# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
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 (35.577529 35.577529 35.577529)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58241.267   -58241.267   -58585.729   -58585.729       333.15       333.15    45032.633    45032.633    8170.1157    8170.1157 
    1000     -57865.8     -57865.8   -58205.693   -58205.693    328.73216    328.73216    45243.563    45243.563   -1451.1915   -1451.1915 
Loop time of 64.6297 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.337 ns/day, 17.953 hours/ns, 15.473 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.216     | 64.216     | 64.216     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05474    | 0.05474    | 0.05474    |   0.0 |  0.08
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.30827    | 0.30827    | 0.30827    |   0.0 |  0.48
Other   |            | 0.0503     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -57865.8     -57865.8   -58205.693   -58205.693    328.73216    328.73216    45243.563    45243.563   -1451.1915   -1451.1915 
    2000   -57901.245   -57901.245   -58228.722   -58228.722    316.72344    316.72344    45236.139    45236.139   -1065.8913   -1065.8913 
Loop time of 68.0742 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.566     | 67.566     | 67.566     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079407   | 0.079407   | 0.079407   |   0.0 |  0.12
Output  | 5.55e-05   | 5.55e-05   | 5.55e-05   |   0.0 |  0.00
Modify  | 0.38094    | 0.38094    | 0.38094    |   0.0 |  0.56
Other   |            | 0.04782    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8912.00 ave        8912 max        8912 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:      917372.0 ave      917372 max      917372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917372
Ave neighs/atom = 114.67150
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -57901.245   -57901.245   -58228.722   -58228.722    316.72344    316.72344    45236.139    45236.139   -1065.8913   -1065.8913 
    3000   -57886.318   -57886.318   -58223.091   -58223.091    325.71476    325.71476    45205.431    45205.431    1673.0735    1673.0735 
Loop time of 63.7858 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.355 ns/day, 17.718 hours/ns, 15.677 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.399     | 63.399     | 63.399     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05823    | 0.05823    | 0.05823    |   0.0 |  0.09
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.29647    | 0.29647    | 0.29647    |   0.0 |  0.46
Other   |            | 0.03185    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      919084.0 ave      919084 max      919084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919084
Ave neighs/atom = 114.88550
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -57886.318   -57886.318   -58223.091   -58223.091    325.71476    325.71476    45205.431    45205.431    1673.0735    1673.0735 
    4000    -57889.62    -57889.62    -58238.27    -58238.27    337.20119    337.20119    45221.304    45221.304    1001.8478    1001.8478 
Loop time of 71.0691 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.65      | 70.65      | 70.65      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061097   | 0.061097   | 0.061097   |   0.0 |  0.09
Output  | 5.31e-05   | 5.31e-05   | 5.31e-05   |   0.0 |  0.00
Modify  | 0.32443    | 0.32443    | 0.32443    |   0.0 |  0.46
Other   |            | 0.03301    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8917.00 ave        8917 max        8917 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:      919578.0 ave      919578 max      919578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919578
Ave neighs/atom = 114.94725
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -57889.62    -57889.62    -58238.27    -58238.27    337.20119    337.20119    45221.304    45221.304    1001.8478    1001.8478 
    5000   -57894.695   -57894.695    -58230.28    -58230.28    324.56528    324.56528    45244.842    45244.842   -2073.4596   -2073.4596 
Loop time of 64.8571 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.332 ns/day, 18.016 hours/ns, 15.419 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.448     | 64.448     | 64.448     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058388   | 0.058388   | 0.058388   |   0.0 |  0.09
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.31864    | 0.31864    | 0.31864    |   0.0 |  0.49
Other   |            | 0.03207    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8831.00 ave        8831 max        8831 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:      921084.0 ave      921084 max      921084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921084
Ave neighs/atom = 115.13550
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 = 332.751000607385, Press = 777.742870137365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -57894.695   -57894.695    -58230.28    -58230.28    324.56528    324.56528    45244.842    45244.842   -2073.4596   -2073.4596 
    6000   -57884.283   -57884.283   -58230.621   -58230.621    334.96543    334.96543    45186.756    45186.756    3884.2626    3884.2626 
Loop time of 65.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.314 ns/day, 18.262 hours/ns, 15.211 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.309     | 65.309     | 65.309     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058114   | 0.058114   | 0.058114   |   0.0 |  0.09
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.34373    | 0.34373    | 0.34373    |   0.0 |  0.52
Other   |            | 0.03214    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8816.00 ave        8816 max        8816 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:      919128.0 ave      919128 max      919128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919128
Ave neighs/atom = 114.89100
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 = 332.671210990917, Press = 140.500598005841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -57884.283   -57884.283   -58230.621   -58230.621    334.96543    334.96543    45186.756    45186.756    3884.2626    3884.2626 
    7000   -57896.668   -57896.668   -58238.196   -58238.196    330.31329    330.31329    45207.843    45207.843    1185.1256    1185.1256 
Loop time of 69.3899 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.245 ns/day, 19.275 hours/ns, 14.411 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.904     | 68.904     | 68.904     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059952   | 0.059952   | 0.059952   |   0.0 |  0.09
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.39354    | 0.39354    | 0.39354    |   0.0 |  0.57
Other   |            | 0.03238    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8816.00 ave        8816 max        8816 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:      921320.0 ave      921320 max      921320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921320
Ave neighs/atom = 115.16500
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 = 332.980167720123, Press = -18.14431589327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -57896.668   -57896.668   -58238.196   -58238.196    330.31329    330.31329    45207.843    45207.843    1185.1256    1185.1256 
    8000   -57885.892   -57885.892   -58231.404   -58231.404    334.16623    334.16623    45245.928    45245.928   -2547.5881   -2547.5881 
Loop time of 126.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.684 ns/day, 35.079 hours/ns, 7.919 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.34     | 125.34     | 125.34     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18496    | 0.18496    | 0.18496    |   0.0 |  0.15
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.62241    | 0.62241    | 0.62241    |   0.0 |  0.49
Other   |            | 0.1377     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8912.00 ave        8912 max        8912 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:      920614.0 ave      920614 max      920614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920614
Ave neighs/atom = 115.07675
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 = 333.071666264573, Press = 17.441928814117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -57885.892   -57885.892   -58231.404   -58231.404    334.16623    334.16623    45245.928    45245.928   -2547.5881   -2547.5881 
    9000   -57892.557   -57892.557   -58241.074   -58241.074    337.07247    337.07247     45210.95     45210.95    1392.4689    1392.4689 
Loop time of 125.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.687 ns/day, 34.952 hours/ns, 7.947 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.9      | 124.9      | 124.9      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1713     | 0.1713     | 0.1713     |   0.0 |  0.14
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.66024    | 0.66024    | 0.66024    |   0.0 |  0.52
Other   |            | 0.09341    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8843.00 ave        8843 max        8843 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:      918964.0 ave      918964 max      918964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918964
Ave neighs/atom = 114.87050
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 = 333.022304241743, Press = 26.8016631588124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -57892.557   -57892.557   -58241.074   -58241.074    337.07247    337.07247     45210.95     45210.95    1392.4689    1392.4689 
   10000   -57893.144   -57893.144   -58235.988   -58235.988    331.58594    331.58594    45208.768    45208.768    1226.3821    1226.3821 
Loop time of 124.751 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.653 hours/ns, 8.016 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.93     | 123.93     | 123.93     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068658   | 0.068658   | 0.068658   |   0.0 |  0.06
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.70435    | 0.70435    | 0.70435    |   0.0 |  0.56
Other   |            | 0.05258    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8852.00 ave        8852 max        8852 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:      920852.0 ave      920852 max      920852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920852
Ave neighs/atom = 115.10650
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 = 333.116883466257, Press = 1.73371835689718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -57893.144   -57893.144   -58235.988   -58235.988    331.58594    331.58594    45208.768    45208.768    1226.3821    1226.3821 
   11000   -57883.958   -57883.958    -58232.49    -58232.49    337.08723    337.08723    45260.369    45260.369   -3495.4446   -3495.4446 
Loop time of 122.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.053 hours/ns, 8.157 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    | 121.88     | 121.88     | 121.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.08
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.52984    | 0.52984    | 0.52984    |   0.0 |  0.43
Other   |            | 0.07724    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8871.00 ave        8871 max        8871 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:      920792.0 ave      920792 max      920792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920792
Ave neighs/atom = 115.09900
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 = 333.088037385141, Press = 9.02357143104302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -57883.958   -57883.958    -58232.49    -58232.49    337.08723    337.08723    45260.369    45260.369   -3495.4446   -3495.4446 
   12000   -57893.276   -57893.276   -58231.243   -58231.243    326.86931    326.86931    45193.721    45193.721    2682.3435    2682.3435 
Loop time of 122.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.898 hours/ns, 8.195 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.19     | 121.19     | 121.19     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.121      | 0.121      | 0.121      |   0.0 |  0.10
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.66493    | 0.66493    | 0.66493    |   0.0 |  0.54
Other   |            | 0.05307    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8819.00 ave        8819 max        8819 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:      917928.0 ave      917928 max      917928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917928
Ave neighs/atom = 114.74100
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 = 333.23895898448, Press = 28.09736510445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -57893.276   -57893.276   -58231.243   -58231.243    326.86931    326.86931    45193.721    45193.721    2682.3435    2682.3435 
   13000   -57894.212   -57894.212   -58238.012   -58238.012    332.51055    332.51055    45202.333    45202.333    2125.0957    2125.0957 
Loop time of 119.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.722 ns/day, 33.236 hours/ns, 8.358 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    | 118.87     | 118.87     | 118.87     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1011     | 0.1011     | 0.1011     |   0.0 |  0.08
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.62796    | 0.62796    | 0.62796    |   0.0 |  0.52
Other   |            | 0.05304    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8875.00 ave        8875 max        8875 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:      920968.0 ave      920968 max      920968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920968
Ave neighs/atom = 115.12100
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45222.6859354249

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0