# 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 2.859877958893776*${_u_distance}
variable latticeconst_converted equal 2.859877958893776*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85987795889378
Lattice spacing in x,y,z = 2.85988 2.85988 2.85988
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5988 28.5988 28.5988)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000322104 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style tersoff/zbl
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSPHtI8/Fe_Byggmastar.tersoff.zbl Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSPHtI8/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23390.6613854917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23390.6613854917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23390.6613854917 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.46
  ghost atom cutoff = 5.46
  binsize = 2.73, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/zbl, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8626.7635   -8626.7635    -8697.343    -8697.343       273.15       273.15    23390.661    23390.661    3222.9447    3222.9447 
    1000   -8556.7161   -8556.7161   -8628.5767   -8628.5767    278.10805    278.10805     23609.65     23609.65   -1939.6145   -1939.6145 
Loop time of 71.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.205 ns/day, 19.920 hours/ns, 13.944 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.56      | 71.56      | 71.56      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018406   | 0.018406   | 0.018406   |   0.0 |  0.03
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.10517    | 0.10517    | 0.10517    |   0.0 |  0.15
Other   |            | 0.0289     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8556.7161   -8556.7161   -8628.5767   -8628.5767    278.10805    278.10805     23609.65     23609.65   -1939.6145   -1939.6145 
    2000   -8553.4613   -8553.4613   -8626.9865   -8626.9865    284.55025    284.55025    23606.134    23606.134   -713.46372   -713.46372 
Loop time of 64.0503 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.349 ns/day, 17.792 hours/ns, 15.613 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.866     | 63.866     | 63.866     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023628   | 0.023628   | 0.023628   |   0.0 |  0.04
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.13137    | 0.13137    | 0.13137    |   0.0 |  0.21
Other   |            | 0.02897    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116022 ave 116022 max 116022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116022
Ave neighs/atom = 58.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8553.4613   -8553.4613   -8626.9865   -8626.9865    284.55025    284.55025    23606.134    23606.134   -713.46372   -713.46372 
    3000   -8557.9224   -8557.9224   -8626.7546   -8626.7546    266.38768    266.38768    23572.826    23572.826    787.29559    787.29559 
Loop time of 68.1125 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.268 ns/day, 18.920 hours/ns, 14.682 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.007     | 68.007     | 68.007     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017982   | 0.017982   | 0.017982   |   0.0 |  0.03
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.078989   | 0.078989   | 0.078989   |   0.0 |  0.12
Other   |            | 0.008891   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8557.9224   -8557.9224   -8626.7546   -8626.7546    266.38768    266.38768    23572.826    23572.826    787.29559    787.29559 
    4000   -8554.0241   -8554.0241   -8627.0298   -8627.0298    282.53973    282.53973    23574.057    23574.057    1115.1747    1115.1747 
Loop time of 65.9769 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.310 ns/day, 18.327 hours/ns, 15.157 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.849     | 65.849     | 65.849     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018696   | 0.018696   | 0.018696   |   0.0 |  0.03
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.15
Other   |            | 0.009297   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116030 ave 116030 max 116030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116030
Ave neighs/atom = 58.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8554.0241   -8554.0241   -8627.0298   -8627.0298    282.53973    282.53973    23574.057    23574.057    1115.1747    1115.1747 
    5000   -8556.9208   -8556.9208   -8627.6732   -8627.6732    273.81893    273.81893    23629.153    23629.153   -2824.2656   -2824.2656 
Loop time of 67.1228 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.645 hours/ns, 14.898 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.014     | 67.014     | 67.014     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018839   | 0.018839   | 0.018839   |   0.0 |  0.03
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.080354   | 0.080354   | 0.080354   |   0.0 |  0.12
Other   |            | 0.00938    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.210098897907, Press = 1109.24888219714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8556.9208   -8556.9208   -8627.6732   -8627.6732    273.81893    273.81893    23629.153    23629.153   -2824.2656   -2824.2656 
    6000   -8555.8225   -8555.8225    -8625.297    -8625.297     268.8734     268.8734    23605.518    23605.518   -987.04706   -987.04706 
Loop time of 67.0116 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.289 ns/day, 18.614 hours/ns, 14.923 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.835     | 66.835     | 66.835     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031761   | 0.031761   | 0.031761   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13574    | 0.13574    | 0.13574    |   0.0 |  0.20
Other   |            | 0.009391   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.815945201191, Press = -25.9758998642674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8555.8225   -8555.8225    -8625.297    -8625.297     268.8734     268.8734    23605.518    23605.518   -987.04706   -987.04706 
    7000   -8552.9711   -8552.9711   -8626.2952   -8626.2952    283.77166    283.77166    23571.302    23571.302    1336.5042    1336.5042 
Loop time of 67.3222 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.283 ns/day, 18.701 hours/ns, 14.854 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.168     | 67.168     | 67.168     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039023   | 0.039023   | 0.039023   |   0.0 |  0.06
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1058     | 0.1058     | 0.1058     |   0.0 |  0.16
Other   |            | 0.009428   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116026 ave 116026 max 116026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116026
Ave neighs/atom = 58.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.375189411473, Press = 43.9405986899309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8552.9711   -8552.9711   -8626.2952   -8626.2952    283.77166    283.77166    23571.302    23571.302    1336.5042    1336.5042 
    8000   -8555.8652   -8555.8652   -8629.3847   -8629.3847    284.52821    284.52821    23608.793    23608.793   -1630.6275   -1630.6275 
Loop time of 68.7921 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.256 ns/day, 19.109 hours/ns, 14.537 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.599     | 68.599     | 68.599     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059592   | 0.059592   | 0.059592   |   0.0 |  0.09
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.12399    | 0.12399    | 0.12399    |   0.0 |  0.18
Other   |            | 0.009419   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.930421510892, Press = 27.0101256132995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8555.8652   -8555.8652   -8629.3847   -8629.3847    284.52821    284.52821    23608.793    23608.793   -1630.6275   -1630.6275 
    9000   -8555.4795   -8555.4795   -8624.7345   -8624.7345    268.02397    268.02397    23573.069    23573.069    1433.1913    1433.1913 
Loop time of 67.3049 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.284 ns/day, 18.696 hours/ns, 14.858 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.15      | 67.15      | 67.15      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018981   | 0.018981   | 0.018981   |   0.0 |  0.03
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.19
Other   |            | 0.009754   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116008 ave 116008 max 116008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116008
Ave neighs/atom = 58.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.21087349713, Press = 10.853989424774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8555.4795   -8555.4795   -8624.7345   -8624.7345    268.02397    268.02397    23573.069    23573.069    1433.1913    1433.1913 
   10000   -8552.5881   -8552.5881   -8624.4461   -8624.4461    278.09783    278.09783    23594.778    23594.778    11.465193    11.465193 
Loop time of 69.0411 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.251 ns/day, 19.178 hours/ns, 14.484 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.908     | 68.908     | 68.908     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019023   | 0.019023   | 0.019023   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.15
Other   |            | 0.009418   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116022 ave 116022 max 116022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116022
Ave neighs/atom = 58.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.456691607452, Press = 24.9913700785434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8552.5881   -8552.5881   -8624.4461   -8624.4461    278.09783    278.09783    23594.778    23594.778    11.465193    11.465193 
   11000   -8556.5392   -8556.5392   -8626.2965   -8626.2965     269.9681     269.9681    23635.165    23635.165   -3237.3931   -3237.3931 
Loop time of 67.0786 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.967     | 66.967     | 66.967     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018716   | 0.018716   | 0.018716   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083766   | 0.083766   | 0.083766   |   0.0 |  0.12
Other   |            | 0.009324   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116014 ave 116014 max 116014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116014
Ave neighs/atom = 58.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.852692790816, Press = 2.02560959433674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8556.5392   -8556.5392   -8626.2965   -8626.2965     269.9681     269.9681    23635.165    23635.165   -3237.3931   -3237.3931 
   12000   -8554.9132   -8554.9132   -8627.7601   -8627.7601      281.925      281.925    23539.592    23539.592    3517.5317    3517.5317 
Loop time of 68.6489 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.259 ns/day, 19.069 hours/ns, 14.567 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.497     | 68.497     | 68.497     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018871   | 0.018871   | 0.018871   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1235     | 0.1235     | 0.1235     |   0.0 |  0.18
Other   |            | 0.009205   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.898031032959, Press = 7.06981241978169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8554.9132   -8554.9132   -8627.7601   -8627.7601      281.925      281.925    23539.592    23539.592    3517.5317    3517.5317 
   13000   -8556.6591   -8556.6591   -8624.9962   -8624.9962    264.47161    264.47161    23593.263    23593.263   -62.530855   -62.530855 
Loop time of 66.9901 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.290 ns/day, 18.608 hours/ns, 14.928 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.858     | 66.858     | 66.858     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018765   | 0.018765   | 0.018765   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.10361    | 0.10361    | 0.10361    |   0.0 |  0.15
Other   |            | 0.009341   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116008 ave 116008 max 116008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116008
Ave neighs/atom = 58.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.454378565607, Press = 17.872290629448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8556.6591   -8556.6591   -8624.9962   -8624.9962    264.47161    264.47161    23593.263    23593.263   -62.530855   -62.530855 
   14000   -8556.5723   -8556.5723   -8625.5595   -8625.5595    266.98757    266.98757    23612.769    23612.769   -1593.3707   -1593.3707 
Loop time of 66.8605 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.292 ns/day, 18.572 hours/ns, 14.957 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.727     | 66.727     | 66.727     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019063   | 0.019063   | 0.019063   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10481    | 0.10481    | 0.10481    |   0.0 |  0.16
Other   |            | 0.009398   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.37829252895, Press = 4.49224439761336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8556.5723   -8556.5723   -8625.5595   -8625.5595    266.98757    266.98757    23612.769    23612.769   -1593.3707   -1593.3707 
   15000   -8555.0087   -8555.0087   -8625.1561   -8625.1561    271.47786    271.47786    23578.723    23578.723    1203.5887    1203.5887 
Loop time of 66.8899 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.292 ns/day, 18.581 hours/ns, 14.950 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.778     | 66.778     | 66.778     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019034   | 0.019034   | 0.019034   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083353   | 0.083353   | 0.083353   |   0.0 |  0.12
Other   |            | 0.009464   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.221372175963, Press = 8.18892053755567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8555.0087   -8555.0087   -8625.1561   -8625.1561    271.47786    271.47786    23578.723    23578.723    1203.5887    1203.5887 
   16000   -8554.0391   -8554.0391   -8625.3346   -8625.3346    275.92122    275.92122    23607.261    23607.261   -852.50283   -852.50283 
Loop time of 69.3924 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.276 hours/ns, 14.411 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.26      | 69.26      | 69.26      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019069   | 0.019069   | 0.019069   |   0.0 |  0.03
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.084162   | 0.084162   | 0.084162   |   0.0 |  0.12
Other   |            | 0.02944    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116008 ave 116008 max 116008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116008
Ave neighs/atom = 58.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.280924098396, Press = 10.5709783711077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8554.0391   -8554.0391   -8625.3346   -8625.3346    275.92122    275.92122    23607.261    23607.261   -852.50283   -852.50283 
   17000   -8551.9563   -8551.9563   -8625.6988   -8625.6988    285.39116    285.39116    23615.224    23615.224   -1500.5217   -1500.5217 
Loop time of 69.2756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.247 ns/day, 19.243 hours/ns, 14.435 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.143     | 69.143     | 69.143     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018879   | 0.018879   | 0.018879   |   0.0 |  0.03
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.10413    | 0.10413    | 0.10413    |   0.0 |  0.15
Other   |            | 0.00939    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23591.2038330597

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0