# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 2.851000025868416*${_u_distance}
variable latticeconst_converted equal 2.851000025868416*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100002586842
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022912 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_267016608755_000-files/b'library.Fe_etesami.meam' Fe ./SM_267016608755_000-files/b'Fe_etesami.meam' Fe
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 23173.5016817912    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*${_u_distance})
variable      V0_metal equal 23173.5016817912/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5016817912*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5016817912 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8509.4204   -8509.4204   -8579.9999   -8579.9999       273.15       273.15    23173.502    23173.502    3253.1701    3253.1701 
    1000   -8434.9087   -8434.9087   -8505.0573   -8505.0573    271.48245    271.48245    23383.817    23383.817   -1237.4103   -1237.4103 
Loop time of 95.6638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.573 hours/ns, 10.453 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.05      | 95.05      | 95.05      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15175    | 0.15175    | 0.15175    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35925    | 0.35925    | 0.35925    |   0.0 |  0.38
Other   |            | 0.103      |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64000 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8434.9087   -8434.9087   -8505.0573   -8505.0573    271.48245    271.48245    23383.817    23383.817   -1237.4103   -1237.4103 
    2000   -8435.6263   -8435.6263    -8506.238    -8506.238    273.27472    273.27472      23385.8      23385.8   -1277.5702   -1277.5702 
Loop time of 97.0839 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.968 hours/ns, 10.300 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.505     | 96.505     | 96.505     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20748    | 0.20748    | 0.20748    |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29885    | 0.29885    | 0.29885    |   0.0 |  0.31
Other   |            | 0.07252    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64057 ave 64057 max 64057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128114 ave 128114 max 128114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128114
Ave neighs/atom = 64.057
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8435.6263   -8435.6263    -8506.238    -8506.238    273.27472    273.27472      23385.8      23385.8   -1277.5702   -1277.5702 
    3000   -8436.7148   -8436.7148   -8503.4575   -8503.4575    258.30121    258.30121    23347.426    23347.426    1546.2447    1546.2447 
Loop time of 93.8074 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.921 ns/day, 26.058 hours/ns, 10.660 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.321     | 93.321     | 93.321     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056579   | 0.056579   | 0.056579   |   0.0 |  0.06
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38794    | 0.38794    | 0.38794    |   0.0 |  0.41
Other   |            | 0.04201    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64093 ave 64093 max 64093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128186 ave 128186 max 128186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128186
Ave neighs/atom = 64.093
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8436.7148   -8436.7148   -8503.4575   -8503.4575    258.30121    258.30121    23347.426    23347.426    1546.2447    1546.2447 
    4000    -8434.695    -8434.695   -8504.4832   -8504.4832    270.08786    270.08786    23353.377    23353.377    1135.1602    1135.1602 
Loop time of 93.234 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.927 ns/day, 25.898 hours/ns, 10.726 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.758     | 92.758     | 92.758     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16647    | 0.16647    | 0.16647    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29722    | 0.29722    | 0.29722    |   0.0 |  0.32
Other   |            | 0.01195    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64094 ave 64094 max 64094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128188 ave 128188 max 128188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128188
Ave neighs/atom = 64.094
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8434.695    -8434.695   -8504.4832   -8504.4832    270.08786    270.08786    23353.377    23353.377    1135.1602    1135.1602 
    5000   -8437.3525   -8437.3525   -8504.8595   -8504.8595    261.25927    261.25927    23366.382    23366.382    19.411439    19.411439 
Loop time of 94.0052 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.919 ns/day, 26.113 hours/ns, 10.638 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.52      | 93.52      | 93.52      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2065     | 0.2065     | 0.2065     |   0.0 |  0.22
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26684    | 0.26684    | 0.26684    |   0.0 |  0.28
Other   |            | 0.01194    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64061 ave 64061 max 64061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128122 ave 128122 max 128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061
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 = 272.28790470002, Press = 361.920847697983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8437.3525   -8437.3525   -8504.8595   -8504.8595    261.25927    261.25927    23366.382    23366.382    19.411439    19.411439 
    6000   -8434.9193   -8434.9193   -8506.4505   -8506.4505     276.8333     276.8333    23392.614    23392.614   -1866.4773   -1866.4773 
Loop time of 93.9316 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.920 ns/day, 26.092 hours/ns, 10.646 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.293     | 93.293     | 93.293     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11625    | 0.11625    | 0.11625    |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.48046    | 0.48046    | 0.48046    |   0.0 |  0.51
Other   |            | 0.04192    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64082 ave 64082 max 64082 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128164 ave 128164 max 128164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128164
Ave neighs/atom = 64.082
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 = 272.151091813387, Press = 6.83013393381875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8434.9193   -8434.9193   -8506.4505   -8506.4505     276.8333     276.8333    23392.614    23392.614   -1866.4773   -1866.4773 
    7000   -8438.3917   -8438.3917   -8509.2755   -8509.2755    274.32746    274.32746    23351.866    23351.866    612.08677    612.08677 
Loop time of 93.3601 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.925 ns/day, 25.933 hours/ns, 10.711 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.691     | 92.691     | 92.691     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20638    | 0.20638    | 0.20638    |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39029    | 0.39029    | 0.39029    |   0.0 |  0.42
Other   |            | 0.07192    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64083 ave 64083 max 64083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128166 ave 128166 max 128166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128166
Ave neighs/atom = 64.083
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 = 271.582807398084, Press = -16.5432116748084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8438.3917   -8438.3917   -8509.2755   -8509.2755    274.32746    274.32746    23351.866    23351.866    612.08677    612.08677 
    8000   -8435.6746   -8435.6746   -8506.9552   -8506.9552    275.86339    275.86339    23335.383    23335.383    2237.0206    2237.0206 
Loop time of 91.91 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.940 ns/day, 25.531 hours/ns, 10.880 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.303     | 91.303     | 91.303     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4498     | 0.4498     | 0.4498     |   0.0 |  0.49
Other   |            | 0.04175    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64067 ave 64067 max 64067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128134 ave 128134 max 128134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128134
Ave neighs/atom = 64.067
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 = 272.083138520313, Press = 22.8561371228335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8435.6746   -8435.6746   -8506.9552   -8506.9552    275.86339    275.86339    23335.383    23335.383    2237.0206    2237.0206 
    9000   -8436.8247   -8436.8247   -8506.4164   -8506.4164    269.32732    269.32732    23379.368    23379.368    -963.4365    -963.4365 
Loop time of 92.9267 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.930 ns/day, 25.813 hours/ns, 10.761 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.318     | 92.318     | 92.318     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11623    | 0.11623    | 0.11623    |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33023    | 0.33023    | 0.33023    |   0.0 |  0.36
Other   |            | 0.1621     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64070 ave 64070 max 64070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128140 ave 128140 max 128140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128140
Ave neighs/atom = 64.07
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 = 272.337795303156, Press = 15.8917498985251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8436.8247   -8436.8247   -8506.4164   -8506.4164    269.32732    269.32732    23379.368    23379.368    -963.4365    -963.4365 
   10000   -8436.0518   -8436.0518   -8507.3189   -8507.3189    275.81109    275.81109    23378.415    23378.415   -1019.1142   -1019.1142 
Loop time of 88.3901 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.977 ns/day, 24.553 hours/ns, 11.313 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.094     | 88.094     | 88.094     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055719   | 0.055719   | 0.055719   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22829    | 0.22829    | 0.22829    |   0.0 |  0.26
Other   |            | 0.01169    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64077 ave 64077 max 64077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128154 ave 128154 max 128154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128154
Ave neighs/atom = 64.077
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 = 272.781700158469, Press = -2.63959933096368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8436.0518   -8436.0518   -8507.3189   -8507.3189    275.81109    275.81109    23378.415    23378.415   -1019.1142   -1019.1142 
   11000   -8431.9557   -8431.9557   -8502.9556   -8502.9556    274.77684    274.77684    23367.096    23367.096    541.67317    541.67317 
Loop time of 88.3 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.978 ns/day, 24.528 hours/ns, 11.325 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.892     | 87.892     | 87.892     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076072   | 0.076072   | 0.076072   |   0.0 |  0.09
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.2399     | 0.2399     | 0.2399     |   0.0 |  0.27
Other   |            | 0.0919     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64071 ave 64071 max 64071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128142 ave 128142 max 128142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128142
Ave neighs/atom = 64.071
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
23366.3632978169

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0