# 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 4.956557989120483*${_u_distance}
variable latticeconst_converted equal 4.956557989120483*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.95655798912048
Lattice spacing in x,y,z = 4.95656 4.95656 4.95656
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.030513 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121770.075324551    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121770.075324551*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121770.075324551 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 = 10.2073
  ghost atom cutoff = 10.2073
  binsize = 5.10366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.2073
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7532.3683   -7532.3683   -7673.5626   -7673.5626       273.15       273.15    121770.08    121770.08    1238.4888    1238.4888 
    1000   -7373.2179   -7373.2179   -7514.6337   -7514.6337    273.57849    273.57849    123480.07    123480.07     784.4808     784.4808 
Loop time of 14.7393 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.862 ns/day, 4.094 hours/ns, 67.846 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.389     | 14.389     | 14.389     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050093   | 0.050093   | 0.050093   |   0.0 |  0.34
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.2593     | 0.2593     | 0.2593     |   0.0 |  1.76
Other   |            | 0.04047    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7373.2179   -7373.2179   -7514.6337   -7514.6337    273.57849    273.57849    123480.07    123480.07     784.4808     784.4808 
    2000   -7397.8952   -7397.8952   -7534.1187   -7534.1187    263.53374    263.53374     123531.7     123531.7   -127.28117   -127.28117 
Loop time of 14.1625 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.101 ns/day, 3.934 hours/ns, 70.609 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.858     | 13.858     | 13.858     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050533   | 0.050533   | 0.050533   |   0.0 |  0.36
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23375    | 0.23375    | 0.23375    |   0.0 |  1.65
Other   |            | 0.02064    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  559842 ave 559842 max 559842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559842
Ave neighs/atom = 139.96
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7397.8952   -7397.8952   -7534.1187   -7534.1187    263.53374    263.53374     123531.7     123531.7   -127.28117   -127.28117 
    3000   -7386.5703   -7386.5703   -7523.1158   -7523.1158    264.15647    264.15647     123442.3     123442.3    585.14643    585.14643 
Loop time of 14.1707 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.097 ns/day, 3.936 hours/ns, 70.568 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.776     | 13.776     | 13.776     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090331   | 0.090331   | 0.090331   |   0.0 |  0.64
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26379    | 0.26379    | 0.26379    |   0.0 |  1.86
Other   |            | 0.04066    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  559664 ave 559664 max 559664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559664
Ave neighs/atom = 139.916
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7386.5703   -7386.5703   -7523.1158   -7523.1158    264.15647    264.15647     123442.3     123442.3    585.14643    585.14643 
    4000   -7384.8836   -7384.8836   -7531.6532   -7531.6532    283.93572    283.93572    123540.66    123540.66    37.402942    37.402942 
Loop time of 14.7901 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.842 ns/day, 4.108 hours/ns, 67.613 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.446     | 14.446     | 14.446     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050136   | 0.050136   | 0.050136   |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25387    | 0.25387    | 0.25387    |   0.0 |  1.72
Other   |            | 0.04037    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  559774 ave 559774 max 559774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559774
Ave neighs/atom = 139.944
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7384.8836   -7384.8836   -7531.6532   -7531.6532    283.93572    283.93572    123540.66    123540.66    37.402942    37.402942 
    5000   -7384.9015   -7384.9015   -7528.0674   -7528.0674    276.96431    276.96431    123579.74    123579.74    9.5113204    9.5113204 
Loop time of 14.7105 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.247     | 14.247     | 14.247     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069958   | 0.069958   | 0.069958   |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37298    | 0.37298    | 0.37298    |   0.0 |  2.54
Other   |            | 0.02026    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  559598 ave 559598 max 559598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559598
Ave neighs/atom = 139.899
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 = 280.193067997446, Press = 20.8201835334261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7384.9015   -7384.9015   -7528.0674   -7528.0674    276.96431    276.96431    123579.74    123579.74    9.5113204    9.5113204 
    6000   -7391.6424   -7391.6424    -7531.692    -7531.692    270.93541    270.93541    123612.75    123612.75   -263.61245   -263.61245 
Loop time of 14.7881 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.843 ns/day, 4.108 hours/ns, 67.622 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.445     | 14.445     | 14.445     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07045    | 0.07045    | 0.07045    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23156    | 0.23156    | 0.23156    |   0.0 |  1.57
Other   |            | 0.04077    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  559740 ave 559740 max 559740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559740
Ave neighs/atom = 139.935
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 = 273.731261361473, Press = 2.37565137669196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7391.6424   -7391.6424    -7531.692    -7531.692    270.93541    270.93541    123612.75    123612.75   -263.61245   -263.61245 
    7000   -7388.3396   -7388.3396   -7530.6804   -7530.6804    275.36784    275.36784    123608.67    123608.67   -180.39361   -180.39361 
Loop time of 14.3682 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.013 ns/day, 3.991 hours/ns, 69.598 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.057     | 14.057     | 14.057     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05073    | 0.05073    | 0.05073    |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24022    | 0.24022    | 0.24022    |   0.0 |  1.67
Other   |            | 0.0206     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  559680 ave 559680 max 559680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559680
Ave neighs/atom = 139.92
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 = 273.810506395314, Press = 1.17827394722662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7388.3396   -7388.3396   -7530.6804   -7530.6804    275.36784    275.36784    123608.67    123608.67   -180.39361   -180.39361 
    8000    -7386.644    -7386.644   -7525.3286   -7525.3286    268.29469    268.29469    123822.98    123822.98   -764.70211   -764.70211 
Loop time of 15.1251 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.712 ns/day, 4.201 hours/ns, 66.115 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.825     | 14.825     | 14.825     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0504     | 0.0504     | 0.0504     |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22895    | 0.22895    | 0.22895    |   0.0 |  1.51
Other   |            | 0.02032    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  559606 ave 559606 max 559606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559606
Ave neighs/atom = 139.901
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 = 273.480737722836, Press = 2.11176075451417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -7386.644    -7386.644   -7525.3286   -7525.3286    268.29469    268.29469    123822.98    123822.98   -764.70211   -764.70211 
    9000    -7388.033    -7388.033    -7526.918    -7526.918    268.68243    268.68243    123708.01    123708.01   -421.49977   -421.49977 
Loop time of 14.8277 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.827 ns/day, 4.119 hours/ns, 67.442 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.483     | 14.483     | 14.483     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050522   | 0.050522   | 0.050522   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25401    | 0.25401    | 0.25401    |   0.0 |  1.71
Other   |            | 0.04023    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  559452 ave 559452 max 559452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559452
Ave neighs/atom = 139.863
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 = 273.350567578168, Press = 0.927119777207467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7388.033    -7388.033    -7526.918    -7526.918    268.68243    268.68243    123708.01    123708.01   -421.49977   -421.49977 
   10000   -7388.2545   -7388.2545   -7529.0199   -7529.0199    272.32023    272.32023    123584.04    123584.04   -65.138325   -65.138325 
Loop time of 14.8978 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.800 ns/day, 4.138 hours/ns, 67.124 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.539     | 14.539     | 14.539     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080342   | 0.080342   | 0.080342   |   0.0 |  0.54
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23759    | 0.23759    | 0.23759    |   0.0 |  1.59
Other   |            | 0.04048    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  559570 ave 559570 max 559570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559570
Ave neighs/atom = 139.893
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 = 273.238713951203, Press = 1.64678999701908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7388.2545   -7388.2545   -7529.0199   -7529.0199    272.32023    272.32023    123584.04    123584.04   -65.138325   -65.138325 
   11000   -7385.6011   -7385.6011   -7528.7601   -7528.7601    276.95092    276.95092    123624.01    123624.01   -173.61642   -173.61642 
Loop time of 14.7602 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.854 ns/day, 4.100 hours/ns, 67.750 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.42      | 14.42      | 14.42      |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050309   | 0.050309   | 0.050309   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26949    | 0.26949    | 0.26949    |   0.0 |  1.83
Other   |            | 0.02031    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  559616 ave 559616 max 559616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559616
Ave neighs/atom = 139.904
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 = 273.204872529351, Press = 0.416051260575457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7385.6011   -7385.6011   -7528.7601   -7528.7601    276.95092    276.95092    123624.01    123624.01   -173.61642   -173.61642 
   12000   -7391.1493   -7391.1493   -7530.6543   -7530.6543    269.88185    269.88185    123528.82    123528.82    54.360255    54.360255 
Loop time of 13.6866 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.313 ns/day, 3.802 hours/ns, 73.064 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.338     | 13.338     | 13.338     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070296   | 0.070296   | 0.070296   |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25797    | 0.25797    | 0.25797    |   0.0 |  1.88
Other   |            | 0.02044    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  559616 ave 559616 max 559616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559616
Ave neighs/atom = 139.904
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"
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
123567.169019209

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0