# 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 3.917386054992676*${_u_distance}
variable latticeconst_converted equal 3.917386054992676*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91738605499268
Lattice spacing in x,y,z = 3.91739 3.91739 3.91739
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.1739 39.1739 39.1739)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000352859 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.8675611102    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.8675611102*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.8675611102 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.3
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22927.602   -22927.602   -23079.135   -23079.135       293.15       293.15    60115.868    60115.868    2692.4357    2692.4357 
    1000   -22780.869   -22780.869   -22939.934   -22939.934     307.7225     307.7225    60428.219    60428.219    2902.6684    2902.6684 
Loop time of 233.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.911 hours/ns, 4.279 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.2      | 233.2      | 233.2      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087852   | 0.087852   | 0.087852   |   0.0 |  0.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35458    | 0.35458    | 0.35458    |   0.0 |  0.15
Other   |            | 0.03855    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168000 ave 168000 max 168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 42
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) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22780.869   -22780.869   -22939.934   -22939.934     307.7225     307.7225    60428.219    60428.219    2902.6684    2902.6684 
    2000   -22782.496   -22782.496   -22939.898   -22939.898    304.50628    304.50628    60452.789    60452.789    1507.9577    1507.9577 
Loop time of 223.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.150 hours/ns, 4.469 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.41     | 223.41     | 223.41     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04763    | 0.04763    | 0.04763    |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24403    | 0.24403    | 0.24403    |   0.0 |  0.11
Other   |            | 0.03839    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168010 ave 168010 max 168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.0025
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) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22782.496   -22782.496   -22939.898   -22939.898    304.50628    304.50628    60452.789    60452.789    1507.9577    1507.9577 
    3000   -22784.911   -22784.911   -22934.481   -22934.481    289.35307    289.35307    60477.827    60477.827    57.460471    57.460471 
Loop time of 210.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.574 hours/ns, 4.742 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.37     | 210.37     | 210.37     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088048   | 0.088048   | 0.088048   |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36655    | 0.36655    | 0.36655    |   0.0 |  0.17
Other   |            | 0.03842    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168018 ave 168018 max 168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.0045
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) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22784.911   -22784.911   -22934.481   -22934.481    289.35307    289.35307    60477.827    60477.827    57.460471    57.460471 
    4000   -22786.649   -22786.649   -22936.794   -22936.794    290.46591    290.46591    60498.233    60498.233   -812.09306   -812.09306 
Loop time of 233.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 64.969 hours/ns, 4.276 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.48     | 233.48     | 233.48     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068005   | 0.068005   | 0.068005   |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.32608    | 0.32608    | 0.32608    |   0.0 |  0.14
Other   |            | 0.01865    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168032 ave 168032 max 168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008
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) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22786.649   -22786.649   -22936.794   -22936.794    290.46591    290.46591    60498.233    60498.233   -812.09306   -812.09306 
    5000   -22779.568   -22779.568   -22934.385   -22934.385    299.50431    299.50431    60490.541    60490.541   -247.56736   -247.56736 
Loop time of 215.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.848 hours/ns, 4.641 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.94     | 214.94     | 214.94     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10811    | 0.10811    | 0.10811    |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36694    | 0.36694    | 0.36694    |   0.0 |  0.17
Other   |            | 0.0385     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168016 ave 168016 max 168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004
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 = 296.213052011109, Press = -106.959257286144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22779.568   -22779.568   -22934.385   -22934.385    299.50431    299.50431    60490.541    60490.541   -247.56736   -247.56736 
    6000   -22788.454   -22788.454   -22937.815   -22937.815    288.94835    288.94835    60461.587    60461.587     852.3127     852.3127 
Loop time of 199.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.358 hours/ns, 5.018 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.9      | 198.9      | 198.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048666   | 0.048666   | 0.048666   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3051     | 0.3051     | 0.3051     |   0.0 |  0.15
Other   |            | 0.03864    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168018 ave 168018 max 168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.0045
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 = 293.736143407095, Press = -9.07894721490821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22788.454   -22788.454   -22937.815   -22937.815    288.94835    288.94835    60461.587    60461.587     852.3127     852.3127 
    7000   -22781.511   -22781.511   -22933.743   -22933.743    294.50228    294.50228    60448.621    60448.621     1796.701     1796.701 
Loop time of 177.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.277 hours/ns, 5.637 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177        | 177        | 177        |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067899   | 0.067899   | 0.067899   |   0.0 |  0.04
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.27071    | 0.27071    | 0.27071    |   0.0 |  0.15
Other   |            | 0.0586     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168022 ave 168022 max 168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.0055
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 = 293.312740537328, Press = 25.5127863199218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22781.511   -22781.511   -22933.743   -22933.743    294.50228    294.50228    60448.621    60448.621     1796.701     1796.701 
    8000   -22786.025   -22786.025   -22935.587   -22935.587    289.33827    289.33827     60511.25     60511.25   -1405.3481   -1405.3481 
Loop time of 168.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.808 hours/ns, 5.934 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.16     | 168.16     | 168.16     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068146   | 0.068146   | 0.068146   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26053    | 0.26053    | 0.26053    |   0.0 |  0.15
Other   |            | 0.01833    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168032 ave 168032 max 168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008
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 = 293.503924326735, Press = 7.00859281337462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22786.025   -22786.025   -22935.587   -22935.587    289.33827    289.33827     60511.25     60511.25   -1405.3481   -1405.3481 
    9000   -22780.622   -22780.622   -22934.281   -22934.281    297.26496    297.26496    60513.024    60513.024   -1070.6316   -1070.6316 
Loop time of 174.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.342 hours/ns, 5.746 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.6      | 173.6      | 173.6      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027896   | 0.027896   | 0.027896   |   0.0 |  0.02
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34085    | 0.34085    | 0.34085    |   0.0 |  0.20
Other   |            | 0.05848    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168010 ave 168010 max 168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.0025
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 = 293.130579442976, Press = -6.07917377985751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22780.622   -22780.622   -22934.281   -22934.281    297.26496    297.26496    60513.024    60513.024   -1070.6316   -1070.6316 
   10000   -22781.534   -22781.534   -22935.646   -22935.646    298.14112    298.14112    60472.383    60472.383    755.46624    755.46624 
Loop time of 187.149 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.986 hours/ns, 5.343 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.8      | 186.8      | 186.8      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04778    | 0.04778    | 0.04778    |   0.0 |  0.03
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.28082    | 0.28082    | 0.28082    |   0.0 |  0.15
Other   |            | 0.01859    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168022 ave 168022 max 168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.0055
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 = 293.027531914717, Press = -1.84905877737459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22781.534   -22781.534   -22935.646   -22935.646    298.14112    298.14112    60472.383    60472.383    755.46624    755.46624 
   11000   -22784.425   -22784.425   -22937.726   -22937.726    296.57252    296.57252    60486.126    60486.126    -341.5005    -341.5005 
Loop time of 245.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.352 ns/day, 68.263 hours/ns, 4.069 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.24     | 245.24     | 245.24     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04763    | 0.04763    | 0.04763    |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42063    | 0.42063    | 0.42063    |   0.0 |  0.17
Other   |            | 0.03841    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168012 ave 168012 max 168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003
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 = 293.09128085964, Press = -1.35211610243312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22784.425   -22784.425   -22937.726   -22937.726    296.57252    296.57252    60486.126    60486.126    -341.5005    -341.5005 
   12000   -22783.428   -22783.428   -22933.409   -22933.409    290.14722    290.14722    60480.693    60480.693    179.67656    179.67656 
Loop time of 234.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 65.015 hours/ns, 4.273 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.69     | 233.69     | 233.69     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047626   | 0.047626   | 0.047626   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27986    | 0.27986    | 0.27986    |   0.0 |  0.12
Other   |            | 0.03841    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168024 ave 168024 max 168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006
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 = 292.827909646703, Press = -0.151838246208602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22783.428   -22783.428   -22933.409   -22933.409    290.14722    290.14722    60480.693    60480.693    179.67656    179.67656 
   13000   -22786.494   -22786.494    -22937.23    -22937.23    291.60928    291.60928    60477.878    60477.878     398.4472     398.4472 
Loop time of 243.085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.355 ns/day, 67.523 hours/ns, 4.114 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.6      | 242.6      | 242.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027185   | 0.027185   | 0.027185   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39957    | 0.39957    | 0.39957    |   0.0 |  0.16
Other   |            | 0.05834    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168016 ave 168016 max 168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004
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 = 292.974031525701, Press = 6.85099870716222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22786.494   -22786.494    -22937.23    -22937.23    291.60928    291.60928    60477.878    60477.878     398.4472     398.4472 
   14000   -22782.924   -22782.924   -22933.752   -22933.752    291.78702    291.78702    60537.492    60537.492   -2845.3717   -2845.3717 
Loop time of 257.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.464 hours/ns, 3.887 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.77     | 256.77     | 256.77     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10784    | 0.10784    | 0.10784    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35545    | 0.35545    | 0.35545    |   0.0 |  0.14
Other   |            | 0.03861    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168018 ave 168018 max 168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.0045
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 = 292.890658290942, Press = 2.61405500864318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22782.924   -22782.924   -22933.752   -22933.752    291.78702    291.78702    60537.492    60537.492   -2845.3717   -2845.3717 
   15000   -22784.039   -22784.039    -22935.62    -22935.62    293.24401    293.24401    60516.325    60516.325   -1756.1977   -1756.1977 
Loop time of 257.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.487 hours/ns, 3.886 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.87     | 256.87     | 256.87     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047575   | 0.047575   | 0.047575   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39965    | 0.39965    | 0.39965    |   0.0 |  0.16
Other   |            | 0.03833    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168028 ave 168028 max 168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
60483.5987130445

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0