# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.223008 54.223008 54.223008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36685.621   -36685.621   -37030.082   -37030.082       333.15       333.15    159422.94    159422.94    2307.8438    2307.8438 
    1000   -36309.215   -36309.215   -36679.169   -36679.169    357.80569    357.80569    160862.89    160862.89   -555.28852   -555.28852 
Loop time of 203.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.393 hours/ns, 4.926 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.52     | 202.52     | 202.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060238   | 0.060238   | 0.060238   |   0.0 |  0.03
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.39991    | 0.39991    | 0.39991    |   0.0 |  0.20
Other   |            | 0.03373    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36309.215   -36309.215   -36679.169   -36679.169    357.80569    357.80569    160862.89    160862.89   -555.28852   -555.28852 
    2000   -36346.362   -36346.362   -36688.105   -36688.105    330.52159    330.52159    160741.69    160741.69   -36.777794   -36.777794 
Loop time of 203.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.663 hours/ns, 4.902 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.53     | 203.53     | 203.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054429   | 0.054429   | 0.054429   |   0.0 |  0.03
Output  | 5.81e-05   | 5.81e-05   | 5.81e-05   |   0.0 |  0.00
Modify  | 0.34743    | 0.34743    | 0.34743    |   0.0 |  0.17
Other   |            | 0.05331    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7606.00 ave        7606 max        7606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550564.0 ave      550564 max      550564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550564
Ave neighs/atom = 68.820500
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36346.362   -36346.362   -36688.105   -36688.105    330.52159    330.52159    160741.69    160741.69   -36.777794   -36.777794 
    3000   -36327.315   -36327.315   -36679.667   -36679.667    340.78254    340.78254    160693.87    160693.87    427.06153    427.06153 
Loop time of 205.612 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.114 hours/ns, 4.864 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.07     | 205.07     | 205.07     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077677   | 0.077677   | 0.077677   |   0.0 |  0.04
Output  | 9.37e-05   | 9.37e-05   | 9.37e-05   |   0.0 |  0.00
Modify  | 0.42701    | 0.42701    | 0.42701    |   0.0 |  0.21
Other   |            | 0.03364    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7749.00 ave        7749 max        7749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551156.0 ave      551156 max      551156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551156
Ave neighs/atom = 68.894500
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36327.315   -36327.315   -36679.667   -36679.667    340.78254    340.78254    160693.87    160693.87    427.06153    427.06153 
    4000   -36338.284   -36338.284   -36674.742   -36674.742    325.40897    325.40897    160748.59    160748.59   -71.362336   -71.362336 
Loop time of 203.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.560 hours/ns, 4.911 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.04     | 203.04     | 203.04     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085458   | 0.085458   | 0.085458   |   0.0 |  0.04
Output  | 5.77e-05   | 5.77e-05   | 5.77e-05   |   0.0 |  0.00
Modify  | 0.45688    | 0.45688    | 0.45688    |   0.0 |  0.22
Other   |            | 0.03364    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7673.00 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550790.0 ave      550790 max      550790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550790
Ave neighs/atom = 68.848750
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36338.284   -36338.284   -36674.742   -36674.742    325.40897    325.40897    160748.59    160748.59   -71.362336   -71.362336 
    5000   -36335.444   -36335.444    -36680.81    -36680.81      334.025      334.025    160788.54    160788.54   -236.65949   -236.65949 
Loop time of 203.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.427 hours/ns, 4.923 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.72     | 202.72     | 202.72     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055383   | 0.055383   | 0.055383   |   0.0 |  0.03
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.32873    | 0.32873    | 0.32873    |   0.0 |  0.16
Other   |            | 0.03394    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7710.00 ave        7710 max        7710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550094.0 ave      550094 max      550094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550094
Ave neighs/atom = 68.761750
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 = 332.760855225825, Press = 177.971888451254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36335.444   -36335.444    -36680.81    -36680.81      334.025      334.025    160788.54    160788.54   -236.65949   -236.65949 
    6000   -36331.596   -36331.596   -36675.598   -36675.598    332.70543    332.70543    160604.06    160604.06    832.95212    832.95212 
Loop time of 198.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.436 ns/day, 55.048 hours/ns, 5.046 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.72     | 197.72     | 197.72     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05543    | 0.05543    | 0.05543    |   0.0 |  0.03
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.36997    | 0.36997    | 0.36997    |   0.0 |  0.19
Other   |            | 0.03344    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7722.00 ave        7722 max        7722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550834.0 ave      550834 max      550834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550834
Ave neighs/atom = 68.854250
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 = 332.646835247245, Press = 16.6739012924519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36331.596   -36331.596   -36675.598   -36675.598    332.70543    332.70543    160604.06    160604.06    832.95212    832.95212 
    7000   -36338.716   -36338.716   -36681.233   -36681.233    331.26955    331.26955    160796.41    160796.41   -248.60128   -248.60128 
Loop time of 205.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.421 ns/day, 57.054 hours/ns, 4.869 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.92     | 204.92     | 204.92     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075973   | 0.075973   | 0.075973   |   0.0 |  0.04
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.34529    | 0.34529    | 0.34529    |   0.0 |  0.17
Other   |            | 0.0534     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7729.00 ave        7729 max        7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550760.0 ave      550760 max      550760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550760
Ave neighs/atom = 68.845000
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 = 333.000337055223, Press = -11.1431395416261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36338.716   -36338.716   -36681.233   -36681.233    331.26955    331.26955    160796.41    160796.41   -248.60128   -248.60128 
    8000   -36328.849   -36328.849   -36672.218   -36672.218    332.09328    332.09328    160852.28    160852.28   -546.44422   -546.44422 
Loop time of 208.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.415 ns/day, 57.794 hours/ns, 4.806 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.61     | 207.61     | 207.61     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055282   | 0.055282   | 0.055282   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.35777    | 0.35777    | 0.35777    |   0.0 |  0.17
Other   |            | 0.03305    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7687.00 ave        7687 max        7687 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550778.0 ave      550778 max      550778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550778
Ave neighs/atom = 68.847250
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 = 333.01186386035, Press = 6.55812930622249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36328.849   -36328.849   -36672.218   -36672.218    332.09328    332.09328    160852.28    160852.28   -546.44422   -546.44422 
    9000   -36338.096   -36338.096   -36687.768   -36687.768    338.18987    338.18987    160678.78    160678.78     320.6057     320.6057 
Loop time of 201.708 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.030 hours/ns, 4.958 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.3      | 201.3      | 201.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056926   | 0.056926   | 0.056926   |   0.0 |  0.03
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.31315    | 0.31315    | 0.31315    |   0.0 |  0.16
Other   |            | 0.03351    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7689.00 ave        7689 max        7689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549816.0 ave      549816 max      549816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549816
Ave neighs/atom = 68.727000
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 = 333.056395721498, Press = 2.41281123745406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36338.096   -36338.096   -36687.768   -36687.768    338.18987    338.18987    160678.78    160678.78     320.6057     320.6057 
   10000    -36330.04    -36330.04   -36679.034   -36679.034    337.53381    337.53381       160796       160796   -156.47543   -156.47543 
Loop time of 203.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.499 hours/ns, 4.917 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.97     | 202.97     | 202.97     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056085   | 0.056085   | 0.056085   |   0.0 |  0.03
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.33885    | 0.33885    | 0.33885    |   0.0 |  0.17
Other   |            | 0.03381    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7767.00 ave        7767 max        7767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551482.0 ave      551482 max      551482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551482
Ave neighs/atom = 68.935250
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 = 333.099842023638, Press = -0.345897628136883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36330.04    -36330.04   -36679.034   -36679.034    337.53381    337.53381       160796       160796   -156.47543   -156.47543 
   11000   -36336.661   -36336.661    -36680.45    -36680.45    332.49986    332.49986    160798.89    160798.89   -281.75913   -281.75913 
Loop time of 204.533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.815 hours/ns, 4.889 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.08     | 204.08     | 204.08     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074776   | 0.074776   | 0.074776   |   0.0 |  0.04
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.34132    | 0.34132    | 0.34132    |   0.0 |  0.17
Other   |            | 0.03349    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7646.00 ave        7646 max        7646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550944.0 ave      550944 max      550944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550944
Ave neighs/atom = 68.868000
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 = 333.239342315834, Press = 4.22302221894866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36336.661   -36336.661    -36680.45    -36680.45    332.49986    332.49986    160798.89    160798.89   -281.75913   -281.75913 
   12000   -36337.313   -36337.313   -36680.048   -36680.048    331.48023    331.48023    160622.83    160622.83    721.77069    721.77069 
Loop time of 207.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.416 ns/day, 57.651 hours/ns, 4.818 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.04     | 207.04     | 207.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077142   | 0.077142   | 0.077142   |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.39313    | 0.39313    | 0.39313    |   0.0 |  0.19
Other   |            | 0.03357    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7757.00 ave        7757 max        7757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550640.0 ave      550640 max      550640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550640
Ave neighs/atom = 68.830000
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 = 333.424001089081, Press = 0.649706800036466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36337.313   -36337.313   -36680.048   -36680.048    331.48023    331.48023    160622.83    160622.83    721.77069    721.77069 
   13000   -36334.088   -36334.088   -36675.032   -36675.032    329.74794    329.74794    160863.86    160863.86   -641.83504   -641.83504 
Loop time of 202.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.381 hours/ns, 4.927 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.49     | 202.49     | 202.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054992   | 0.054992   | 0.054992   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.373      | 0.373      | 0.373      |   0.0 |  0.18
Other   |            | 0.05327    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7696.00 ave        7696 max        7696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551016.0 ave      551016 max      551016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551016
Ave neighs/atom = 68.877000
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 = 333.33007352265, Press = -2.03223819735518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36334.088   -36334.088   -36675.032   -36675.032    329.74794    329.74794    160863.86    160863.86   -641.83504   -641.83504 
   14000   -36340.308   -36340.308   -36682.187   -36682.187    330.65275    330.65275    160840.19    160840.19    -625.0697    -625.0697 
Loop time of 200.208 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.432 ns/day, 55.613 hours/ns, 4.995 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.74     | 199.74     | 199.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055486   | 0.055486   | 0.055486   |   0.0 |  0.03
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.38291    | 0.38291    | 0.38291    |   0.0 |  0.19
Other   |            | 0.03332    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7747.00 ave        7747 max        7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549954.0 ave      549954 max      549954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549954
Ave neighs/atom = 68.744250
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 = 333.161781757323, Press = 4.19049364744399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36340.308   -36340.308   -36682.187   -36682.187    330.65275    330.65275    160840.19    160840.19    -625.0697    -625.0697 
   15000   -36329.374   -36329.374   -36673.569   -36673.569    332.89246    332.89246    160623.66    160623.66    742.91906    742.91906 
Loop time of 203.297 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.471 hours/ns, 4.919 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.78     | 202.78     | 202.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055313   | 0.055313   | 0.055313   |   0.0 |  0.03
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.4043     | 0.4043     | 0.4043     |   0.0 |  0.20
Other   |            | 0.05366    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7703.00 ave        7703 max        7703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550614.0 ave      550614 max      550614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550614
Ave neighs/atom = 68.826750
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 = 333.1371307101, Press = 1.04428374743909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36329.374   -36329.374   -36673.569   -36673.569    332.89246    332.89246    160623.66    160623.66    742.91906    742.91906 
   16000   -36334.671   -36334.671    -36680.91    -36680.91    334.86883    334.86883    160761.43    160761.43    44.153202    44.153202 
Loop time of 205.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.146 hours/ns, 4.861 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.29     | 205.29     | 205.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071477   | 0.071477   | 0.071477   |   0.0 |  0.03
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.33328    | 0.33328    | 0.33328    |   0.0 |  0.16
Other   |            | 0.03333    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7702.00 ave        7702 max        7702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      550504.0 ave      550504 max      550504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550504
Ave neighs/atom = 68.813000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160749.383980605

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0