# 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 = 0.00274587 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -3407.0189   -3407.0189    -3487.934    -3487.934       313.15       313.15    127602.44    127602.44    677.31296    677.31296 
    1000   -3310.6852   -3310.6852   -3397.3675   -3397.3675    335.46913    335.46913    130789.62    130789.62    169.77533    169.77533 
Loop time of 58.0816 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.488 ns/day, 16.134 hours/ns, 17.217 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.415     | 57.415     | 57.415     |   0.0 | 98.85
Neigh   | 0.27757    | 0.27757    | 0.27757    |   0.0 |  0.48
Comm    | 0.12379    | 0.12379    | 0.12379    |   0.0 |  0.21
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.24795    | 0.24795    | 0.24795    |   0.0 |  0.43
Other   |            | 0.01761    |            |       |  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:  868462 ave 868462 max 868462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868462
Ave neighs/atom = 434.231
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 = 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   -3310.6852   -3310.6852   -3397.3675   -3397.3675    335.46913    335.46913    130789.62    130789.62    169.77533    169.77533 
    2000   -3318.6321   -3318.6321   -3398.8959   -3398.8959     310.6293     310.6293    131010.79    131010.79   -67.209626   -67.209626 
Loop time of 46.0346 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.877 ns/day, 12.787 hours/ns, 21.723 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.56      | 45.56      | 45.56      |   0.0 | 98.97
Neigh   | 0.23174    | 0.23174    | 0.23174    |   0.0 |  0.50
Comm    | 0.08763    | 0.08763    | 0.08763    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.13694    | 0.13694    | 0.13694    |   0.0 |  0.30
Other   |            | 0.01811    |            |       |  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:  868364 ave 868364 max 868364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868364
Ave neighs/atom = 434.182
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 = 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   -3318.6321   -3318.6321   -3398.8959   -3398.8959     310.6293     310.6293    131010.79    131010.79   -67.209626   -67.209626 
    3000   -3321.6954   -3321.6954    -3404.265    -3404.265    319.55299    319.55299    130935.73    130935.73   -98.719555   -98.719555 
Loop time of 45.1178 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.915 ns/day, 12.533 hours/ns, 22.164 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.513     | 44.513     | 44.513     |   0.0 | 98.66
Neigh   | 0.28389    | 0.28389    | 0.28389    |   0.0 |  0.63
Comm    | 0.14133    | 0.14133    | 0.14133    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16156    | 0.16156    | 0.16156    |   0.0 |  0.36
Other   |            | 0.018      |            |       |  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:  866412 ave 866412 max 866412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866412
Ave neighs/atom = 433.206
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 = 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   -3321.6954   -3321.6954    -3404.265    -3404.265    319.55299    319.55299    130935.73    130935.73   -98.719555   -98.719555 
    4000   -3327.4791   -3327.4791   -3408.1411   -3408.1411    312.17047    312.17047    130665.42    130665.42    3.9281952    3.9281952 
Loop time of 46.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.891 hours/ns, 21.548 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.859     | 45.859     | 45.859     |   0.0 | 98.82
Neigh   | 0.2538     | 0.2538     | 0.2538     |   0.0 |  0.55
Comm    | 0.098828   | 0.098828   | 0.098828   |   0.0 |  0.21
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.1612     | 0.1612     | 0.1612     |   0.0 |  0.35
Other   |            | 0.0358     |            |       |  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:  865920 ave 865920 max 865920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865920
Ave neighs/atom = 432.96
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   -3327.4791   -3327.4791   -3408.1411   -3408.1411    312.17047    312.17047    130665.42    130665.42    3.9281952    3.9281952 
    5000   -3325.7051   -3325.7051   -3406.6328   -3406.6328    313.19853    313.19853    130642.19    130642.19    39.464757    39.464757 
Loop time of 45.1656 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.913 ns/day, 12.546 hours/ns, 22.141 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.576     | 44.576     | 44.576     |   0.0 | 98.70
Neigh   | 0.18267    | 0.18267    | 0.18267    |   0.0 |  0.40
Comm    | 0.09935    | 0.09935    | 0.09935    |   0.0 |  0.22
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27147    | 0.27147    | 0.27147    |   0.0 |  0.60
Other   |            | 0.03584    |            |       |  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:  865248 ave 865248 max 865248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865248
Ave neighs/atom = 432.624
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 = 310.654634655126, Press = -18.3074544657884
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   -3325.7051   -3325.7051   -3406.6328   -3406.6328    313.19853    313.19853    130642.19    130642.19    39.464757    39.464757 
    6000   -3325.1022   -3325.1022   -3404.8979   -3404.8979    308.81759    308.81759    130528.22    130528.22    143.44229    143.44229 
Loop time of 47.3954 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.823 ns/day, 13.165 hours/ns, 21.099 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    | 46.863     | 46.863     | 46.863     |   0.0 | 98.88
Neigh   | 0.22414    | 0.22414    | 0.22414    |   0.0 |  0.47
Comm    | 0.087079   | 0.087079   | 0.087079   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1691     | 0.1691     | 0.1691     |   0.0 |  0.36
Other   |            | 0.05219    |            |       |  0.11

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:  863596 ave 863596 max 863596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863596
Ave neighs/atom = 431.798
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 = 312.420234934133, Press = 5.98468046953693
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   -3325.1022   -3325.1022   -3404.8979   -3404.8979    308.81759    308.81759    130528.22    130528.22    143.44229    143.44229 
    7000   -3320.7055   -3320.7055   -3404.1225   -3404.1225    322.83246    322.83246    130840.38    130840.38   -24.293868   -24.293868 
Loop time of 50.7581 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.702 ns/day, 14.099 hours/ns, 19.701 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.152     | 50.152     | 50.152     |   0.0 | 98.81
Neigh   | 0.26227    | 0.26227    | 0.26227    |   0.0 |  0.52
Comm    | 0.12825    | 0.12825    | 0.12825    |   0.0 |  0.25
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.19744    | 0.19744    | 0.19744    |   0.0 |  0.39
Other   |            | 0.01802    |            |       |  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:  867008 ave 867008 max 867008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867008
Ave neighs/atom = 433.504
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 = 313.797993797376, Press = 3.60004220910633
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   -3320.7055   -3320.7055   -3404.1225   -3404.1225    322.83246    322.83246    130840.38    130840.38   -24.293868   -24.293868 
    8000   -3323.1909   -3323.1909   -3403.3136   -3403.3136     310.0829     310.0829    131209.15    131209.15   -291.31669   -291.31669 
Loop time of 50.9869 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.695 ns/day, 14.163 hours/ns, 19.613 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    | 50.371     | 50.371     | 50.371     |   0.0 | 98.79
Neigh   | 0.27177    | 0.27177    | 0.27177    |   0.0 |  0.53
Comm    | 0.10253    | 0.10253    | 0.10253    |   0.0 |  0.20
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.20544    | 0.20544    | 0.20544    |   0.0 |  0.40
Other   |            | 0.03647    |            |       |  0.07

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:  868560 ave 868560 max 868560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868560
Ave neighs/atom = 434.28
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 = 312.900716499187, Press = 3.03135725982699
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   -3323.1909   -3323.1909   -3403.3136   -3403.3136     310.0829     310.0829    131209.15    131209.15   -291.31669   -291.31669 
    9000   -3319.1817   -3319.1817   -3402.5772   -3402.5772    322.74932    322.74932    131191.61    131191.61   -237.42236   -237.42236 
Loop time of 46.477 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.516 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.967     | 45.967     | 45.967     |   0.0 | 98.90
Neigh   | 0.24357    | 0.24357    | 0.24357    |   0.0 |  0.52
Comm    | 0.08729    | 0.08729    | 0.08729    |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16132    | 0.16132    | 0.16132    |   0.0 |  0.35
Other   |            | 0.01793    |            |       |  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:  865620 ave 865620 max 865620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865620
Ave neighs/atom = 432.81
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 = 313.123310718721, Press = -2.04710671764049
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   -3319.1817   -3319.1817   -3402.5772   -3402.5772    322.74932    322.74932    131191.61    131191.61   -237.42236   -237.42236 
   10000   -3323.9289   -3323.9289   -3404.2243   -3404.2243    310.75152    310.75152    130586.32    130586.32    107.84422    107.84422 
Loop time of 51.6197 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.972     | 50.972     | 50.972     |   0.0 | 98.75
Neigh   | 0.22543    | 0.22543    | 0.22543    |   0.0 |  0.44
Comm    | 0.15875    | 0.15875    | 0.15875    |   0.0 |  0.31
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.24513    | 0.24513    | 0.24513    |   0.0 |  0.47
Other   |            | 0.01797    |            |       |  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:  865466 ave 865466 max 865466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865466
Ave neighs/atom = 432.733
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 = 313.645947313776, Press = -1.52664323616461
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   -3323.9289   -3323.9289   -3404.2243   -3404.2243    310.75152    310.75152    130586.32    130586.32    107.84422    107.84422 
   11000   -3324.3247   -3324.3247   -3406.1662   -3406.1662     316.7349     316.7349    130622.74    130622.74    79.513741    79.513741 
Loop time of 47.704 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.811 ns/day, 13.251 hours/ns, 20.963 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.169     | 47.169     | 47.169     |   0.0 | 98.88
Neigh   | 0.20696    | 0.20696    | 0.20696    |   0.0 |  0.43
Comm    | 0.10736    | 0.10736    | 0.10736    |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18504    | 0.18504    | 0.18504    |   0.0 |  0.39
Other   |            | 0.03609    |            |       |  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:  866792 ave 866792 max 866792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866792
Ave neighs/atom = 433.396
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 = 313.721074767584, Press = 0.218557755973335
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   -3324.3247   -3324.3247   -3406.1662   -3406.1662     316.7349     316.7349    130622.74    130622.74    79.513741    79.513741 
   12000   -3324.1929   -3324.1929   -3405.0901   -3405.0901    313.08052    313.08052    130811.69    130811.69   -49.706027   -49.706027 
Loop time of 51.7627 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.669 ns/day, 14.379 hours/ns, 19.319 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.214     | 51.214     | 51.214     |   0.0 | 98.94
Neigh   | 0.17494    | 0.17494    | 0.17494    |   0.0 |  0.34
Comm    | 0.10852    | 0.10852    | 0.10852    |   0.0 |  0.21
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.24754    | 0.24754    | 0.24754    |   0.0 |  0.48
Other   |            | 0.01797    |            |       |  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:  866342 ave 866342 max 866342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866342
Ave neighs/atom = 433.171
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 = 313.29301853219, Press = 0.852531983752098
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   -3324.1929   -3324.1929   -3405.0901   -3405.0901    313.08052    313.08052    130811.69    130811.69   -49.706027   -49.706027 
   13000   -3326.8709   -3326.8709   -3405.8208   -3405.8208    305.54438    305.54438    130941.56    130941.56   -172.60756   -172.60756 
Loop time of 50.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.696 ns/day, 14.148 hours/ns, 19.633 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.394     | 50.394     | 50.394     |   0.0 | 98.94
Neigh   | 0.17358    | 0.17358    | 0.17358    |   0.0 |  0.34
Comm    | 0.13007    | 0.13007    | 0.13007    |   0.0 |  0.26
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.21837    | 0.21837    | 0.21837    |   0.0 |  0.43
Other   |            | 0.01789    |            |       |  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:  866948 ave 866948 max 866948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866948
Ave neighs/atom = 433.474
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 = 313.303062507448, Press = -0.895315145683746
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   -3326.8709   -3326.8709   -3405.8208   -3405.8208    305.54438    305.54438    130941.56    130941.56   -172.60756   -172.60756 
   14000   -3323.8732   -3323.8732   -3405.5668   -3405.5668    316.16259    316.16259    130505.76    130505.76    166.34043    166.34043 
Loop time of 38.2293 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.260 ns/day, 10.619 hours/ns, 26.158 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.763     | 37.763     | 37.763     |   0.0 | 98.78
Neigh   | 0.17434    | 0.17434    | 0.17434    |   0.0 |  0.46
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.14809    | 0.14809    | 0.14809    |   0.0 |  0.39
Other   |            | 0.03097    |            |       |  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:  865390 ave 865390 max 865390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865390
Ave neighs/atom = 432.695
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 = 313.419969315339, Press = -1.9631769266841
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   -3323.8732   -3323.8732   -3405.5668   -3405.5668    316.16259    316.16259    130505.76    130505.76    166.34043    166.34043 
   15000   -3324.7404   -3324.7404   -3403.2692   -3403.2692    303.91452    303.91452     130203.2     130203.2    391.10954    391.10954 
Loop time of 39.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.212 ns/day, 10.849 hours/ns, 25.605 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.551     | 38.551     | 38.551     |   0.0 | 98.71
Neigh   | 0.22635    | 0.22635    | 0.22635    |   0.0 |  0.58
Comm    | 0.088399   | 0.088399   | 0.088399   |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17053    | 0.17053    | 0.17053    |   0.0 |  0.44
Other   |            | 0.01821    |            |       |  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:  869632 ave 869632 max 869632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869632
Ave neighs/atom = 434.816
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.392999599774, Press = 0.519847448786372
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   -3324.7404   -3324.7404   -3403.2692   -3403.2692    303.91452    303.91452     130203.2     130203.2    391.10954    391.10954 
   16000   -3324.2301   -3324.2301   -3404.1238   -3404.1238    309.19696    309.19696    130749.33    130749.33   0.88338621   0.88338621 
Loop time of 32.6716 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.645 ns/day, 9.075 hours/ns, 30.608 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.276     | 32.276     | 32.276     |   0.0 | 98.79
Neigh   | 0.16492    | 0.16492    | 0.16492    |   0.0 |  0.50
Comm    | 0.07809    | 0.07809    | 0.07809    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13389    | 0.13389    | 0.13389    |   0.0 |  0.41
Other   |            | 0.01813    |            |       |  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:  866214 ave 866214 max 866214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866214
Ave neighs/atom = 433.107
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 = 313.307050064588, Press = 0.872264926594835
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 
   16000   -3324.2301   -3324.2301   -3404.1238   -3404.1238    309.19696    309.19696    130749.33    130749.33   0.88338621   0.88338621 
   17000   -3322.4944   -3322.4944   -3404.4726   -3404.4726     317.2642     317.2642     130916.5     130916.5   -105.18351   -105.18351 
Loop time of 32.2285 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.681 ns/day, 8.952 hours/ns, 31.028 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.826     | 31.826     | 31.826     |   0.0 | 98.75
Neigh   | 0.17425    | 0.17425    | 0.17425    |   0.0 |  0.54
Comm    | 0.074402   | 0.074402   | 0.074402   |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13597    | 0.13597    | 0.13597    |   0.0 |  0.42
Other   |            | 0.01831    |            |       |  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:  863922 ave 863922 max 863922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863922
Ave neighs/atom = 431.961
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
130770.426248932

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0