# 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 3.6150126680731782*${_u_distance}
variable latticeconst_converted equal 3.6150126680731782*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61501266807318
Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150127 36.150127 36.150127)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.003 seconds

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


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 47242.1300244323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.1300244323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.1300244323 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15     47242.13     47242.13    3659.8232    3659.8232 
    1000   -13832.522   -13832.522   -13999.389   -13999.389    322.81691    322.81691    47970.062    47970.062   -1719.8321   -1719.8321 
Loop time of 164.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.658 hours/ns, 6.084 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.01     | 164.01     | 164.01     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071613   | 0.071613   | 0.071613   |   0.0 |  0.04
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.26776    | 0.26776    | 0.26776    |   0.0 |  0.16
Other   |            | 0.01821    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13832.522   -13832.522   -13999.389   -13999.389    322.81691    322.81691    47970.062    47970.062   -1719.8321   -1719.8321 
    2000   -13840.886   -13840.886   -14007.178   -14007.178    321.70339    321.70339    47918.451    47918.451   -1021.1394   -1021.1394 
Loop time of 201.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.923 hours/ns, 4.967 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.97     | 200.97     | 200.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037406   | 0.037406   | 0.037406   |   0.0 |  0.02
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27628    | 0.27628    | 0.27628    |   0.0 |  0.14
Other   |            | 0.03834    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531048.0 ave      531048 max      531048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531048
Ave neighs/atom = 132.76200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13840.886   -13840.886   -14007.178   -14007.178    321.70339    321.70339    47918.451    47918.451   -1021.1394   -1021.1394 
    3000   -13837.383   -13837.383   -13998.815   -13998.815    312.30169    312.30169    47866.981    47866.981    1055.0461    1055.0461 
Loop time of 231.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.278 hours/ns, 4.321 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.93     | 230.93     | 230.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.04
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.3366     | 0.3366     | 0.3366     |   0.0 |  0.15
Other   |            | 0.03848    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      532324.0 ave      532324 max      532324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532324
Ave neighs/atom = 133.08100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13837.383   -13837.383   -13998.815   -13998.815    312.30169    312.30169    47866.981    47866.981    1055.0461    1055.0461 
    4000   -13840.605   -13840.605   -14000.399   -14000.399    309.13316    309.13316    47899.179    47899.179   -63.561055   -63.561055 
Loop time of 229.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.742 hours/ns, 4.358 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    | 229.06     | 229.06     | 229.06     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078266   | 0.078266   | 0.078266   |   0.0 |  0.03
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.31722    | 0.31722    | 0.31722    |   0.0 |  0.14
Other   |            | 0.01815    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531600.0 ave      531600 max      531600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531600
Ave neighs/atom = 132.90000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13840.605   -13840.605   -14000.399   -14000.399    309.13316    309.13316    47899.179    47899.179   -63.561055   -63.561055 
    5000   -13837.024   -13837.024   -14001.218   -14001.218    317.64528    317.64528    47902.739    47902.739   -85.030215   -85.030215 
Loop time of 234.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 65.101 hours/ns, 4.267 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    | 234.02     | 234.02     | 234.02     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077385   | 0.077385   | 0.077385   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.24668    | 0.24668    | 0.24668    |   0.0 |  0.11
Other   |            | 0.01809    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531886.0 ave      531886 max      531886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531886
Ave neighs/atom = 132.97150
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 = 315.536438110477, Press = -424.390511587253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13837.024   -13837.024   -14001.218   -14001.218    317.64528    317.64528    47902.739    47902.739   -85.030215   -85.030215 
    6000   -13839.834   -13839.834   -13999.873   -13999.873    309.60592    309.60592    47877.755    47877.755    649.83229    649.83229 
Loop time of 229.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.693 hours/ns, 4.361 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    | 228.82     | 228.82     | 228.82     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057909   | 0.057909   | 0.057909   |   0.0 |  0.03
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.35889    | 0.35889    | 0.35889    |   0.0 |  0.16
Other   |            | 0.05826    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531762.0 ave      531762 max      531762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531762
Ave neighs/atom = 132.94050
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 = 312.508517880987, Press = -3.56062769711549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13839.834   -13839.834   -13999.873   -13999.873    309.60592    309.60592    47877.755    47877.755    649.83229    649.83229 
    7000    -13839.34    -13839.34   -14001.165   -14001.165    313.05962    313.05962    47933.746    47933.746   -1101.1375   -1101.1375 
Loop time of 231.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.214 hours/ns, 4.326 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.64     | 230.64     | 230.64     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063042   | 0.063042   | 0.063042   |   0.0 |  0.03
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.37548    | 0.37548    | 0.37548    |   0.0 |  0.16
Other   |            | 0.09108    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531684.0 ave      531684 max      531684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531684
Ave neighs/atom = 132.92100
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 = 313.187542228153, Press = -17.0058325471884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13839.34    -13839.34   -14001.165   -14001.165    313.05962    313.05962    47933.746    47933.746   -1101.1375   -1101.1375 
    8000   -13834.762   -13834.762   -14001.348   -14001.348    322.27332    322.27332     47852.14     47852.14    1342.3273    1342.3273 
Loop time of 212.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.090 hours/ns, 4.701 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.2      | 212.2      | 212.2      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037259   | 0.037259   | 0.037259   |   0.0 |  0.02
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.45148    | 0.45148    | 0.45148    |   0.0 |  0.21
Other   |            | 0.03847    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531682.0 ave      531682 max      531682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531682
Ave neighs/atom = 132.92050
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 = 313.207501684839, Press = -14.8227160564042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13834.762   -13834.762   -14001.348   -14001.348    322.27332    322.27332     47852.14     47852.14    1342.3273    1342.3273 
    9000   -13840.978   -13840.978   -14002.184   -14002.184    311.86501    311.86501    47889.818    47889.818     117.2669     117.2669 
Loop time of 212.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.077 hours/ns, 4.702 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.33     | 212.33     | 212.33     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068172   | 0.068172   | 0.068172   |   0.0 |  0.03
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.24248    | 0.24248    | 0.24248    |   0.0 |  0.11
Other   |            | 0.03793    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531988.0 ave      531988 max      531988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531988
Ave neighs/atom = 132.99700
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 = 313.584480924218, Press = 15.2164276490946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13840.978   -13840.978   -14002.184   -14002.184    311.86501    311.86501    47889.818    47889.818     117.2669     117.2669 
   10000   -13837.549   -13837.549   -13999.727   -13999.727    313.74391    313.74391    47949.557    47949.557   -1336.4749   -1336.4749 
Loop time of 202.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.370 hours/ns, 4.928 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.58     | 202.58     | 202.58     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077392   | 0.077392   | 0.077392   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.21818    | 0.21818    | 0.21818    |   0.0 |  0.11
Other   |            | 0.058      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      532148.0 ave      532148 max      532148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532148
Ave neighs/atom = 133.03700
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 = 313.551234578633, Press = -9.62824726910922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13837.549   -13837.549   -13999.727   -13999.727    313.74391    313.74391    47949.557    47949.557   -1336.4749   -1336.4749 
   11000   -13843.056   -13843.056   -14003.224   -14003.224    309.85569    309.85569    47850.644    47850.644    1108.5524    1108.5524 
Loop time of 210.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.411 hours/ns, 4.756 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.89     | 209.89     | 209.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077574   | 0.077574   | 0.077574   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.2953     | 0.2953     | 0.2953     |   0.0 |  0.14
Other   |            | 0.01822    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531440.0 ave      531440 max      531440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531440
Ave neighs/atom = 132.86000
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 = 313.373459216908, Press = -4.36458688095094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13843.056   -13843.056   -14003.224   -14003.224    309.85569    309.85569    47850.644    47850.644    1108.5524    1108.5524 
   12000   -13836.188   -13836.188   -14001.655   -14001.655    320.10837    320.10837    47921.655    47921.655   -666.27656   -666.27656 
Loop time of 203.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.495 hours/ns, 4.917 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.97     | 202.97     | 202.97     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057785   | 0.057785   | 0.057785   |   0.0 |  0.03
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.34086    | 0.34086    | 0.34086    |   0.0 |  0.17
Other   |            | 0.01808    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531996.0 ave      531996 max      531996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531996
Ave neighs/atom = 132.99900
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 = 313.24605585441, Press = 1.00350698726109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13836.188   -13836.188   -14001.655   -14001.655    320.10837    320.10837    47921.655    47921.655   -666.27656   -666.27656 
   13000   -13841.126   -13841.126   -14001.004   -14001.004    309.29484    309.29484    47900.709    47900.709   -124.96685   -124.96685 
Loop time of 208.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 58.013 hours/ns, 4.788 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.39     | 208.39     | 208.39     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085235   | 0.085235   | 0.085235   |   0.0 |  0.04
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.35479    | 0.35479    | 0.35479    |   0.0 |  0.17
Other   |            | 0.01835    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531616.0 ave      531616 max      531616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531616
Ave neighs/atom = 132.90400
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 = 313.056796778548, Press = -6.90210446907293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13841.126   -13841.126   -14001.004   -14001.004    309.29484    309.29484    47900.709    47900.709   -124.96685   -124.96685 
   14000   -13837.513   -13837.513   -13999.783   -13999.783    313.92371    313.92371      47782.7      47782.7    3421.4957    3421.4957 
Loop time of 203.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.632 hours/ns, 4.905 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.55     | 203.55     | 203.55     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038127   | 0.038127   | 0.038127   |   0.0 |  0.02
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.26887    | 0.26887    | 0.26887    |   0.0 |  0.13
Other   |            | 0.01789    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531682.0 ave      531682 max      531682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531682
Ave neighs/atom = 132.92050
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 = 312.924905344276, Press = 2.08368610691535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13837.513   -13837.513   -13999.783   -13999.783    313.92371    313.92371      47782.7      47782.7    3421.4957    3421.4957 
   15000    -13837.39    -13837.39   -13997.727   -13997.727    310.18211    310.18211    47966.568    47966.568   -1735.7346   -1735.7346 
Loop time of 200.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.776 hours/ns, 4.980 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.39     | 200.39     | 200.39     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057764   | 0.057764   | 0.057764   |   0.0 |  0.03
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.32995    | 0.32995    | 0.32995    |   0.0 |  0.16
Other   |            | 0.01789    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      532292.0 ave      532292 max      532292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532292
Ave neighs/atom = 133.07300
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 = 312.768518085529, Press = 2.25633230352879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13837.39    -13837.39   -13997.727   -13997.727    310.18211    310.18211    47966.568    47966.568   -1735.7346   -1735.7346 
   16000   -13840.791   -13840.791   -14001.392   -14001.392    310.69347    310.69347    47902.619    47902.619    -184.5614    -184.5614 
Loop time of 209.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.284 hours/ns, 4.766 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.39     | 209.39     | 209.39     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10747    | 0.10747    | 0.10747    |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.31094    | 0.31094    | 0.31094    |   0.0 |  0.15
Other   |            | 0.01824    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531142.0 ave      531142 max      531142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531142
Ave neighs/atom = 132.78550
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 = 312.787263445853, Press = -5.87798560203535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13840.791   -13840.791   -14001.392   -14001.392    310.69347    310.69347    47902.619    47902.619    -184.5614    -184.5614 
   17000   -13838.742   -13838.742   -14000.281   -14000.281    312.50955    312.50955    47852.006    47852.006    1326.6352    1326.6352 
Loop time of 197.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.772 hours/ns, 5.071 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.72     | 196.72     | 196.72     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098426   | 0.098426   | 0.098426   |   0.0 |  0.05
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.3468     | 0.3468     | 0.3468     |   0.0 |  0.18
Other   |            | 0.01803    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531766.0 ave      531766 max      531766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531766
Ave neighs/atom = 132.94150
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47898.3696308732

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0