# 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 6.126234233379364*${_u_distance}
variable latticeconst_converted equal 6.126234233379364*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.12623423337936
Lattice spacing in x,y,z = 6.12623 6.12623 6.12623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000480175 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 229922.140227974    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 229922.140227974*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 229922.140227974 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 = 14.2649
  ghost atom cutoff = 14.2649
  binsize = 7.13245, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.2649
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6261.2168   -6261.2168   -6402.4111   -6402.4111       273.15       273.15    229922.14    229922.14    655.92478    655.92478 
    1000   -6104.2113   -6104.2113   -6248.9459   -6248.9459    279.99899    279.99899    235761.64    235761.64   -269.94976   -269.94976 
Loop time of 16.1491 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.350 ns/day, 4.486 hours/ns, 61.923 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.827     | 15.827     | 15.827     |   0.0 | 98.00
Neigh   | 0.11064    | 0.11064    | 0.11064    |   0.0 |  0.69
Comm    | 0.047945   | 0.047945   | 0.047945   |   0.0 |  0.30
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.1454     | 0.1454     | 0.1454     |   0.0 |  0.90
Other   |            | 0.01847    |            |       |  0.11

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:  813070 ave 813070 max 813070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813070
Ave neighs/atom = 203.268
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6104.2113   -6104.2113   -6248.9459   -6248.9459    279.99899    279.99899    235761.64    235761.64   -269.94976   -269.94976 
    2000   -6111.0051   -6111.0051   -6256.7216   -6256.7216    281.89844    281.89844    235054.55    235054.55   -19.609874   -19.609874 
Loop time of 18.5062 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.669 ns/day, 5.141 hours/ns, 54.036 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.814     | 16.814     | 16.814     |   0.0 | 90.86
Neigh   | 0.14382    | 0.14382    | 0.14382    |   0.0 |  0.78
Comm    | 0.073671   | 0.073671   | 0.073671   |   0.0 |  0.40
Output  | 0.002214   | 0.002214   | 0.002214   |   0.0 |  0.01
Modify  | 1.4162     | 1.4162     | 1.4162     |   0.0 |  7.65
Other   |            | 0.05604    |            |       |  0.30

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:  815132 ave 815132 max 815132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815132
Ave neighs/atom = 203.783
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6111.0051   -6111.0051   -6256.7216   -6256.7216    281.89844    281.89844    235054.55    235054.55   -19.609874   -19.609874 
    3000   -6121.2899   -6121.2899   -6260.4375   -6260.4375    269.19034    269.19034    234805.69    234805.69     34.12527     34.12527 
Loop time of 16.0305 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.390 ns/day, 4.453 hours/ns, 62.381 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.688     | 15.688     | 15.688     |   0.0 | 97.86
Neigh   | 0.13266    | 0.13266    | 0.13266    |   0.0 |  0.83
Comm    | 0.047593   | 0.047593   | 0.047593   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1443     | 0.1443     | 0.1443     |   0.0 |  0.90
Other   |            | 0.0183     |            |       |  0.11

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:  815346 ave 815346 max 815346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815346
Ave neighs/atom = 203.837
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6121.2899   -6121.2899   -6260.4375   -6260.4375    269.19034    269.19034    234805.69    234805.69     34.12527     34.12527 
    4000   -6121.6913   -6121.6913   -6261.9471   -6261.9471     271.3343     271.3343    234882.98    234882.98   -25.263378   -25.263378 
Loop time of 15.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.488 ns/day, 4.374 hours/ns, 63.513 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.434     | 15.434     | 15.434     |   0.0 | 98.03
Neigh   | 0.10572    | 0.10572    | 0.10572    |   0.0 |  0.67
Comm    | 0.045893   | 0.045893   | 0.045893   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.14099    | 0.14099    | 0.14099    |   0.0 |  0.90
Other   |            | 0.01784    |            |       |  0.11

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:  814312 ave 814312 max 814312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814312
Ave neighs/atom = 203.578
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6121.6913   -6121.6913   -6261.9471   -6261.9471     271.3343     271.3343    234882.98    234882.98   -25.263378   -25.263378 
    5000   -6109.7709   -6109.7709   -6253.2965   -6253.2965    277.65998    277.65998    235281.22    235281.22   -92.735421   -92.735421 
Loop time of 15.8839 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.439 ns/day, 4.412 hours/ns, 62.957 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.537     | 15.537     | 15.537     |   0.0 | 97.81
Neigh   | 0.13915    | 0.13915    | 0.13915    |   0.0 |  0.88
Comm    | 0.046548   | 0.046548   | 0.046548   |   0.0 |  0.29
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.90
Other   |            | 0.01812    |            |       |  0.11

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:  814402 ave 814402 max 814402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814402
Ave neighs/atom = 203.601
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 = 274.773745827203, Press = 45.6657975408717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6109.7709   -6109.7709   -6253.2965   -6253.2965    277.65998    277.65998    235281.22    235281.22   -92.735421   -92.735421 
    6000   -6121.4962   -6121.4962   -6261.2603   -6261.2603    270.38306    270.38306    234354.18    234354.18     242.2555     242.2555 
Loop time of 15.6907 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.506 ns/day, 4.359 hours/ns, 63.732 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.382     | 15.382     | 15.382     |   0.0 | 98.03
Neigh   | 0.10061    | 0.10061    | 0.10061    |   0.0 |  0.64
Comm    | 0.045858   | 0.045858   | 0.045858   |   0.0 |  0.29
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14465    | 0.14465    | 0.14465    |   0.0 |  0.92
Other   |            | 0.01784    |            |       |  0.11

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:  813332 ave 813332 max 813332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813332
Ave neighs/atom = 203.333
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 = 273.279999065734, Press = 3.17385016654035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6121.4962   -6121.4962   -6261.2603   -6261.2603    270.38306    270.38306    234354.18    234354.18     242.2555     242.2555 
    7000   -6113.0467   -6113.0467    -6253.077    -6253.077    270.89816    270.89816     235302.9     235302.9   -114.48647   -114.48647 
Loop time of 15.1446 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.705 ns/day, 4.207 hours/ns, 66.030 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.85      | 14.85      | 14.85      |   0.0 | 98.06
Neigh   | 0.092967   | 0.092967   | 0.092967   |   0.0 |  0.61
Comm    | 0.043958   | 0.043958   | 0.043958   |   0.0 |  0.29
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14018    | 0.14018    | 0.14018    |   0.0 |  0.93
Other   |            | 0.01698    |            |       |  0.11

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:  815358 ave 815358 max 815358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815358
Ave neighs/atom = 203.839
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 = 273.117166887203, Press = -4.09414813481347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6113.0467   -6113.0467    -6253.077    -6253.077    270.89816    270.89816     235302.9     235302.9   -114.48647   -114.48647 
    8000   -6118.5874   -6118.5874   -6259.2834   -6259.2834    272.18589    272.18589    235095.48    235095.48   -92.972348   -92.972348 
Loop time of 15.6771 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.511 ns/day, 4.355 hours/ns, 63.787 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.351     | 15.351     | 15.351     |   0.0 | 97.92
Neigh   | 0.11913    | 0.11913    | 0.11913    |   0.0 |  0.76
Comm    | 0.045634   | 0.045634   | 0.045634   |   0.0 |  0.29
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14411    | 0.14411    | 0.14411    |   0.0 |  0.92
Other   |            | 0.01759    |            |       |  0.11

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:  815330 ave 815330 max 815330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815330
Ave neighs/atom = 203.833
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 = 273.225231755434, Press = 2.35324706316524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6118.5874   -6118.5874   -6259.2834   -6259.2834    272.18589    272.18589    235095.48    235095.48   -92.972348   -92.972348 
    9000   -6119.1422   -6119.1422   -6256.9452   -6256.9452    266.58923    266.58923    234645.62    234645.62     127.5722     127.5722 
Loop time of 15.3297 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.636 ns/day, 4.258 hours/ns, 65.233 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.016     | 15.016     | 15.016     |   0.0 | 97.95
Neigh   | 0.11086    | 0.11086    | 0.11086    |   0.0 |  0.72
Comm    | 0.044723   | 0.044723   | 0.044723   |   0.0 |  0.29
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.14153    | 0.14153    | 0.14153    |   0.0 |  0.92
Other   |            | 0.01703    |            |       |  0.11

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:  814192 ave 814192 max 814192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814192
Ave neighs/atom = 203.548
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 = 273.011100961619, Press = -0.739471721307432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6119.1422   -6119.1422   -6256.9452   -6256.9452    266.58923    266.58923    234645.62    234645.62     127.5722     127.5722 
   10000   -6115.0723   -6115.0723   -6255.8803   -6255.8803    272.40274    272.40274    235171.23    235171.23   -89.125995   -89.125995 
Loop time of 15.7805 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.475 ns/day, 4.383 hours/ns, 63.369 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.461     | 15.461     | 15.461     |   0.0 | 97.97
Neigh   | 0.11138    | 0.11138    | 0.11138    |   0.0 |  0.71
Comm    | 0.045842   | 0.045842   | 0.045842   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.92
Other   |            | 0.01758    |            |       |  0.11

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:  815264 ave 815264 max 815264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815264
Ave neighs/atom = 203.816
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
234963.149265608

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0