# 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 = 0.00175381 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -3401.8511   -3401.8511    -3487.934    -3487.934       333.15       333.15    127602.44    127602.44    720.57107    720.57107 
    1000   -3299.0796   -3299.0796   -3391.0441   -3391.0441    355.91229    355.91229    130875.18    130875.18      272.042      272.042 
Loop time of 62.9791 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.372 ns/day, 17.494 hours/ns, 15.878 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.253     | 62.253     | 62.253     |   0.0 | 98.85
Neigh   | 0.27904    | 0.27904    | 0.27904    |   0.0 |  0.44
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.18
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.29754    | 0.29754    | 0.29754    |   0.0 |  0.47
Other   |            | 0.0356     |            |       |  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:  865940 ave 865940 max 865940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865940
Ave neighs/atom = 432.97
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   -3299.0796   -3299.0796   -3391.0441   -3391.0441    355.91229    355.91229    130875.18    130875.18      272.042      272.042 
    2000   -3307.6845   -3307.6845   -3393.0674   -3393.0674    330.44095    330.44095    130936.71    130936.71    132.36283    132.36283 
Loop time of 56.4476 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.531 ns/day, 15.680 hours/ns, 17.716 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.781     | 55.781     | 55.781     |   0.0 | 98.82
Neigh   | 0.2943     | 0.2943     | 0.2943     |   0.0 |  0.52
Comm    | 0.17068    | 0.17068    | 0.17068    |   0.0 |  0.30
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.15586    | 0.15586    | 0.15586    |   0.0 |  0.28
Other   |            | 0.04547    |            |       |  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:  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 = 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   -3307.6845   -3307.6845   -3393.0674   -3393.0674    330.44095    330.44095    130936.71    130936.71    132.36283    132.36283 
    3000   -3311.0955   -3311.0955   -3398.7343   -3398.7343    339.17126    339.17126    130954.52    130954.52     32.57736     32.57736 
Loop time of 46.9089 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.842 ns/day, 13.030 hours/ns, 21.318 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.364     | 46.364     | 46.364     |   0.0 | 98.84
Neigh   | 0.2254     | 0.2254     | 0.2254     |   0.0 |  0.48
Comm    | 0.074067   | 0.074067   | 0.074067   |   0.0 |  0.16
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.20877    | 0.20877    | 0.20877    |   0.0 |  0.45
Other   |            | 0.03629    |            |       |  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:  866074 ave 866074 max 866074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866074
Ave neighs/atom = 433.037
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   -3311.0955   -3311.0955   -3398.7343   -3398.7343    339.17126    339.17126    130954.52    130954.52     32.57736     32.57736 
    4000   -3316.4381   -3316.4381   -3402.4989   -3402.4989    333.06402    333.06402    130949.61    130949.61   -40.966747   -40.966747 
Loop time of 46.2867 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.857 hours/ns, 21.604 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    | 45.85      | 45.85      | 45.85      |   0.0 | 99.06
Neigh   | 0.1706     | 0.1706     | 0.1706     |   0.0 |  0.37
Comm    | 0.086055   | 0.086055   | 0.086055   |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.14429    | 0.14429    | 0.14429    |   0.0 |  0.31
Other   |            | 0.03566    |            |       |  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:  865480 ave 865480 max 865480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865480
Ave neighs/atom = 432.74
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 
    4000   -3316.4381   -3316.4381   -3402.4989   -3402.4989    333.06402    333.06402    130949.61    130949.61   -40.966747   -40.966747 
    5000   -3315.2282   -3315.2282   -3400.5165   -3400.5165    330.07434    330.07434    131288.62    131288.62    -253.3118    -253.3118 
Loop time of 43.8883 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.969 ns/day, 12.191 hours/ns, 22.785 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.385     | 43.385     | 43.385     |   0.0 | 98.85
Neigh   | 0.23644    | 0.23644    | 0.23644    |   0.0 |  0.54
Comm    | 0.074468   | 0.074468   | 0.074468   |   0.0 |  0.17
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16102    | 0.16102    | 0.16102    |   0.0 |  0.37
Other   |            | 0.03105    |            |       |  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:  866776 ave 866776 max 866776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866776
Ave neighs/atom = 433.388
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 = 329.0231904596, Press = -12.0440996709741
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   -3315.2282   -3315.2282   -3400.5165   -3400.5165    330.07434    330.07434    131288.62    131288.62    -253.3118    -253.3118 
    6000   -3314.1986   -3314.1986   -3398.6386   -3398.6386    326.79163    326.79163    131477.98    131477.98   -349.66356   -349.66356 
Loop time of 43.9313 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.402     | 43.402     | 43.402     |   0.0 | 98.80
Neigh   | 0.24568    | 0.24568    | 0.24568    |   0.0 |  0.56
Comm    | 0.098916   | 0.098916   | 0.098916   |   0.0 |  0.23
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.38
Other   |            | 0.0176     |            |       |  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:  867712 ave 867712 max 867712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867712
Ave neighs/atom = 433.856
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 = 332.59524033585, Press = -8.89275642636725
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   -3314.1986   -3314.1986   -3398.6386   -3398.6386    326.79163    326.79163    131477.98    131477.98   -349.66356   -349.66356 
    7000   -3310.9019   -3310.9019   -3398.1436   -3398.1436    337.63423    337.63423     131392.6     131392.6   -260.03262   -260.03262 
Loop time of 47.3896 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.823 ns/day, 13.164 hours/ns, 21.102 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.82      | 46.82      | 46.82      |   0.0 | 98.80
Neigh   | 0.24678    | 0.24678    | 0.24678    |   0.0 |  0.52
Comm    | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1827     | 0.1827     | 0.1827     |   0.0 |  0.39
Other   |            | 0.01804    |            |       |  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:  860786 ave 860786 max 860786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 860786
Ave neighs/atom = 430.393
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 = 334.03024356958, Press = -8.91172887956007
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   -3310.9019   -3310.9019   -3398.1436   -3398.1436    337.63423    337.63423     131392.6     131392.6   -260.03262   -260.03262 
    8000   -3312.8962   -3312.8962   -3398.2988   -3398.2988    330.51712    330.51712    130916.25    130916.25    45.125479    45.125479 
Loop time of 52.3794 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.650 ns/day, 14.550 hours/ns, 19.091 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.697     | 51.697     | 51.697     |   0.0 | 98.70
Neigh   | 0.30731    | 0.30731    | 0.30731    |   0.0 |  0.59
Comm    | 0.092108   | 0.092108   | 0.092108   |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.23307    | 0.23307    | 0.23307    |   0.0 |  0.44
Other   |            | 0.04988    |            |       |  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:  863992 ave 863992 max 863992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863992
Ave neighs/atom = 431.996
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 = 333.04398649394, Press = -2.85051640944707
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   -3312.8962   -3312.8962   -3398.2988   -3398.2988    330.51712    330.51712    130916.25    130916.25    45.125479    45.125479 
    9000   -3313.6071   -3313.6071   -3399.6055   -3399.6055    332.82247    332.82247    130799.51    130799.51    104.56873    104.56873 
Loop time of 47.5215 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.818 ns/day, 13.200 hours/ns, 21.043 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.894     | 46.894     | 46.894     |   0.0 | 98.68
Neigh   | 0.26399    | 0.26399    | 0.26399    |   0.0 |  0.56
Comm    | 0.099905   | 0.099905   | 0.099905   |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.22713    | 0.22713    | 0.22713    |   0.0 |  0.48
Other   |            | 0.0359     |            |       |  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:  862870 ave 862870 max 862870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 862870
Ave neighs/atom = 431.435
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 = 333.125657502955, Press = -1.63860629501052
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   -3313.6071   -3313.6071   -3399.6055   -3399.6055    332.82247    332.82247    130799.51    130799.51    104.56873    104.56873 
   10000   -3316.1804   -3316.1804   -3402.2644   -3402.2644    333.15409    333.15409    130864.59    130864.59    5.0921404    5.0921404 
Loop time of 46.729 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 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    | 46.254     | 46.254     | 46.254     |   0.0 | 98.98
Neigh   | 0.20693    | 0.20693    | 0.20693    |   0.0 |  0.44
Comm    | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.25
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.12957    | 0.12957    | 0.12957    |   0.0 |  0.28
Other   |            | 0.02001    |            |       |  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:  865752 ave 865752 max 865752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865752
Ave neighs/atom = 432.876
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 = 333.2881132053, Press = -0.34351650637443
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   -3316.1804   -3316.1804   -3402.2644   -3402.2644    333.15409    333.15409    130864.59    130864.59    5.0921404    5.0921404 
   11000   -3312.6484   -3312.6484    -3399.116    -3399.116    334.63844    334.63844    131271.34    131271.34   -196.36188   -196.36188 
Loop time of 49.1754 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.595     | 48.595     | 48.595     |   0.0 | 98.82
Neigh   | 0.17826    | 0.17826    | 0.17826    |   0.0 |  0.36
Comm    | 0.11271    | 0.11271    | 0.11271    |   0.0 |  0.23
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.27209    | 0.27209    | 0.27209    |   0.0 |  0.55
Other   |            | 0.01772    |            |       |  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:  867690 ave 867690 max 867690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867690
Ave neighs/atom = 433.845
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 = 333.024405258115, Press = 0.272516847211862
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   -3312.6484   -3312.6484    -3399.116    -3399.116    334.63844    334.63844    131271.34    131271.34   -196.36188   -196.36188 
   12000   -3313.8813   -3313.8813   -3399.5382   -3399.5382    331.50099    331.50099    131430.58    131430.58   -330.31864   -330.31864 
Loop time of 48.8967 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.767 ns/day, 13.582 hours/ns, 20.451 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.228     | 48.228     | 48.228     |   0.0 | 98.63
Neigh   | 0.32142    | 0.32142    | 0.32142    |   0.0 |  0.66
Comm    | 0.096251   | 0.096251   | 0.096251   |   0.0 |  0.20
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.22022    | 0.22022    | 0.22022    |   0.0 |  0.45
Other   |            | 0.03083    |            |       |  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:  868016 ave 868016 max 868016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868016
Ave neighs/atom = 434.008
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
130981.457022958

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0