# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00109911 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 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 = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7187.6206   -7187.6206    -7328.815    -7328.815       273.15       273.15    173009.01    173009.01    871.69732    871.69732 
    1000   -7032.9129   -7032.9129   -7176.4517   -7176.4517    277.68558    277.68558    176344.55    176344.55   -28.900507   -28.900507 
Loop time of 139.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.807 hours/ns, 7.158 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.39     | 138.39     | 138.39     |   0.0 | 99.06
Neigh   | 0.36528    | 0.36528    | 0.36528    |   0.0 |  0.26
Comm    | 0.22724    | 0.22724    | 0.22724    |   0.0 |  0.16
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.62166    | 0.62166    | 0.62166    |   0.0 |  0.44
Other   |            | 0.09892    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51707e+06 ave 1.51707e+06 max 1.51707e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517070
Ave neighs/atom = 379.267
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7032.9129   -7032.9129   -7176.4517   -7176.4517    277.68558    277.68558    176344.55    176344.55   -28.900507   -28.900507 
    2000   -7051.2797   -7051.2797   -7186.7251   -7186.7251    262.02822    262.02822    176199.33    176199.33   -112.78335   -112.78335 
Loop time of 121.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.708 hours/ns, 8.241 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.32     | 119.32     | 119.32     |   0.0 | 98.33
Neigh   | 0.96985    | 0.96985    | 0.96985    |   0.0 |  0.80
Comm    | 0.30089    | 0.30089    | 0.30089    |   0.0 |  0.25
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.65168    | 0.65168    | 0.65168    |   0.0 |  0.54
Other   |            | 0.1045     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51798e+06 ave 1.51798e+06 max 1.51798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517976
Ave neighs/atom = 379.494
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7051.2797   -7051.2797   -7186.7251   -7186.7251    262.02822    262.02822    176199.33    176199.33   -112.78335   -112.78335 
    3000   -7035.1635   -7035.1635   -7179.5516   -7179.5516    279.32849    279.32849    176302.92    176302.92    -27.67547    -27.67547 
Loop time of 114.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.864 hours/ns, 8.718 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.31     | 113.31     | 113.31     |   0.0 | 98.78
Neigh   | 0.44249    | 0.44249    | 0.44249    |   0.0 |  0.39
Comm    | 0.29509    | 0.29509    | 0.29509    |   0.0 |  0.26
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.62171    | 0.62171    | 0.62171    |   0.0 |  0.54
Other   |            | 0.04266    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51903e+06 ave 1.51903e+06 max 1.51903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519030
Ave neighs/atom = 379.757
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7035.1635   -7035.1635   -7179.5516   -7179.5516    279.32849    279.32849    176302.92    176302.92    -27.67547    -27.67547 
    4000   -7045.8215   -7045.8215   -7187.1765   -7187.1765    273.46084    273.46084    175963.67    175963.67    129.34869    129.34869 
Loop time of 121.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.715 hours/ns, 8.239 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.69     | 119.69     | 119.69     |   0.0 | 98.61
Neigh   | 0.80611    | 0.80611    | 0.80611    |   0.0 |  0.66
Comm    | 0.24881    | 0.24881    | 0.24881    |   0.0 |  0.20
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.56949    | 0.56949    | 0.56949    |   0.0 |  0.47
Other   |            | 0.05971    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51854e+06 ave 1.51854e+06 max 1.51854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518536
Ave neighs/atom = 379.634
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7045.8215   -7045.8215   -7187.1765   -7187.1765    273.46084    273.46084    175963.67    175963.67    129.34869    129.34869 
    5000   -7042.0316   -7042.0316   -7178.5131   -7178.5131    264.03275    264.03275    176096.56    176096.56    112.46851    112.46851 
Loop time of 123.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.407 hours/ns, 8.073 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.13     | 122.13     | 122.13     |   0.0 | 98.59
Neigh   | 0.91005    | 0.91005    | 0.91005    |   0.0 |  0.73
Comm    | 0.19674    | 0.19674    | 0.19674    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.47738    | 0.47738    | 0.47738    |   0.0 |  0.39
Other   |            | 0.1566     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5185e+06 ave 1.5185e+06 max 1.5185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518502
Ave neighs/atom = 379.625
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 = 274.06693276818, Press = -125.878583015274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7042.0316   -7042.0316   -7178.5131   -7178.5131    264.03275    264.03275    176096.56    176096.56    112.46851    112.46851 
    6000   -7041.7006   -7041.7006   -7185.0298   -7185.0298    277.28001    277.28001    176522.59    176522.59   -329.09467   -329.09467 
Loop time of 122.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.083 hours/ns, 8.150 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.8      | 120.8      | 120.8      |   0.0 | 98.45
Neigh   | 0.94794    | 0.94794    | 0.94794    |   0.0 |  0.77
Comm    | 0.29889    | 0.29889    | 0.29889    |   0.0 |  0.24
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.54663    | 0.54663    | 0.54663    |   0.0 |  0.45
Other   |            | 0.1046     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51835e+06 ave 1.51835e+06 max 1.51835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518354
Ave neighs/atom = 379.589
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 = 273.780637432386, Press = -10.0475964380043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7041.7006   -7041.7006   -7185.0298   -7185.0298    277.28001    277.28001    176522.59    176522.59   -329.09467   -329.09467 
    7000   -7041.0928   -7041.0928   -7182.4126   -7182.4126    273.39265    273.39265    176331.74    176331.74   -127.27087   -127.27087 
Loop time of 119.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.226 hours/ns, 8.360 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.75     | 117.75     | 117.75     |   0.0 | 98.44
Neigh   | 0.90128    | 0.90128    | 0.90128    |   0.0 |  0.75
Comm    | 0.21656    | 0.21656    | 0.21656    |   0.0 |  0.18
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.60067    | 0.60067    | 0.60067    |   0.0 |  0.50
Other   |            | 0.1431     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519530
Ave neighs/atom = 379.882
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 = 273.145989045522, Press = 5.40978174625618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7041.0928   -7041.0928   -7182.4126   -7182.4126    273.39265    273.39265    176331.74    176331.74   -127.27087   -127.27087 
    8000   -7041.2105   -7041.2105   -7184.4941   -7184.4941    277.19192    277.19192    175878.73    175878.73    275.11063    275.11063 
Loop time of 125.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.932 hours/ns, 7.952 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.75     | 123.75     | 123.75     |   0.0 | 98.41
Neigh   | 1.0067     | 1.0067     | 1.0067     |   0.0 |  0.80
Comm    | 0.34494    | 0.34494    | 0.34494    |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.59153    | 0.59153    | 0.59153    |   0.0 |  0.47
Other   |            | 0.06039    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5167e+06 ave 1.5167e+06 max 1.5167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516702
Ave neighs/atom = 379.175
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 = 273.473749159827, Press = 0.249744968181869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7041.2105   -7041.2105   -7184.4941   -7184.4941    277.19192    277.19192    175878.73    175878.73    275.11063    275.11063 
    9000   -7042.5633   -7042.5633   -7184.8252   -7184.8252    275.21543    275.21543    176135.79    176135.79    21.657379    21.657379 
Loop time of 114.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.674 hours/ns, 8.770 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.47     | 112.47     | 112.47     |   0.0 | 98.64
Neigh   | 0.78802    | 0.78802    | 0.78802    |   0.0 |  0.69
Comm    | 0.1295     | 0.1295     | 0.1295     |   0.0 |  0.11
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.55995    | 0.55995    | 0.55995    |   0.0 |  0.49
Other   |            | 0.07631    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51732e+06 ave 1.51732e+06 max 1.51732e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517322
Ave neighs/atom = 379.33
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 = 273.443703500098, Press = -2.75625414191085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7042.5633   -7042.5633   -7184.8252   -7184.8252    275.21543    275.21543    176135.79    176135.79    21.657379    21.657379 
   10000   -7041.2144   -7041.2144   -7181.6346   -7181.6346    271.65224    271.65224    176333.76    176333.76   -121.62938   -121.62938 
Loop time of 111.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 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    | 110.1      | 110.1      | 110.1      |   0.0 | 98.58
Neigh   | 0.85749    | 0.85749    | 0.85749    |   0.0 |  0.77
Comm    | 0.20034    | 0.20034    | 0.20034    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44832    | 0.44832    | 0.44832    |   0.0 |  0.40
Other   |            | 0.08446    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51822e+06 ave 1.51822e+06 max 1.51822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518216
Ave neighs/atom = 379.554
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 = 273.619092114116, Press = -1.28499444346323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7041.2144   -7041.2144   -7181.6346   -7181.6346    271.65224    271.65224    176333.76    176333.76   -121.62938   -121.62938 
   11000   -7044.6189   -7044.6189   -7185.0632   -7185.0632    271.69909    271.69909    176223.87    176223.87   -76.473844   -76.473844 
Loop time of 110.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.577 hours/ns, 9.084 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.62     | 108.62     | 108.62     |   0.0 | 98.67
Neigh   | 0.6732     | 0.6732     | 0.6732     |   0.0 |  0.61
Comm    | 0.22499    | 0.22499    | 0.22499    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49227    | 0.49227    | 0.49227    |   0.0 |  0.45
Other   |            | 0.07108    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51682e+06 ave 1.51682e+06 max 1.51682e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516824
Ave neighs/atom = 379.206
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 = 273.881561087373, Press = -0.0520539158118158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7044.6189   -7044.6189   -7185.0632   -7185.0632    271.69909    271.69909    176223.87    176223.87   -76.473844   -76.473844 
   12000   -7046.6042   -7046.6042   -7185.2064   -7185.2064    268.13547    268.13547    175891.59    175891.59    214.53844    214.53844 
Loop time of 103.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.844 hours/ns, 9.630 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.71     | 102.71     | 102.71     |   0.0 | 98.91
Neigh   | 0.29263    | 0.29263    | 0.29263    |   0.0 |  0.28
Comm    | 0.22286    | 0.22286    | 0.22286    |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.56194    | 0.56194    | 0.56194    |   0.0 |  0.54
Other   |            | 0.05674    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51875e+06 ave 1.51875e+06 max 1.51875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518748
Ave neighs/atom = 379.687
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 = 273.743361770326, Press = 0.394152327229003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7046.6042   -7046.6042   -7185.2064   -7185.2064    268.13547    268.13547    175891.59    175891.59    214.53844    214.53844 
   13000   -7040.0549   -7040.0549    -7181.649    -7181.649    273.92341    273.92341    175936.58    175936.58    241.13986    241.13986 
Loop time of 103.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.857 hours/ns, 9.626 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.01     | 102.01     | 102.01     |   0.0 | 98.19
Neigh   | 1.0337     | 1.0337     | 1.0337     |   0.0 |  1.00
Comm    | 0.21471    | 0.21471    | 0.21471    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55955    | 0.55955    | 0.55955    |   0.0 |  0.54
Other   |            | 0.06936    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519272
Ave neighs/atom = 379.818
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 = 273.478425486322, Press = -2.17966687397609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7040.0549   -7040.0549    -7181.649    -7181.649    273.92341    273.92341    175936.58    175936.58    241.13986    241.13986 
   14000   -7046.9718   -7046.9718   -7186.8459   -7186.8459    270.59601    270.59601     176403.6     176403.6   -272.94993   -272.94993 
Loop time of 112.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.163 hours/ns, 8.914 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.62     | 110.62     | 110.62     |   0.0 | 98.61
Neigh   | 0.86118    | 0.86118    | 0.86118    |   0.0 |  0.77
Comm    | 0.22883    | 0.22883    | 0.22883    |   0.0 |  0.20
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.41978    | 0.41978    | 0.41978    |   0.0 |  0.37
Other   |            | 0.05494    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519124
Ave neighs/atom = 379.781
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 = 273.379252396896, Press = -1.66031416513412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7046.9718   -7046.9718   -7186.8459   -7186.8459    270.59601    270.59601     176403.6     176403.6   -272.94993   -272.94993 
   15000   -7039.5163   -7039.5163   -7183.0207   -7183.0207    277.61917    277.61917    176367.23    176367.23   -157.01994   -157.01994 
Loop time of 91.6336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.454 hours/ns, 10.913 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.307     | 90.307     | 90.307     |   0.0 | 98.55
Neigh   | 0.631      | 0.631      | 0.631      |   0.0 |  0.69
Comm    | 0.18072    | 0.18072    | 0.18072    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.42457    | 0.42457    | 0.42457    |   0.0 |  0.46
Other   |            | 0.09057    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519578
Ave neighs/atom = 379.894
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"
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
176177.780382326

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0