# 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 = 0.000619888 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -3412.1867   -3412.1867    -3487.934    -3487.934       293.15       293.15    127602.44    127602.44    634.05485    634.05485 
    1000   -3322.2933   -3322.2933   -3403.5643   -3403.5643    314.52713    314.52713    130826.69    130826.69   -15.962996   -15.962996 
Loop time of 42.9226 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.506     | 42.506     | 42.506     |   0.0 | 99.03
Neigh   | 0.19377    | 0.19377    | 0.19377    |   0.0 |  0.45
Comm    | 0.073722   | 0.073722   | 0.073722   |   0.0 |  0.17
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.31
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:  868306 ave 868306 max 868306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868306
Ave neighs/atom = 434.153
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   -3322.2933   -3322.2933   -3403.5643   -3403.5643    314.52713    314.52713    130826.69    130826.69   -15.962996   -15.962996 
    2000     -3329.47     -3329.47   -3404.8271   -3404.8271    291.63966    291.63966    130853.32    130853.32    -108.6138    -108.6138 
Loop time of 46.4994 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.916 hours/ns, 21.506 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.832     | 45.832     | 45.832     |   0.0 | 98.57
Neigh   | 0.32803    | 0.32803    | 0.32803    |   0.0 |  0.71
Comm    | 0.1084     | 0.1084     | 0.1084     |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.19474    | 0.19474    | 0.19474    |   0.0 |  0.42
Other   |            | 0.03594    |            |       |  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:  865718 ave 865718 max 865718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865718
Ave neighs/atom = 432.859
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     -3329.47     -3329.47   -3404.8271   -3404.8271    291.63966    291.63966    130853.32    130853.32    -108.6138    -108.6138 
    3000   -3332.1059   -3332.1059    -3409.933    -3409.933    301.19888    301.19888    130448.33    130448.33    92.880893    92.880893 
Loop time of 46.3223 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.865 ns/day, 12.867 hours/ns, 21.588 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    | 45.746     | 45.746     | 45.746     |   0.0 | 98.76
Neigh   | 0.26275    | 0.26275    | 0.26275    |   0.0 |  0.57
Comm    | 0.12528    | 0.12528    | 0.12528    |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.1702     | 0.1702     | 0.1702     |   0.0 |  0.37
Other   |            | 0.01787    |            |       |  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:  868280 ave 868280 max 868280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868280
Ave neighs/atom = 434.14
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   -3332.1059   -3332.1059    -3409.933    -3409.933    301.19888    301.19888    130448.33    130448.33    92.880893    92.880893 
    4000    -3338.368    -3338.368   -3413.7659   -3413.7659    291.79789    291.79789    130514.98    130514.98   -42.278456   -42.278456 
Loop time of 48.6161 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.777 ns/day, 13.504 hours/ns, 20.569 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.006     | 48.006     | 48.006     |   0.0 | 98.74
Neigh   | 0.27071    | 0.27071    | 0.27071    |   0.0 |  0.56
Comm    | 0.099869   | 0.099869   | 0.099869   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.20898    | 0.20898    | 0.20898    |   0.0 |  0.43
Other   |            | 0.03092    |            |       |  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:  864962 ave 864962 max 864962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 864962
Ave neighs/atom = 432.481
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 = 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    -3338.368    -3338.368   -3413.7659   -3413.7659    291.79789    291.79789    130514.98    130514.98   -42.278456   -42.278456 
    5000   -3336.6534   -3336.6534   -3412.3254   -3412.3254    292.85832    292.85832    130792.53    130792.53   -212.78991   -212.78991 
Loop time of 52.7548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.638 ns/day, 14.654 hours/ns, 18.956 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.096     | 52.096     | 52.096     |   0.0 | 98.75
Neigh   | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.68
Comm    | 0.086812   | 0.086812   | 0.086812   |   0.0 |  0.16
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18361    | 0.18361    | 0.18361    |   0.0 |  0.35
Other   |            | 0.03172    |            |       |  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:  863534 ave 863534 max 863534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863534
Ave neighs/atom = 431.767
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 = 291.243892684332, Press = -237.93836745994
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   -3336.6534   -3336.6534   -3412.3254   -3412.3254    292.85832    292.85832    130792.53    130792.53   -212.78991   -212.78991 
    6000   -3334.7647   -3334.7647   -3410.4596   -3410.4596    292.94684    292.94684    130014.67    130014.67    363.79671    363.79671 
Loop time of 50.8808 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.698 ns/day, 14.134 hours/ns, 19.654 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.368     | 50.368     | 50.368     |   0.0 | 98.99
Neigh   | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.41
Comm    | 0.10623    | 0.10623    | 0.10623    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14838    | 0.14838    | 0.14838    |   0.0 |  0.29
Other   |            | 0.04983    |            |       |  0.10

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:  865760 ave 865760 max 865760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865760
Ave neighs/atom = 432.88
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 = 292.409566343916, Press = -13.710342907544
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   -3334.7647   -3334.7647   -3410.4596   -3410.4596    292.94684    292.94684    130014.67    130014.67    363.79671    363.79671 
    7000    -3331.511    -3331.511   -3409.6849   -3409.6849    302.54121    302.54121    130711.66    130711.66   -82.459821   -82.459821 
Loop time of 54.6438 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.91      | 53.91      | 53.91      |   0.0 | 98.66
Neigh   | 0.35715    | 0.35715    | 0.35715    |   0.0 |  0.65
Comm    | 0.12766    | 0.12766    | 0.12766    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23075    | 0.23075    | 0.23075    |   0.0 |  0.42
Other   |            | 0.0181     |            |       |  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:  869722 ave 869722 max 869722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869722
Ave neighs/atom = 434.861
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 = 294.413290473234, Press = -0.697955621987591
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    -3331.511    -3331.511   -3409.6849   -3409.6849    302.54121    302.54121    130711.66    130711.66   -82.459821   -82.459821 
    8000    -3331.223    -3331.223   -3406.9861   -3406.9861    293.21095    293.21095    130873.05    130873.05   -167.88025   -167.88025 
Loop time of 51.2164 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.687 ns/day, 14.227 hours/ns, 19.525 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    | 50.651     | 50.651     | 50.651     |   0.0 | 98.90
Neigh   | 0.27077    | 0.27077    | 0.27077    |   0.0 |  0.53
Comm    | 0.11082    | 0.11082    | 0.11082    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15447    | 0.15447    | 0.15447    |   0.0 |  0.30
Other   |            | 0.02903    |            |       |  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:  864196 ave 864196 max 864196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 864196
Ave neighs/atom = 432.098
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 = 293.551421279948, Press = -4.01423287821312
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    -3331.223    -3331.223   -3406.9861   -3406.9861    293.21095    293.21095    130873.05    130873.05   -167.88025   -167.88025 
    9000   -3333.0995   -3333.0995   -3408.2865   -3408.2865    290.98161    290.98161    130536.69    130536.69    37.151661    37.151661 
Loop time of 46.438 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.534 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.798     | 45.798     | 45.798     |   0.0 | 98.62
Neigh   | 0.1801     | 0.1801     | 0.1801     |   0.0 |  0.39
Comm    | 0.14589    | 0.14589    | 0.14589    |   0.0 |  0.31
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.28337    | 0.28337    | 0.28337    |   0.0 |  0.61
Other   |            | 0.03083    |            |       |  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:  866504 ave 866504 max 866504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866504
Ave neighs/atom = 433.252
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 = 293.541753533541, Press = -3.94627564365426
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   -3333.0995   -3333.0995   -3408.2865   -3408.2865    290.98161    290.98161    130536.69    130536.69    37.151661    37.151661 
   10000   -3334.3538   -3334.3538   -3409.2558   -3409.2558    289.87825    289.87825     130468.1     130468.1    51.628105    51.628105 
Loop time of 42.2162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.727 hours/ns, 23.688 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.802     | 41.802     | 41.802     |   0.0 | 99.02
Neigh   | 0.17361    | 0.17361    | 0.17361    |   0.0 |  0.41
Comm    | 0.087065   | 0.087065   | 0.087065   |   0.0 |  0.21
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.12241    | 0.12241    | 0.12241    |   0.0 |  0.29
Other   |            | 0.03095    |            |       |  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:  866904 ave 866904 max 866904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866904
Ave neighs/atom = 433.452
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 = 293.222276218318, Press = -1.1997523889072
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   -3334.3538   -3334.3538   -3409.2558   -3409.2558    289.87825    289.87825     130468.1     130468.1    51.628105    51.628105 
   11000    -3334.248    -3334.248   -3410.5813   -3410.5813    295.41797    295.41797    130937.36    130937.36   -262.52052   -262.52052 
Loop time of 50.607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.707 ns/day, 14.058 hours/ns, 19.760 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.012     | 50.012     | 50.012     |   0.0 | 98.82
Neigh   | 0.22858    | 0.22858    | 0.22858    |   0.0 |  0.45
Comm    | 0.1355     | 0.1355     | 0.1355     |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.21293    | 0.21293    | 0.21293    |   0.0 |  0.42
Other   |            | 0.01821    |            |       |  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:  864130 ave 864130 max 864130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 864130
Ave neighs/atom = 432.065
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 = 293.328115468523, Press = -2.89993575638757
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    -3334.248    -3334.248   -3410.5813   -3410.5813    295.41797    295.41797    130937.36    130937.36   -262.52052   -262.52052 
   12000   -3334.7306   -3334.7306   -3410.6521   -3410.6521    293.82409    293.82409    130150.96    130150.96    262.36776    262.36776 
Loop time of 47.714 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.811 ns/day, 13.254 hours/ns, 20.958 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.087     | 47.087     | 47.087     |   0.0 | 98.69
Neigh   | 0.24803    | 0.24803    | 0.24803    |   0.0 |  0.52
Comm    | 0.10504    | 0.10504    | 0.10504    |   0.0 |  0.22
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.25569    | 0.25569    | 0.25569    |   0.0 |  0.54
Other   |            | 0.01807    |            |       |  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:  868460 ave 868460 max 868460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868460
Ave neighs/atom = 434.23
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 = 293.168627531754, Press = -3.74215688447514
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   -3334.7306   -3334.7306   -3410.6521   -3410.6521    293.82409    293.82409    130150.96    130150.96    262.36776    262.36776 
   13000   -3336.9043   -3336.9043   -3411.5315   -3411.5315    288.81491    288.81491     130241.8     130241.8     168.4005     168.4005 
Loop time of 42.3634 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.039 ns/day, 11.768 hours/ns, 23.605 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.805     | 41.805     | 41.805     |   0.0 | 98.68
Neigh   | 0.21491    | 0.21491    | 0.21491    |   0.0 |  0.51
Comm    | 0.1014     | 0.1014     | 0.1014     |   0.0 |  0.24
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.21121    | 0.21121    | 0.21121    |   0.0 |  0.50
Other   |            | 0.03093    |            |       |  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:  864738 ave 864738 max 864738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 864738
Ave neighs/atom = 432.369
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
130556.017431789

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0