# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.034461110830307*${_u_distance}
variable latticeconst_converted equal 5.034461110830307*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.03446111083031
Lattice spacing in x,y,z = 5.03446 5.03446 5.03446
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000673056 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

kim_interactions Ba
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004
pair_coeff * * Ba 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 127602.437759586    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 127602.437759586*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 127602.437759586 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18.9421
  ghost atom cutoff = 18.9421
  binsize = 9.47105, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.9421
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3417.3545   -3417.3545    -3487.934    -3487.934       273.15       273.15    127602.44    127602.44    590.79674    590.79674 
    1000   -3333.8009   -3333.8009   -3409.6468   -3409.6468    293.53144    293.53144    130862.35    130862.35   -198.74677   -198.74677 
Loop time of 42.1647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.712 hours/ns, 23.717 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.719     | 41.719     | 41.719     |   0.0 | 98.94
Neigh   | 0.16047    | 0.16047    | 0.16047    |   0.0 |  0.38
Comm    | 0.098582   | 0.098582   | 0.098582   |   0.0 |  0.23
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.16815    | 0.16815    | 0.16815    |   0.0 |  0.40
Other   |            | 0.01808    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870772 ave 870772 max 870772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870772
Ave neighs/atom = 435.386
Neighbor list builds = 4
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3333.8009   -3333.8009   -3409.6468   -3409.6468    293.53144    293.53144    130862.35    130862.35   -198.74677   -198.74677 
    2000   -3340.1653   -3340.1653   -3410.9248   -3410.9248    273.84673    273.84673    130290.52    130290.52    130.02481    130.02481 
Loop time of 45.8302 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.295     | 45.295     | 45.295     |   0.0 | 98.83
Neigh   | 0.20542    | 0.20542    | 0.20542    |   0.0 |  0.45
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.17699    | 0.17699    | 0.17699    |   0.0 |  0.39
Other   |            | 0.01924    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  871984 ave 871984 max 871984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871984
Ave neighs/atom = 435.992
Neighbor list builds = 4
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3340.1653   -3340.1653   -3410.9248   -3410.9248    273.84673    273.84673    130290.52    130290.52    130.02481    130.02481 
    3000   -3342.7959   -3342.7959   -3415.3068   -3415.3068    280.62478    280.62478     130478.3     130478.3   -72.013495   -72.013495 
Loop time of 46.9161 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.032 hours/ns, 21.315 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.391     | 46.391     | 46.391     |   0.0 | 98.88
Neigh   | 0.17455    | 0.17455    | 0.17455    |   0.0 |  0.37
Comm    | 0.11193    | 0.11193    | 0.11193    |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22058    | 0.22058    | 0.22058    |   0.0 |  0.47
Other   |            | 0.01831    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867942 ave 867942 max 867942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867942
Ave neighs/atom = 433.971
Neighbor list builds = 4
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3342.7959   -3342.7959   -3415.3068   -3415.3068    280.62478    280.62478     130478.3     130478.3   -72.013495   -72.013495 
    4000   -3349.0074   -3349.0074   -3419.3416   -3419.3416    272.20037    272.20037    130270.38    130270.38   -20.022609   -20.022609 
Loop time of 50.5536 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.709 ns/day, 14.043 hours/ns, 19.781 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.118     | 50.118     | 50.118     |   0.0 | 99.14
Neigh   | 0.19946    | 0.19946    | 0.19946    |   0.0 |  0.39
Comm    | 0.073585   | 0.073585   | 0.073585   |   0.0 |  0.15
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.13165    | 0.13165    | 0.13165    |   0.0 |  0.26
Other   |            | 0.03127    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868586 ave 868586 max 868586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868586
Ave neighs/atom = 434.293
Neighbor list builds = 4
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3349.0074   -3349.0074   -3419.3416   -3419.3416    272.20037    272.20037    130270.38    130270.38   -20.022609   -20.022609 
    5000   -3347.5239   -3347.5239    -3418.272    -3418.272    273.80252    273.80252    130180.89    130180.89    58.549202    58.549202 
Loop time of 44.5466 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.940 ns/day, 12.374 hours/ns, 22.448 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.165     | 44.165     | 44.165     |   0.0 | 99.14
Neigh   | 0.10923    | 0.10923    | 0.10923    |   0.0 |  0.25
Comm    | 0.095562   | 0.095562   | 0.095562   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15932    | 0.15932    | 0.15932    |   0.0 |  0.36
Other   |            | 0.01783    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866684 ave 866684 max 866684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866684
Ave neighs/atom = 433.342
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.717011839105, Press = 63.8907500432456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3347.5239   -3347.5239    -3418.272    -3418.272    273.80252    273.80252    130180.89    130180.89    58.549202    58.549202 
    6000   -3345.8148   -3345.8148   -3416.0079   -3416.0079     271.6548     271.6548    130612.53    130612.53   -201.24152   -201.24152 
Loop time of 46.1507 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.820 hours/ns, 21.668 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.627     | 45.627     | 45.627     |   0.0 | 98.87
Neigh   | 0.20569    | 0.20569    | 0.20569    |   0.0 |  0.45
Comm    | 0.085527   | 0.085527   | 0.085527   |   0.0 |  0.19
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.21458    | 0.21458    | 0.21458    |   0.0 |  0.46
Other   |            | 0.01764    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870734 ave 870734 max 870734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870734
Ave neighs/atom = 435.367
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.320291194519, Press = 0.983836583665626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3345.8148   -3345.8148   -3416.0079   -3416.0079     271.6548     271.6548    130612.53    130612.53   -201.24152   -201.24152 
    7000   -3342.3987   -3342.3987   -3415.6978   -3415.6978    283.67478    283.67478    129860.46    129860.46    359.77877    359.77877 
Loop time of 54.0235 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.599 ns/day, 15.007 hours/ns, 18.510 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.327     | 53.327     | 53.327     |   0.0 | 98.71
Neigh   | 0.26086    | 0.26086    | 0.26086    |   0.0 |  0.48
Comm    | 0.1674     | 0.1674     | 0.1674     |   0.0 |  0.31
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.23656    | 0.23656    | 0.23656    |   0.0 |  0.44
Other   |            | 0.03117    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867954 ave 867954 max 867954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867954
Ave neighs/atom = 433.977
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.963117488779, Press = 2.51458549534652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3342.3987   -3342.3987   -3415.6978   -3415.6978    283.67478    283.67478    129860.46    129860.46    359.77877    359.77877 
    8000   -3344.2976   -3344.2976   -3414.5991   -3414.5991    272.07398    272.07398    130827.19    130827.19   -323.14721   -323.14721 
Loop time of 43.2914 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.996 ns/day, 12.025 hours/ns, 23.099 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.743     | 42.743     | 42.743     |   0.0 | 98.73
Neigh   | 0.25448    | 0.25448    | 0.25448    |   0.0 |  0.59
Comm    | 0.10413    | 0.10413    | 0.10413    |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.17198    | 0.17198    | 0.17198    |   0.0 |  0.40
Other   |            | 0.01803    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  871680 ave 871680 max 871680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871680
Ave neighs/atom = 435.84
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.475142691257, Press = 2.11070007051179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3344.2976   -3344.2976   -3414.5991   -3414.5991    272.07398    272.07398    130827.19    130827.19   -323.14721   -323.14721 
    9000   -3341.7783   -3341.7783   -3412.9619   -3412.9619    275.48803    275.48803    130198.77    130198.77    151.09025    151.09025 
Loop time of 48.9126 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.766 ns/day, 13.587 hours/ns, 20.445 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.409     | 48.409     | 48.409     |   0.0 | 98.97
Neigh   | 0.15608    | 0.15608    | 0.15608    |   0.0 |  0.32
Comm    | 0.10579    | 0.10579    | 0.10579    |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.18419    | 0.18419    | 0.18419    |   0.0 |  0.38
Other   |            | 0.05717    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867966 ave 867966 max 867966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867966
Ave neighs/atom = 433.983
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.72966962686, Press = -0.0380528664388095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3341.7783   -3341.7783   -3412.9619   -3412.9619    275.48803    275.48803    130198.77    130198.77    151.09025    151.09025 
   10000   -3344.3722   -3344.3722   -3414.6941   -3414.6941    272.15308    272.15308    130444.25    130444.25   -69.078301   -69.078301 
Loop time of 43.0501 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.958 hours/ns, 23.229 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.51      | 42.51      | 42.51      |   0.0 | 98.74
Neigh   | 0.21725    | 0.21725    | 0.21725    |   0.0 |  0.50
Comm    | 0.13168    | 0.13168    | 0.13168    |   0.0 |  0.31
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.17344    | 0.17344    | 0.17344    |   0.0 |  0.40
Other   |            | 0.01808    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870272 ave 870272 max 870272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870272
Ave neighs/atom = 435.136
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.433103909855, Press = 2.22506086370616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3344.3722   -3344.3722   -3414.6941   -3414.6941    272.15308    272.15308    130444.25    130444.25   -69.078301   -69.078301 
   11000   -3344.4619   -3344.4619   -3415.2783   -3415.2783    274.06681    274.06681    130426.57    130426.57   -44.173579   -44.173579 
Loop time of 48.612 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.777 ns/day, 13.503 hours/ns, 20.571 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.139     | 48.139     | 48.139     |   0.0 | 99.03
Neigh   | 0.14645    | 0.14645    | 0.14645    |   0.0 |  0.30
Comm    | 0.11659    | 0.11659    | 0.11659    |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17795    | 0.17795    | 0.17795    |   0.0 |  0.37
Other   |            | 0.03158    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869816 ave 869816 max 869816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869816
Ave neighs/atom = 434.908
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.169624560042, Press = -0.832902290074414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3344.4619   -3344.4619   -3415.2783   -3415.2783    274.06681    274.06681    130426.57    130426.57   -44.173579   -44.173579 
   12000   -3343.3779   -3343.3779   -3415.8806   -3415.8806    280.59279    280.59279     130200.1     130200.1    101.00036    101.00036 
Loop time of 44.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.958 ns/day, 12.254 hours/ns, 22.668 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.571     | 43.571     | 43.571     |   0.0 | 98.76
Neigh   | 0.19906    | 0.19906    | 0.19906    |   0.0 |  0.45
Comm    | 0.13765    | 0.13765    | 0.13765    |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18978    | 0.18978    | 0.18978    |   0.0 |  0.43
Other   |            | 0.01894    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869930 ave 869930 max 869930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869930
Ave neighs/atom = 434.965
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.837386332315, Press = 1.99802622160813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3343.3779   -3343.3779   -3415.8806   -3415.8806    280.59279    280.59279     130200.1     130200.1    101.00036    101.00036 
   13000   -3345.2583   -3345.2583   -3415.7075   -3415.7075    272.64586    272.64586    130639.45    130639.45   -217.79497   -217.79497 
Loop time of 52.6645 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.641 ns/day, 14.629 hours/ns, 18.988 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.06      | 52.06      | 52.06      |   0.0 | 98.85
Neigh   | 0.27158    | 0.27158    | 0.27158    |   0.0 |  0.52
Comm    | 0.14372    | 0.14372    | 0.14372    |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.17056    | 0.17056    | 0.17056    |   0.0 |  0.32
Other   |            | 0.01842    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870270 ave 870270 max 870270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870270
Ave neighs/atom = 435.135
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.971207781189, Press = -0.66237452571882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3345.2583   -3345.2583   -3415.7075   -3415.7075    272.64586    272.64586    130639.45    130639.45   -217.79497   -217.79497 
   14000   -3343.4427   -3343.4427   -3413.8491   -3413.8491    272.47994    272.47994    129777.78    129777.78    431.83068    431.83068 
Loop time of 38.5684 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.240 ns/day, 10.713 hours/ns, 25.928 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.17      | 38.17      | 38.17      |   0.0 | 98.97
Neigh   | 0.1482     | 0.1482     | 0.1482     |   0.0 |  0.38
Comm    | 0.090574   | 0.090574   | 0.090574   |   0.0 |  0.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12849    | 0.12849    | 0.12849    |   0.0 |  0.33
Other   |            | 0.03112    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  863720 ave 863720 max 863720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863720
Ave neighs/atom = 431.86
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.943547366287, Press = 1.61465853081245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3343.4427   -3343.4427   -3413.8491   -3413.8491    272.47994    272.47994    129777.78    129777.78    431.83068    431.83068 
   15000    -3342.344    -3342.344   -3414.4542   -3414.4542    279.07378    279.07378    130864.61    130864.61   -329.72655   -329.72655 
Loop time of 35.5622 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.430 ns/day, 9.878 hours/ns, 28.120 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.188     | 35.188     | 35.188     |   0.0 | 98.95
Neigh   | 0.13275    | 0.13275    | 0.13275    |   0.0 |  0.37
Comm    | 0.07518    | 0.07518    | 0.07518    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14818    | 0.14818    | 0.14818    |   0.0 |  0.42
Other   |            | 0.01819    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  872962 ave 872962 max 872962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872962
Ave neighs/atom = 436.481
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.890181072838, Press = 0.649254783038694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -3342.344    -3342.344   -3414.4542   -3414.4542    279.07378    279.07378    130864.61    130864.61   -329.72655   -329.72655 
   16000   -3346.2739   -3346.2739   -3415.6526   -3415.6526    268.50249    268.50249    130033.61    130033.61    197.36065    197.36065 
Loop time of 36.4883 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.115     | 36.115     | 36.115     |   0.0 | 98.98
Neigh   | 0.14739    | 0.14739    | 0.14739    |   0.0 |  0.40
Comm    | 0.077168   | 0.077168   | 0.077168   |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13116    | 0.13116    | 0.13116    |   0.0 |  0.36
Other   |            | 0.01783    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866162 ave 866162 max 866162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866162
Ave neighs/atom = 433.081
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
130345.742571335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0