0            0 
    5000    234.00907   -1821.0444    -46.04795    15.578317    1.0231128       42   0.13498091   0.13704201            0            0 
    6000    163.42759   -774.67294   -49.686261    11.691518    1.0961923       45   0.11401677   0.11296973            0            0 
    7000    171.64616   -355.23516   -49.323434     12.27947    1.0961923       45  0.098302308  0.098552065            0            0 
    8000    251.29791   -905.47863   -37.841209    15.480807   0.95003334       39  0.086856972   0.08638658            0            0 
    9000    143.69498   -849.95393   -49.073188    10.279858    1.0961923       45  0.078261061  0.077955243            0            0 
   10000    239.35727   -1158.1879   -43.562047    15.934355    1.0231128       42  0.070789792  0.070807529            0            0 
   11000    169.51213   -1574.7885   -51.125228    12.126803    1.0961923       45  0.065008734   0.06498871            0            0 
   12000    181.39739    160.11631   -46.850937    12.977068    1.0961923       45  0.059648717  0.059514803            0            0 
   13000    164.14601   -1107.7629   -50.726722    11.742914    1.0961923       45  0.055207333  0.055097701            0            0 
   14000    287.26285    418.51463   -41.664766    19.123497    1.0231128       42  0.051346789  0.051222285            0            0 
   15000    256.94593   -532.36615   -41.651618    17.105257    1.0231128       42  0.047870301  0.047861685            0            0 
   16000    166.92132    151.15933   -39.957018     11.11219    1.0231128       42  0.045205599  0.045042211            0            0 
   17000    163.22452   -1299.8119   -42.677558    10.866089    1.0231128       42  0.043122086  0.042993687            0            0 
   18000    158.01154    475.77329   -48.803162    11.304057    1.0961923       45  0.041016683  0.040647229            0            0 
   19000    138.49297   -1585.1508   -47.517099    9.9077098    1.0961923       45  0.038929287  0.038436764            0            0 
   20000    173.84439   -1362.6301   -53.002743    12.436731    1.0961923       45  0.036973919  0.036523816            0            0 
Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms

Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1546     | 1.6687     | 2.1338     |  29.5 |  5.24
Bond    | 0.019769   | 0.020369   | 0.02132    |   0.4 |  0.06
Kspace  | 0.53392    | 0.99911    | 1.5116     |  37.8 |  3.14
Neigh   | 0.06737    | 0.067842   | 0.068412   |   0.2 |  0.21
Comm    | 1.9408     | 1.9582     | 1.9733     |   1.1 |  6.15
Output  | 0.0019503  | 0.0020472  | 0.0022476  |   0.3 |  0.01
Modify  | 26.974     | 26.99      | 27.001     |   0.2 | 84.77
Other   |            | 0.1322     |            |       |  0.42

Nlocal:    11.25 ave 14 max 8 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost:    2639.75 ave 2656 max 2617 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    4320 ave 5824 max 2201 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 17280
Ave neighs/atom = 384
Ave special neighs/atom = 2
Neighbor list builds = 20394
Dangerous builds = 0

Total wall time: 0:00:31
