LAMMPS (5 Oct 2016)
units           real
atom_style      full
boundary        p p p
dielectric      1
special_bonds   lj/coul 0.0 0.0 1.0

pair_style      hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000  11.5
bond_style      harmonic
angle_style     harmonic
dihedral_style  harmonic
improper_style  none
kspace_style    pppm 0.001

read_data       data.dreiding
  orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  384 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  3 = max dihedrals/atom
  reading bonds ...
  320 bonds
  reading angles ...
  448 angles
  reading dihedrals ...
  192 dihedrals
  4 = max # of 1-2 neighbors
  3 = max # of 1-3 neighbors
  5 = max # of special neighbors

pair_coeff      1    1    lj/cut/coul/long        0.015200000256300         2.846421344984478
pair_coeff      1    2    lj/cut/coul/long        0.001232882795416         2.846421344984478
pair_coeff      1    3    lj/cut/coul/long        0.038019995160237         3.159705878878677
pair_coeff      1    4    lj/cut/coul/long        0.038139744011598         2.939787518071103
pair_coeff      2    2    lj/cut/coul/long     9.99999974737875e-05         2.846421344984478
pair_coeff      2    3    lj/cut/coul/long        0.003083828758188         3.159705878878677
pair_coeff      2    4    lj/cut/coul/long        0.003093541672406         2.939787518071103
pair_coeff      3    3    lj/cut/coul/long        0.095100000500679         3.472990412772877
pair_coeff      3    4    lj/cut/coul/long        0.095399530150179         3.253072051965302
pair_coeff      4    4    lj/cut/coul/long        0.095700003206730         3.033153691157727
pair_coeff      4    4    hbond/dreiding/lj                         2                         i                0.4000E+01         2.750000000000000                         4
pair_modify     mix arithmetic
neighbor        2.0 multi
neigh_modify    every 2 delay 4 check yes
variable        input index in.ch3oh.box.dreiding
variable        sname index ch3oh.box.dreiding

compute   hb all pair hbond/dreiding/lj
variable    C_hbond equal c_hb[1] #number hbonds
variable    E_hbond equal c_hb[2] #hbond energy
thermo_style 	custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
thermo_modify	line multi format float %14.6f

run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297)
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
  G vector (1/distance) = 0.142073
  grid = 3 3 3
  stencil order = 5
  estimated absolute RMS force accuracy = 0.154715
  estimated relative force accuracy = 0.00046592
  using double precision FFTs
  3d grid and FFT values/proc = 512 27
Neighbor list info ...
  3 neighbor list requests
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13.5
  ghost atom cutoff = 13.5
  binsize = 6.75 -> bins = 3 3 3
Memory usage per processor = 9.19186 Mbytes
---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
TotEng   =     113.723601 KinEng   =       0.000000 Temp     =       0.000000 
PotEng   =     113.723601 E_bond   =       0.535673 E_angle  =       1.281880 
E_dihed  =       1.232497 E_impro  =       0.000000 E_vdwl   =    -125.381324 
E_coul   =     597.219740 E_long   =    -361.164864 v_E_hbond =     -69.322152 
v_C_hbond =     235.000000 Press    =    -328.847347 Volume   =    7447.236335 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 atoms

0.0% CPU use with 1 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
Bond    | 0          | 0          | 0          |   0.0 |  0.00
Kspace  | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

Nlocal:    384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4637 ave 4637 max 4637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    101854 ave 101854 max 101854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  203708 ave 203708 max 203708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 203708
Ave neighs/atom = 530.49
Ave special neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
