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 1 by 1 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) = 15.62 | 15.62 | 15.62 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc 
       0    364.27579    4238.8631   -9.6809388    13.391989    0.5846359       24            0            0            0            0 
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
    1000    420.43475    1722.4052   -9.6956123    15.456579    0.5846359       24   0.20879341   0.20713005            0            0 
    2000    302.29516   -547.83641   -22.017674     14.11699   0.73079488       30    0.1742478    0.1678018            0            0 
    3000     316.6934   -1080.2672   -8.2218891    10.069364   0.51155641       21   0.13544917   0.13720634            0            0 
    4000    246.81618   -679.83642   -14.577244     10.29997   0.65771539       27    0.1568939   0.15860229            0            0 
    5000    260.22849   -896.29914   -16.097593    10.859684   0.65771539       27   0.13138744   0.13547049            0            0 
    6000    291.70796     -1521.99   -22.303136    13.622574   0.73079488       30   0.12615476   0.12717694            0            0 
    7000    236.02638   -599.92186   -27.580831    13.367447   0.87695385       36     0.119703   0.12145398            0            0 
    8000    321.45341    688.10577    -10.09204    11.817696    0.5846359       24   0.10917411   0.11032646            0            0 
    9000    502.85382   -302.31056  -0.22330142   0.99927447  0.073079488        3    0.1254105   0.12905828            0            0 
   10000    249.98239    -510.0091   -32.815145    15.399767   0.95003334       39    0.1274504   0.12875623            0            0 
   11000    247.59424   -1129.0274   -25.320205    12.792544   0.80387436       33   0.11739076   0.11916784            0            0 
   12000            0    -20.39554  -0.14872889           -0            0        0    0.1254933   0.12920375            0            0 
   13000    1272.2738   -474.79484  -0.29450485    8.8489483   0.14615898        6   0.13767133   0.14112496            0            0 
   14000    516.54246   -36.296516   -5.0012009    11.291243   0.36539744       15   0.15632744   0.15955377            0            0 
   15000    307.09233    1951.9301   -14.820362    12.815375   0.65771539       27   0.15393544   0.15716192            0            0 
   16000    198.31989   -559.48443   -30.459487    11.231925   0.87695385       36    0.1482565   0.15025652            0            0 
   17000    246.99311    657.85683   -18.579206     11.53442   0.73079488       30   0.14143958   0.14375423            0            0 
   18000    467.13468    167.03738   -1.0945268     5.569759   0.21923846        9   0.13847359   0.14098533            0            0 
   19000    359.54027   -1413.5407   -12.156233    13.217895    0.5846359       24   0.15169146   0.15294205            0            0 
   20000    227.79597   -1204.5652    -23.24144    10.637925   0.73079488       30   0.14917199   0.15022946            0            0 
Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms

Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5352     | 2.5352     | 2.5352     |   0.0 | 12.58
Bond    | 0.026112   | 0.026112   | 0.026112   |   0.0 |  0.13
Kspace  | 0.25       | 0.25       | 0.25       |   0.0 |  1.24
Neigh   | 0.10364    | 0.10364    | 0.10364    |   0.0 |  0.51
Comm    | 0.22907    | 0.22907    | 0.22907    |   0.0 |  1.14
Output  | 0.0013065  | 0.0013065  | 0.0013065  |   0.0 |  0.01
Modify  | 16.957     | 16.957     | 16.957     |   0.0 | 84.14
Other   |            | 0.05061    |            |       |  0.25

Nlocal:    30 ave 30 max 30 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2310 ave 2310 max 2310 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7736 ave 7736 max 7736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7736
Ave neighs/atom = 257.867
Ave special neighs/atom = 2
Neighbor list builds = 20349
Dangerous builds = 0

Total wall time: 0:00:20
