LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units		real
dimension	3
boundary	p p p
atom_style      atomic

newton		on
timestep	1.0

read_data	methanol.data
  orthogonal box = (0 0 0) to (40.4635 40.4635 40.4635)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  968 atoms

velocity	all create 300.0 16802 dist gaussian

pair_style	table spline 15000

pair_coeff	1 1 lammps_nb_MET-MET.table nb_METMET 12.0
WARNING: 78 of 2500 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)

neigh_modify	delay 0 every 1 check yes one 10000
neighbor	12.0 bin

thermo		500
thermo_style	custom step temp pe etotal press vol

variable STEP equal step
variable TEMP equal temp
## volume from cubic angstroms to cubic nm
variable VOL equal vol/1000.0
## pressure from atm to bar
variable PRESS equal press*1.01325
variable PXX equal pxx*1.01325
variable PYY equal pyy*1.01325
variable PZZ equal pzz*1.01325
variable PXY equal pxy*1.01325
variable PXZ equal pxz*1.01325
variable PYZ equal pyz*1.01325
## energy from kcal/mol to kJ/mol
variable KE equal ke*4.184
variable PE equal pe*4.184
variable UVDW equal evdwl*4.184


#####     SPECIAL COMMANDS FOR FIX_BOCS     #####
#       ID group-ID style_name thermostat T_init T_end T_couple barostat P_start P_end  P_couple pmatch_basis avg_vol     N_sites N_coeffs coeff1      coeff2
fix 	1  all      bocs       temp       300.0  300.0 100.0    cgiso    0.986   0.986  1000.0   analytic     66476.015   968     2        245030.10   8962.20

# Report the modified pressure
thermo_modify 	press 1_press



## Uncomment to save some data from simulation to files
#fix             print_temp all print 500 "${STEP} ${TEMP}" file temp.dat screen no
#fix             print_vol all print 500 "${STEP} ${VOL}" file vol.dat screen no
#fix             print_press all print 500 "${STEP} ${PRESS}" file press.dat screen no
#fix             print_ke all print 500 "${STEP} ${KE}" file kinetic_E.dat screen no
#fix             print_pe all print 500 "${STEP} ${PE}" file potential_E.dat screen no
#fix             print_ve all print 500 "${STEP} ${UVDW}" file vdw_E.dat screen no
#fix             print_press_tens all print 500 "${STEP} ${PXX} ${PYY} ${PZZ} ${PXY} ${PXZ} ${PYZ}" file press_tens.dat screen no
#fix		print_PV_eos all print 500 "${VOL} ${PRESS}" file pv_eos.dat screen no

## Prints a configuration to dump.txt every 500 steps
#dump		1 all custom 500 dump.txt id type x y z fx fy fz

# Write restart files to continue simulations
#restart 10000 state1.restart state2.restart

## Run for this many steps
run_style       verlet
run 10000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 10000, page size: 100000
  master list distance cutoff = 24
  ghost atom cutoff = 24
  binsize = 12, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, 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) = 4.691 | 4.691 | 4.691 Mbytes
Step Temp PotEng TotEng Press Volume 
       0          300    1061.5961    1926.3291      107.006    66250.679 
     500    314.70267    1036.3305    1943.4431    205.83301     65603.85 
    1000    304.99804      1034.15    1913.2896   -79.521176     66268.87 
    1500     305.2621     996.9303     1876.831    -97.93992    67090.442 
    2000    311.29317    1083.9171    1981.2021    119.28085    65589.674 
    2500    305.51905      1051.59    1932.2314   -34.076658    66487.327 
    3000    291.76224     1053.524    1894.5121    45.522865    65879.535 
    3500    297.65795    1017.1028     1875.085    -79.41965     67185.19 
    4000    285.98779    1042.3622    1866.7058    88.549172    66357.051 
    4500       295.35    1071.4505    1922.7801    -16.75965    65378.949 
    5000    293.20958    1009.9943    1855.1543   -270.58058     67555.38 
    5500    292.40422    1085.3901    1928.2287    161.88502    65677.644 
    6000    318.79663    1012.4832    1931.3964   -65.692451     67458.05 
    6500    308.03807    1046.1413    1934.0436    249.70237    66052.045 
    7000    289.33716    1037.9657    1871.9636    47.662734    66782.578 
    7500     297.3092     1032.356    1889.3329   -24.049617     66129.95 
    8000    298.27827     1044.118    1903.8882    -26.61809    66720.381 
    8500    299.52706    1026.7068    1890.0766   -128.14995    67695.559 
    9000    304.67694    1018.2095    1896.4236   -61.360724      65942.4 
    9500    293.81117    1019.2221    1866.1162   -47.726496    66843.848 
   10000     309.9256    1043.5321     1936.875   -103.81403     66222.21 
Loop time of 42.5056 on 1 procs for 10000 steps with 968 atoms

Performance: 20.327 ns/day, 1.181 hours/ns, 235.263 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.972     | 40.972     | 40.972     |   0.0 | 96.39
Neigh   | 0.18576    | 0.18576    | 0.18576    |   0.0 |  0.44
Comm    | 0.71338    | 0.71338    | 0.71338    |   0.0 |  1.68
Output  | 0.00050306 | 0.00050306 | 0.00050306 |   0.0 |  0.00
Modify  | 0.52926    | 0.52926    | 0.52926    |   0.0 |  1.25
Other   |            | 0.1042     |            |       |  0.25

Nlocal:    968 ave 968 max 968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9215 ave 9215 max 9215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    411837 ave 411837 max 411837 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411837
Ave neighs/atom = 425.451
Neighbor list builds = 13
Dangerous builds = 0


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

Total wall time: 0:00:42
