# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000330925 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.806   -13298.806       -13440       -13440       273.15       273.15    66430.129    66430.129    2270.2352    2270.2352 
    1000   -13121.366   -13121.366   -13269.616   -13269.616    286.79888    286.79888     68621.03     68621.03    330.97228    330.97228 
Loop time of 33.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.596 ns/day, 9.245 hours/ns, 30.047 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.269     | 32.269     | 32.269     |   0.0 | 96.96
Neigh   | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.36
Comm    | 0.13019    | 0.13019    | 0.13019    |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.63275    | 0.63275    | 0.63275    |   0.0 |  1.90
Other   |            | 0.1295     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  433274 ave 433274 max 433274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 433274
Ave neighs/atom = 108.319
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13121.366   -13121.366   -13269.616   -13269.616    286.79888    286.79888     68621.03     68621.03    330.97228    330.97228 
    2000   -13136.254   -13136.254   -13274.973   -13274.973    268.36068    268.36068    68564.506    68564.506    237.44571    237.44571 
Loop time of 39.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.949 hours/ns, 25.369 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.291     | 38.291     | 38.291     |   0.0 | 97.14
Neigh   | 0.33098    | 0.33098    | 0.33098    |   0.0 |  0.84
Comm    | 0.19108    | 0.19108    | 0.19108    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58525    | 0.58525    | 0.58525    |   0.0 |  1.48
Other   |            | 0.01935    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434392 ave 434392 max 434392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434392
Ave neighs/atom = 108.598
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13136.254   -13136.254   -13274.973   -13274.973    268.36068    268.36068    68564.506    68564.506    237.44571    237.44571 
    3000   -13135.555   -13135.555   -13277.062   -13277.062    273.75364    273.75364    68480.552    68480.552    824.24538    824.24538 
Loop time of 38.5673 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.713 hours/ns, 25.929 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.203     | 37.203     | 37.203     |   0.0 | 96.46
Neigh   | 0.27217    | 0.27217    | 0.27217    |   0.0 |  0.71
Comm    | 0.21993    | 0.21993    | 0.21993    |   0.0 |  0.57
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.7625     | 0.7625     | 0.7625     |   0.0 |  1.98
Other   |            | 0.1097     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434354 ave 434354 max 434354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434354
Ave neighs/atom = 108.588
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13135.555   -13135.555   -13277.062   -13277.062    273.75364    273.75364    68480.552    68480.552    824.24538    824.24538 
    4000    -13133.92    -13133.92   -13275.792   -13275.792    274.46189    274.46189    68623.449    68623.449   -299.89572   -299.89572 
Loop time of 39.1176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.91      | 37.91      | 37.91      |   0.0 | 96.91
Neigh   | 0.20465    | 0.20465    | 0.20465    |   0.0 |  0.52
Comm    | 0.13023    | 0.13023    | 0.13023    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.67247    | 0.67247    | 0.67247    |   0.0 |  1.72
Other   |            | 0.1997     |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434664 ave 434664 max 434664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434664
Ave neighs/atom = 108.666
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13133.92    -13133.92   -13275.792   -13275.792    274.46189    274.46189    68623.449    68623.449   -299.89572   -299.89572 
    5000   -13131.893   -13131.893   -13276.008   -13276.008    278.79959    278.79959     68607.67     68607.67   -119.54407   -119.54407 
Loop time of 35.5256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.432 ns/day, 9.868 hours/ns, 28.149 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.612     | 34.612     | 34.612     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15898    | 0.15898    | 0.15898    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67489    | 0.67489    | 0.67489    |   0.0 |  1.90
Other   |            | 0.07998    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434626 ave 434626 max 434626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434626
Ave neighs/atom = 108.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.563003118559, Press = -220.043357970263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13131.893   -13131.893   -13276.008   -13276.008    278.79959    278.79959     68607.67     68607.67   -119.54407   -119.54407 
    6000   -13137.595   -13137.595   -13276.232   -13276.232    268.20298    268.20298    68631.548    68631.548   -693.90484   -693.90484 
Loop time of 35.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.845 hours/ns, 28.214 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.678     | 34.678     | 34.678     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038573   | 0.038573   | 0.038573   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.64672    | 0.64672    | 0.64672    |   0.0 |  1.82
Other   |            | 0.07972    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434920 ave 434920 max 434920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434920
Ave neighs/atom = 108.73
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.454588818286, Press = -39.7801787346255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13137.595   -13137.595   -13276.232   -13276.232    268.20298    268.20298    68631.548    68631.548   -693.90484   -693.90484 
    7000   -13134.591   -13134.591   -13274.424   -13274.424    270.51636    270.51636    68519.654    68519.654    901.27563    901.27563 
Loop time of 35.1996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.778 hours/ns, 28.409 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.283     | 34.283     | 34.283     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24878    | 0.24878    | 0.24878    |   0.0 |  0.71
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.64785    | 0.64785    | 0.64785    |   0.0 |  1.84
Other   |            | 0.01978    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434340 ave 434340 max 434340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434340
Ave neighs/atom = 108.585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.075022323909, Press = -2.48397220856817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13134.591   -13134.591   -13274.424   -13274.424    270.51636    270.51636    68519.654    68519.654    901.27563    901.27563 
    8000    -13133.19    -13133.19   -13273.287   -13273.287    271.02541    271.02541    68739.077    68739.077   -999.90802   -999.90802 
Loop time of 38.2337 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.620 hours/ns, 26.155 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.961     | 36.961     | 36.961     |   0.0 | 96.67
Neigh   | 0.44333    | 0.44333    | 0.44333    |   0.0 |  1.16
Comm    | 0.17212    | 0.17212    | 0.17212    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.60781    | 0.60781    | 0.60781    |   0.0 |  1.59
Other   |            | 0.04925    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435600 ave 435600 max 435600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435600
Ave neighs/atom = 108.9
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.220556412072, Press = -7.19342547650148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13133.19    -13133.19   -13273.287   -13273.287    271.02541    271.02541    68739.077    68739.077   -999.90802   -999.90802 
    9000   -13132.337   -13132.337   -13271.822   -13271.822    269.84451    269.84451    68700.768    68700.768   -708.82214   -708.82214 
Loop time of 38.2332 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.620 hours/ns, 26.155 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.141     | 37.141     | 37.141     |   0.0 | 97.14
Neigh   | 0.19583    | 0.19583    | 0.19583    |   0.0 |  0.51
Comm    | 0.09981    | 0.09981    | 0.09981    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.70664    | 0.70664    | 0.70664    |   0.0 |  1.85
Other   |            | 0.08947    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  437378 ave 437378 max 437378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437378
Ave neighs/atom = 109.344
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.929468004555, Press = 0.321603957833954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13132.337   -13132.337   -13271.822   -13271.822    269.84451    269.84451    68700.768    68700.768   -708.82214   -708.82214 
   10000   -13135.793   -13135.793   -13274.939   -13274.939    269.18715    269.18715    68539.948    68539.948    167.04715    167.04715 
Loop time of 37.9929 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.274 ns/day, 10.554 hours/ns, 26.321 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.702     | 36.702     | 36.702     |   0.0 | 96.60
Neigh   | 0.36922    | 0.36922    | 0.36922    |   0.0 |  0.97
Comm    | 0.1908     | 0.1908     | 0.1908     |   0.0 |  0.50
Output  | 0.021309   | 0.021309   | 0.021309   |   0.0 |  0.06
Modify  | 0.59989    | 0.59989    | 0.59989    |   0.0 |  1.58
Other   |            | 0.1094     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434514 ave 434514 max 434514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434514
Ave neighs/atom = 108.629
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.191661646877, Press = -7.43203962604667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13135.793   -13135.793   -13274.939   -13274.939    269.18715    269.18715    68539.948    68539.948    167.04715    167.04715 
   11000   -13136.026   -13136.026    -13278.16    -13278.16      274.969      274.969    68594.218    68594.218   -589.68852   -589.68852 
Loop time of 38.3246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.646 hours/ns, 26.093 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37         | 37         | 37         |   0.0 | 96.54
Neigh   | 0.42739    | 0.42739    | 0.42739    |   0.0 |  1.12
Comm    | 0.15077    | 0.15077    | 0.15077    |   0.0 |  0.39
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.63726    | 0.63726    | 0.63726    |   0.0 |  1.66
Other   |            | 0.1093     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435708 ave 435708 max 435708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435708
Ave neighs/atom = 108.927
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.269632036714, Press = -1.02558207595069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13136.026   -13136.026    -13278.16    -13278.16      274.969      274.969    68594.218    68594.218   -589.68852   -589.68852 
   12000    -13138.83    -13138.83    -13280.02    -13280.02    273.14181    273.14181     68483.91     68483.91    162.04521    162.04521 
Loop time of 38.7782 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.772 hours/ns, 25.788 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.68      | 37.68      | 37.68      |   0.0 | 97.17
Neigh   | 0.3733     | 0.3733     | 0.3733     |   0.0 |  0.96
Comm    | 0.19043    | 0.19043    | 0.19043    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48472    | 0.48472    | 0.48472    |   0.0 |  1.25
Other   |            | 0.0493     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  434214 ave 434214 max 434214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 434214
Ave neighs/atom = 108.553
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.363933477706, Press = -2.79344759678201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13138.83    -13138.83    -13280.02    -13280.02    273.14181    273.14181     68483.91     68483.91    162.04521    162.04521 
   13000    -13134.24    -13134.24   -13274.007   -13274.007    270.39032    270.39032    68662.714    68662.714   -702.92714   -702.92714 
Loop time of 37.9838 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.275 ns/day, 10.551 hours/ns, 26.327 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.478     | 36.478     | 36.478     |   0.0 | 96.04
Neigh   | 0.39772    | 0.39772    | 0.39772    |   0.0 |  1.05
Comm    | 0.23052    | 0.23052    | 0.23052    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.79691    | 0.79691    | 0.79691    |   0.0 |  2.10
Other   |            | 0.0806     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  436618 ave 436618 max 436618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436618
Ave neighs/atom = 109.154
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.228349664532, Press = -2.99441108816628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13134.24    -13134.24   -13274.007   -13274.007    270.39032    270.39032    68662.714    68662.714   -702.92714   -702.92714 
   14000    -13137.24    -13137.24   -13277.423   -13277.423    271.19315    271.19315    68443.971    68443.971    1045.5782    1045.5782 
Loop time of 36.3521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.377 ns/day, 10.098 hours/ns, 27.509 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.162     | 35.162     | 35.162     |   0.0 | 96.73
Neigh   | 0.22335    | 0.22335    | 0.22335    |   0.0 |  0.61
Comm    | 0.090749   | 0.090749   | 0.090749   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.8392     | 0.8392     | 0.8392     |   0.0 |  2.31
Other   |            | 0.03668    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435088 ave 435088 max 435088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435088
Ave neighs/atom = 108.772
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.194559970463, Press = -1.01237532112431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13137.24    -13137.24   -13277.423   -13277.423    271.19315    271.19315    68443.971    68443.971    1045.5782    1045.5782 
   15000   -13136.931   -13136.931   -13276.471   -13276.471    269.94813    269.94813    68589.274    68589.274   -347.97093   -347.97093 
Loop time of 35.1421 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.762 hours/ns, 28.456 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.161     | 34.161     | 34.161     |   0.0 | 97.21
Neigh   | 0.32942    | 0.32942    | 0.32942    |   0.0 |  0.94
Comm    | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48741    | 0.48741    | 0.48741    |   0.0 |  1.39
Other   |            | 0.04329    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435668 ave 435668 max 435668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435668
Ave neighs/atom = 108.917
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.066028739261, Press = -2.46136006852917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13136.931   -13136.931   -13276.471   -13276.471    269.94813    269.94813    68589.274    68589.274   -347.97093   -347.97093 
   16000   -13135.292   -13135.292   -13274.668   -13274.668    269.63219    269.63219    68627.191    68627.191   -344.87575   -344.87575 
Loop time of 36.7812 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.349 ns/day, 10.217 hours/ns, 27.188 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.275     | 35.275     | 35.275     |   0.0 | 95.90
Neigh   | 0.54957    | 0.54957    | 0.54957    |   0.0 |  1.49
Comm    | 0.070722   | 0.070722   | 0.070722   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.72645    | 0.72645    | 0.72645    |   0.0 |  1.98
Other   |            | 0.1595     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435376 ave 435376 max 435376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435376
Ave neighs/atom = 108.844
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.057870009062, Press = -0.849321894059655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13135.292   -13135.292   -13274.668   -13274.668    269.63219    269.63219    68627.191    68627.191   -344.87575   -344.87575 
   17000   -13135.769   -13135.769   -13278.228   -13278.228    275.59542    275.59542    68522.861    68522.861    16.801305    16.801305 
Loop time of 37.1586 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.325 ns/day, 10.322 hours/ns, 26.912 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.837     | 35.837     | 35.837     |   0.0 | 96.44
Neigh   | 0.30857    | 0.30857    | 0.30857    |   0.0 |  0.83
Comm    | 0.1301     | 0.1301     | 0.1301     |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59827    | 0.59827    | 0.59827    |   0.0 |  1.61
Other   |            | 0.2847     |            |       |  0.77

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435324 ave 435324 max 435324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435324
Ave neighs/atom = 108.831
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.146938443874, Press = -2.3887106561542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13135.769   -13135.769   -13278.228   -13278.228    275.59542    275.59542    68522.861    68522.861    16.801305    16.801305 
   18000   -13135.311   -13135.311   -13275.698   -13275.698    271.58712    271.58712    68585.845    68585.845   -110.60833   -110.60833 
Loop time of 35.9986 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 10.000 hours/ns, 27.779 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.805     | 34.805     | 34.805     |   0.0 | 96.68
Neigh   | 0.30743    | 0.30743    | 0.30743    |   0.0 |  0.85
Comm    | 0.039826   | 0.039826   | 0.039826   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.7168     | 0.7168     | 0.7168     |   0.0 |  1.99
Other   |            | 0.1299     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  437232 ave 437232 max 437232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437232
Ave neighs/atom = 109.308
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.166386929009, Press = -1.36589011757627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13135.311   -13135.311   -13275.698   -13275.698    271.58712    271.58712    68585.845    68585.845   -110.60833   -110.60833 
   19000   -13139.877   -13139.877   -13280.231   -13280.231    271.52521    271.52521    68548.883    68548.883   -555.29351   -555.29351 
Loop time of 36.3784 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.375 ns/day, 10.105 hours/ns, 27.489 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.231     | 35.231     | 35.231     |   0.0 | 96.85
Neigh   | 0.30731    | 0.30731    | 0.30731    |   0.0 |  0.84
Comm    | 0.16057    | 0.16057    | 0.16057    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48991    | 0.48991    | 0.48991    |   0.0 |  1.35
Other   |            | 0.1895     |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  435766 ave 435766 max 435766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435766
Ave neighs/atom = 108.942
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68568.1681735729

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0