# 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 3.6336620748043056*${_u_distance}
variable latticeconst_converted equal 3.6336620748043056*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63366207480431
Lattice spacing in x,y,z = 3.63366 3.63366 3.63366
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000360012 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_Cu__MO_529419924683_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47977.0574731016    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47977.0574731016*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47977.0574731016 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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16264.992   -16264.992   -16406.186   -16406.186       273.15       273.15    47977.057    47977.057    3143.4111    3143.4111 
    1000   -16117.074   -16117.074   -16264.184   -16264.184    284.59306    284.59306    48856.393    48856.393   -1502.4058   -1502.4058 
Loop time of 1954.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.044 ns/day, 542.844 hours/ns, 0.512 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1953.5     | 1953.5     | 1953.5     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092201   | 0.092201   | 0.092201   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58889    | 0.58889    | 0.58889    |   0.0 |  0.03
Other   |            | 0.02823    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16117.074   -16117.074   -16264.184   -16264.184    284.59306    284.59306    48856.393    48856.393   -1502.4058   -1502.4058 
    2000   -16130.107   -16130.107   -16266.727   -16266.727    264.30012    264.30012    48792.025    48792.025    -357.0104    -357.0104 
Loop time of 1930.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 536.369 hours/ns, 0.518 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1930.1     | 1930.1     | 1930.1     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14754    | 0.14754    | 0.14754    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.64443    | 0.64443    | 0.64443    |   0.0 |  0.03
Other   |            | 0.03815    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5837 ave 5837 max 5837 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:  238284 ave 238284 max 238284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238284
Ave neighs/atom = 59.571
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16130.107   -16130.107   -16266.727   -16266.727    264.30012    264.30012    48792.025    48792.025    -357.0104    -357.0104 
    3000   -16121.643   -16121.643   -16265.201   -16265.201    277.72157    277.72157    48814.969    48814.969    -571.1483    -571.1483 
Loop time of 1884.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 523.378 hours/ns, 0.531 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1883.5     | 1883.5     | 1883.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067221   | 0.067221   | 0.067221   |   0.0 |  0.00
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56883    | 0.56883    | 0.56883    |   0.0 |  0.03
Other   |            | 0.01833    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5830 ave 5830 max 5830 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:  239560 ave 239560 max 239560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239560
Ave neighs/atom = 59.89
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16121.643   -16121.643   -16265.201   -16265.201    277.72157    277.72157    48814.969    48814.969    -571.1483    -571.1483 
    4000   -16126.397   -16126.397   -16265.741   -16265.741    269.57069    269.57069    48783.557    48783.557    122.55309    122.55309 
Loop time of 1943.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.044 ns/day, 539.790 hours/ns, 0.515 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1942.5     | 1942.5     | 1942.5     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087211   | 0.087211   | 0.087211   |   0.0 |  0.00
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.56896    | 0.56896    | 0.56896    |   0.0 |  0.03
Other   |            | 0.1108     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5831 ave 5831 max 5831 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:  239236 ave 239236 max 239236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239236
Ave neighs/atom = 59.809
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16126.397   -16126.397   -16265.741   -16265.741    269.57069    269.57069    48783.557    48783.557    122.55309    122.55309 
    5000   -16125.486   -16125.486   -16267.576   -16267.576    274.88259    274.88259    48822.919    48822.919   -1171.3096   -1171.3096 
Loop time of 1910.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 530.771 hours/ns, 0.523 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1909.9     | 1909.9     | 1909.9     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15715    | 0.15715    | 0.15715    |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.64277    | 0.64277    | 0.64277    |   0.0 |  0.03
Other   |            | 0.03857    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239030 ave 239030 max 239030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239030
Ave neighs/atom = 59.7575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.822849082021, Press = -267.455244736722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16125.486   -16125.486   -16267.576   -16267.576    274.88259    274.88259    48822.919    48822.919   -1171.3096   -1171.3096 
    6000   -16122.086   -16122.086   -16265.972   -16265.972    278.35542    278.35542    48828.086    48828.086   -1035.1854   -1035.1854 
Loop time of 1861.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 517.212 hours/ns, 0.537 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1861.1     | 1861.1     | 1861.1     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29773    | 0.29773    | 0.29773    |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51047    | 0.51047    | 0.51047    |   0.0 |  0.03
Other   |            | 0.07573    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  238482 ave 238482 max 238482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238482
Ave neighs/atom = 59.6205
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 = 272.567463866752, Press = 41.4960314295844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16122.086   -16122.086   -16265.972   -16265.972    278.35542    278.35542    48828.086    48828.086   -1035.1854   -1035.1854 
    7000   -16127.162   -16127.162   -16267.103   -16267.103    270.72511    270.72511    48729.814    48729.814    1495.2842    1495.2842 
Loop time of 1113.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 309.382 hours/ns, 0.898 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1113.4     | 1113.4     | 1113.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087139   | 0.087139   | 0.087139   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23327    | 0.23327    | 0.23327    |   0.0 |  0.02
Other   |            | 0.04802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5827 ave 5827 max 5827 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:  238740 ave 238740 max 238740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238740
Ave neighs/atom = 59.685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.108544911917, Press = 20.6842282146136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16127.162   -16127.162   -16267.103   -16267.103    270.72511    270.72511    48729.814    48729.814    1495.2842    1495.2842 
    8000   -16123.392   -16123.392   -16264.149   -16264.149    272.30503    272.30503    48788.421    48788.421    268.69762    268.69762 
Loop time of 1109.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.262 hours/ns, 0.901 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1109.3     | 1109.3     | 1109.3     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07715    | 0.07715    | 0.07715    |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32627    | 0.32627    | 0.32627    |   0.0 |  0.03
Other   |            | 0.03792    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5837 ave 5837 max 5837 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:  239858 ave 239858 max 239858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239858
Ave neighs/atom = 59.9645
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 = 272.997474786277, Press = -5.79269769458809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16123.392   -16123.392   -16264.149   -16264.149    272.30503    272.30503    48788.421    48788.421    268.69762    268.69762 
    9000   -16127.894   -16127.894   -16270.221   -16270.221    275.34166    275.34166    48797.632    48797.632   -903.24084   -903.24084 
Loop time of 1111.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.765 hours/ns, 0.900 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1111       | 1111       | 1111       |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07715    | 0.07715    | 0.07715    |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41269    | 0.41269    | 0.41269    |   0.0 |  0.04
Other   |            | 0.05788    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5837 ave 5837 max 5837 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:  239362 ave 239362 max 239362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239362
Ave neighs/atom = 59.8405
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 = 272.595287349796, Press = 9.13790232856523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16127.894   -16127.894   -16270.221   -16270.221    275.34166    275.34166    48797.632    48797.632   -903.24084   -903.24084 
   10000   -16122.622   -16122.622   -16266.822   -16266.822    278.96441    278.96441    48733.017    48733.017     1532.868     1532.868 
Loop time of 1117.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.077 ns/day, 310.375 hours/ns, 0.895 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1117       | 1117       | 1117       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097213   | 0.097213   | 0.097213   |   0.0 |  0.01
Output  | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.00
Modify  | 0.25321    | 0.25321    | 0.25321    |   0.0 |  0.02
Other   |            | 0.0383     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5833 ave 5833 max 5833 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:  238566 ave 238566 max 238566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238566
Ave neighs/atom = 59.6415
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 = 272.868088550568, Press = 3.44619209829509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16122.622   -16122.622   -16266.822   -16266.822    278.96441    278.96441    48733.017    48733.017     1532.868     1532.868 
   11000    -16127.14    -16127.14   -16266.435   -16266.435    269.47538    269.47538    48773.724    48773.724    252.19511    252.19511 
Loop time of 1111.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.710 hours/ns, 0.900 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1110.8     | 1110.8     | 1110.8     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11744    | 0.11744    | 0.11744    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44336    | 0.44336    | 0.44336    |   0.0 |  0.04
Other   |            | 0.03809    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5835 ave 5835 max 5835 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:  239684 ave 239684 max 239684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239684
Ave neighs/atom = 59.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.137756514238, Press = -4.21098675887033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -16127.14    -16127.14   -16266.435   -16266.435    269.47538    269.47538    48773.724    48773.724    252.19511    252.19511 
   12000   -16121.769   -16121.769   -16265.472   -16265.472    278.00387    278.00387     48843.22     48843.22   -1430.3935   -1430.3935 
Loop time of 1089.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 302.607 hours/ns, 0.918 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1088.9     | 1088.9     | 1088.9     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097144   | 0.097144   | 0.097144   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32939    | 0.32939    | 0.32939    |   0.0 |  0.03
Other   |            | 0.03807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239448 ave 239448 max 239448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239448
Ave neighs/atom = 59.862
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.22597140731, Press = 2.43506103781315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16121.769   -16121.769   -16265.472   -16265.472    278.00387    278.00387     48843.22     48843.22   -1430.3935   -1430.3935 
   13000   -16125.511   -16125.511   -16266.521   -16266.521     272.7936     272.7936    48684.384    48684.384    2854.2081    2854.2081 
Loop time of 1060.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 294.464 hours/ns, 0.943 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1059.7     | 1059.7     | 1059.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096885   | 0.096885   | 0.096885   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2532     | 0.2532     | 0.2532     |   0.0 |  0.02
Other   |            | 0.05808    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5834 ave 5834 max 5834 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:  238750 ave 238750 max 238750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238750
Ave neighs/atom = 59.6875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.272395961076, Press = 1.31342689903792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16125.511   -16125.511   -16266.521   -16266.521     272.7936     272.7936    48684.384    48684.384    2854.2081    2854.2081 
   14000   -16123.811   -16123.811   -16264.787   -16264.787    272.72768    272.72768    48808.108    48808.108   -382.26403   -382.26403 
Loop time of 1060.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.081 ns/day, 294.647 hours/ns, 0.943 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1060.2     | 1060.2     | 1060.2     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077021   | 0.077021   | 0.077021   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.3648     | 0.3648     | 0.3648     |   0.0 |  0.03
Other   |            | 0.05801    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5836 ave 5836 max 5836 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:  240202 ave 240202 max 240202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240202
Ave neighs/atom = 60.0505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.182973580465, Press = -2.88198217417024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16123.811   -16123.811   -16264.787   -16264.787    272.72768    272.72768    48808.108    48808.108   -382.26403   -382.26403 
   15000    -16127.14    -16127.14   -16267.146   -16267.146    270.85137    270.85137    48769.534    48769.534    302.47365    302.47365 
Loop time of 1058.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 293.914 hours/ns, 0.945 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1057.7     | 1057.7     | 1057.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067009   | 0.067009   | 0.067009   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33339    | 0.33339    | 0.33339    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  239518 ave 239518 max 239518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239518
Ave neighs/atom = 59.8795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48787.5891783112

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0