# 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 3.615000009536743*${_u_distance}
variable latticeconst_converted equal 3.615000009536743*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500000953674
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.030515 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 EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_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 47241.6337488848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6337488848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6337488848 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.95
  ghost atom cutoff = 6.95
  binsize = 3.475, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.95
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.634    47241.634    2958.4962    2958.4962 
    1000   -13886.723   -13886.723   -14024.878   -14024.878    267.26904    267.26904    47847.431    47847.431    871.05212    871.05212 
Loop time of 19.3587 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.463 ns/day, 5.377 hours/ns, 51.656 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    | 18.931     | 18.931     | 18.931     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081648   | 0.081648   | 0.081648   |   0.0 |  0.42
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.32615    | 0.32615    | 0.32615    |   0.0 |  1.68
Other   |            | 0.02001    |            |       |  0.10

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13886.723   -13886.723   -14024.878   -14024.878    267.26904    267.26904    47847.431    47847.431    871.05212    871.05212 
    2000   -13898.935   -13898.935   -14028.517   -14028.517     250.6859     250.6859    47861.389    47861.389   -91.355825   -91.355825 
Loop time of 20.4532 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.224 ns/day, 5.681 hours/ns, 48.892 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.84      | 19.84      | 19.84      |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099946   | 0.099946   | 0.099946   |   0.0 |  0.49
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.47266    | 0.47266    | 0.47266    |   0.0 |  2.31
Other   |            | 0.04035    |            |       |  0.20

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:  523360 ave 523360 max 523360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523360
Ave neighs/atom = 130.84
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.935   -13898.935   -14028.517   -14028.517     250.6859     250.6859    47861.389    47861.389   -91.355825   -91.355825 
    3000   -13891.609   -13891.609   -14019.588   -14019.588    247.58347    247.58347    47911.807    47911.807   -532.95809   -532.95809 
Loop time of 20.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.270 ns/day, 5.621 hours/ns, 49.417 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.701     | 19.701     | 19.701     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14968    | 0.14968    | 0.14968    |   0.0 |  0.74
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36448    | 0.36448    | 0.36448    |   0.0 |  1.80
Other   |            | 0.02043    |            |       |  0.10

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:  523974 ave 523974 max 523974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523974
Ave neighs/atom = 130.994
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.609   -13891.609   -14019.588   -14019.588    247.58347    247.58347    47911.807    47911.807   -532.95809   -532.95809 
    4000   -13898.302   -13898.302   -14025.362   -14025.362    245.80654    245.80654    47863.516    47863.516    124.78222    124.78222 
Loop time of 19.7789 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.368 ns/day, 5.494 hours/ns, 50.559 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.327     | 19.327     | 19.327     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099553   | 0.099553   | 0.099553   |   0.0 |  0.50
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30193    | 0.30193    | 0.30193    |   0.0 |  1.53
Other   |            | 0.05029    |            |       |  0.25

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:  521962 ave 521962 max 521962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 521962
Ave neighs/atom = 130.49
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13898.302   -13898.302   -14025.362   -14025.362    245.80654    245.80654    47863.516    47863.516    124.78222    124.78222 
    5000   -13892.402   -13892.402   -14023.872   -14023.872    254.33714    254.33714    47847.373    47847.373    809.38166    809.38166 
Loop time of 19.6655 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.393 ns/day, 5.463 hours/ns, 50.851 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.224     | 19.224     | 19.224     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099523   | 0.099523   | 0.099523   |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32161    | 0.32161    | 0.32161    |   0.0 |  1.64
Other   |            | 0.01999    |            |       |  0.10

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:  523864 ave 523864 max 523864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523864
Ave neighs/atom = 130.966
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 = 256.007747856867, Press = 106.556096953947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13892.402   -13892.402   -14023.872   -14023.872    254.33714    254.33714    47847.373    47847.373    809.38166    809.38166 
    6000   -13898.622   -13898.622   -14027.926   -14027.926    250.14633    250.14633    47833.188    47833.188    731.14897    731.14897 
Loop time of 20.3917 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.237 ns/day, 5.664 hours/ns, 49.040 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.842     | 19.842     | 19.842     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11977    | 0.11977    | 0.11977    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.409      | 0.409      | 0.409      |   0.0 |  2.01
Other   |            | 0.02044    |            |       |  0.10

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:  522896 ave 522896 max 522896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522896
Ave neighs/atom = 130.724
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 = 253.176418860848, Press = -12.206115103549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.622   -13898.622   -14027.926   -14027.926    250.14633    250.14633    47833.188    47833.188    731.14897    731.14897 
    7000   -13893.018   -13893.018   -14023.345   -14023.345    252.12585    252.12585    47874.179    47874.179    145.65589    145.65589 
Loop time of 19.6486 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.397 ns/day, 5.458 hours/ns, 50.894 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    | 19.192     | 19.192     | 19.192     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080378   | 0.080378   | 0.080378   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33615    | 0.33615    | 0.33615    |   0.0 |  1.71
Other   |            | 0.03999    |            |       |  0.20

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:  523952 ave 523952 max 523952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523952
Ave neighs/atom = 130.988
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 = 253.236567854211, Press = -26.490178223919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13893.018   -13893.018   -14023.345   -14023.345    252.12585    252.12585    47874.179    47874.179    145.65589    145.65589 
    8000   -13897.656   -13897.656   -14026.541   -14026.541     249.3378     249.3378     47909.91     47909.91   -1341.4592   -1341.4592 
Loop time of 18.2382 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.737 ns/day, 5.066 hours/ns, 54.830 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.783     | 17.783     | 17.783     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059668   | 0.059668   | 0.059668   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37566    | 0.37566    | 0.37566    |   0.0 |  2.06
Other   |            | 0.02022    |            |       |  0.11

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:  522778 ave 522778 max 522778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522778
Ave neighs/atom = 130.695
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 = 253.006903745099, Press = -11.9865540265122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13897.656   -13897.656   -14026.541   -14026.541     249.3378     249.3378     47909.91     47909.91   -1341.4592   -1341.4592 
    9000   -13893.885   -13893.885   -14024.949   -14024.949    253.55214    253.55214    47883.466    47883.466    -372.0389    -372.0389 
Loop time of 20.1717 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.283 ns/day, 5.603 hours/ns, 49.574 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.703     | 19.703     | 19.703     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060037   | 0.060037   | 0.060037   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34808    | 0.34808    | 0.34808    |   0.0 |  1.73
Other   |            | 0.06036    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  522628 ave 522628 max 522628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522628
Ave neighs/atom = 130.657
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 = 252.897037711359, Press = 1.27748660605982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13893.885   -13893.885   -14024.949   -14024.949    253.55214    253.55214    47883.466    47883.466    -372.0389    -372.0389 
   10000   -13894.438   -13894.438   -14026.249   -14026.249    254.99847    254.99847    47860.631    47860.631    124.23843    124.23843 
Loop time of 19.3298 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.470 ns/day, 5.369 hours/ns, 51.734 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.903     | 18.903     | 18.903     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039694   | 0.039694   | 0.039694   |   0.0 |  0.21
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.34681    | 0.34681    | 0.34681    |   0.0 |  1.79
Other   |            | 0.04018    |            |       |  0.21

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:  522878 ave 522878 max 522878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522878
Ave neighs/atom = 130.72
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 = 252.745724356705, Press = 2.66787153806843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13894.438   -13894.438   -14026.249   -14026.249    254.99847    254.99847    47860.631    47860.631    124.23843    124.23843 
   11000   -13893.391   -13893.391   -14025.934   -14025.934    256.41219    256.41219     47846.92     47846.92     562.5422     562.5422 
Loop time of 19.1621 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.509 ns/day, 5.323 hours/ns, 52.186 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    | 18.706     | 18.706     | 18.706     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089418   | 0.089418   | 0.089418   |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34648    | 0.34648    | 0.34648    |   0.0 |  1.81
Other   |            | 0.02       |            |       |  0.10

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:  522790 ave 522790 max 522790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522790
Ave neighs/atom = 130.697
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 = 253.06573380105, Press = -0.624149521521332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13893.391   -13893.391   -14025.934   -14025.934    256.41219    256.41219     47846.92     47846.92     562.5422     562.5422 
   12000   -13892.971   -13892.971   -14025.714   -14025.714    256.80131    256.80131    47816.506    47816.506    1502.5169    1502.5169 
Loop time of 19.4085 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.452 ns/day, 5.391 hours/ns, 51.524 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.902     | 18.902     | 18.902     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059688   | 0.059688   | 0.059688   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38633    | 0.38633    | 0.38633    |   0.0 |  1.99
Other   |            | 0.06032    |            |       |  0.31

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:  523256 ave 523256 max 523256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523256
Ave neighs/atom = 130.814
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 = 253.141564073142, Press = -1.55613764690056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13892.971   -13892.971   -14025.714   -14025.714    256.80131    256.80131    47816.506    47816.506    1502.5169    1502.5169 
   13000    -13897.24    -13897.24   -14027.978   -14027.978    252.92277    252.92277    47824.023    47824.023    1023.7767    1023.7767 
Loop time of 19.8501 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.353 ns/day, 5.514 hours/ns, 50.378 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.374     | 19.374     | 19.374     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07979    | 0.07979    | 0.07979    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35607    | 0.35607    | 0.35607    |   0.0 |  1.79
Other   |            | 0.04011    |            |       |  0.20

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:  523628 ave 523628 max 523628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523628
Ave neighs/atom = 130.907
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 = 253.171825571957, Press = -5.14119018877777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13897.24    -13897.24   -14027.978   -14027.978    252.92277    252.92277    47824.023    47824.023    1023.7767    1023.7767 
   14000   -13894.247   -13894.247   -14026.281   -14026.281    255.42873    255.42873     47876.76     47876.76   -260.71006   -260.71006 
Loop time of 18.7391 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.611 ns/day, 5.205 hours/ns, 53.364 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    | 18.191     | 18.191     | 18.191     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14007    | 0.14007    | 0.14007    |   0.0 |  0.75
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3681     | 0.3681     | 0.3681     |   0.0 |  1.96
Other   |            | 0.04014    |            |       |  0.21

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:  524312 ave 524312 max 524312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524312
Ave neighs/atom = 131.078
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 = 253.180645621544, Press = -4.20014542855378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13894.247   -13894.247   -14026.281   -14026.281    255.42873    255.42873     47876.76     47876.76   -260.71006   -260.71006 
   15000   -13900.604   -13900.604   -14026.633   -14026.633    243.81097    243.81097    47859.458    47859.458    50.249056    50.249056 
Loop time of 19.5798 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.413 ns/day, 5.439 hours/ns, 51.073 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.038     | 19.038     | 19.038     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11947    | 0.11947    | 0.11947    |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36227    | 0.36227    | 0.36227    |   0.0 |  1.85
Other   |            | 0.05998    |            |       |  0.31

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:  523642 ave 523642 max 523642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523642
Ave neighs/atom = 130.911
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 = 253.024097625634, Press = -1.1055124131572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13900.604   -13900.604   -14026.633   -14026.633    243.81097    243.81097    47859.458    47859.458    50.249056    50.249056 
   16000   -13895.613   -13895.613   -14024.773   -14024.773    249.86931    249.86931    47870.952    47870.952   -55.642467   -55.642467 
Loop time of 19.6906 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.222     | 19.222     | 19.222     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089676   | 0.089676   | 0.089676   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35831    | 0.35831    | 0.35831    |   0.0 |  1.82
Other   |            | 0.02092    |            |       |  0.11

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:  523826 ave 523826 max 523826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523826
Ave neighs/atom = 130.957
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47867.9541479522

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0