# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
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 (41.950958 41.950958 41.950958)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_000
pair_coeff * * Na
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2155.3549   -2155.3549   -2225.9344   -2225.9344       273.15       273.15    73828.774    73828.774    1021.1076    1021.1076 
    1000   -2074.1787   -2074.1787   -2143.4228   -2143.4228    267.98155    267.98155     77554.98     77554.98   -422.06482   -422.06482 
Loop time of 19.6923 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.387 ns/day, 5.470 hours/ns, 50.781 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.535     | 19.535     | 19.535     |   0.0 | 99.20
Neigh   | 0.040392   | 0.040392   | 0.040392   |   0.0 |  0.21
Comm    | 0.020514   | 0.020514   | 0.020514   |   0.0 |  0.10
Output  | 6.75e-05   | 6.75e-05   | 6.75e-05   |   0.0 |  0.00
Modify  | 0.085722   | 0.085722   | 0.085722   |   0.0 |  0.44
Other   |            | 0.01033    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2822.00 ave        2822 max        2822 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:      62800.0 ave       62800 max       62800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62800
Ave neighs/atom = 31.400000
Neighbor list builds = 12
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2074.1787   -2074.1787   -2143.4228   -2143.4228    267.98155    267.98155     77554.98     77554.98   -422.06482   -422.06482 
    2000    -2080.978    -2080.978   -2151.9343   -2151.9343    274.60824    274.60824     76718.68     76718.68    195.94156    195.94156 
Loop time of 20.4309 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.229 ns/day, 5.675 hours/ns, 48.945 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.235     | 20.235     | 20.235     |   0.0 | 99.04
Neigh   | 0.052521   | 0.052521   | 0.052521   |   0.0 |  0.26
Comm    | 0.020575   | 0.020575   | 0.020575   |   0.0 |  0.10
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.55
Other   |            | 0.01041    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2868.00 ave        2868 max        2868 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:      63080.0 ave       63080 max       63080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63080
Ave neighs/atom = 31.540000
Neighbor list builds = 12
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -2080.978    -2080.978   -2151.9343   -2151.9343    274.60824    274.60824     76718.68     76718.68    195.94156    195.94156 
    3000   -2076.6689   -2076.6689   -2148.2563   -2148.2563    277.05058    277.05058    77144.169    77144.169   -112.53231   -112.53231 
Loop time of 19.1592 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.510 ns/day, 5.322 hours/ns, 52.194 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.003     | 19.003     | 19.003     |   0.0 | 99.19
Neigh   | 0.040725   | 0.040725   | 0.040725   |   0.0 |  0.21
Comm    | 0.020427   | 0.020427   | 0.020427   |   0.0 |  0.11
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.084807   | 0.084807   | 0.084807   |   0.0 |  0.44
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2887.00 ave        2887 max        2887 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:      62942.0 ave       62942 max       62942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62942
Ave neighs/atom = 31.471000
Neighbor list builds = 12
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2076.6689   -2076.6689   -2148.2563   -2148.2563    277.05058    277.05058    77144.169    77144.169   -112.53231   -112.53231 
    4000   -2078.9151   -2078.9151   -2148.0153   -2148.0153    267.42507    267.42507    76890.177    76890.177    224.24796    224.24796 
Loop time of 19.1082 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.522 ns/day, 5.308 hours/ns, 52.334 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.951     | 18.951     | 18.951     |   0.0 | 99.18
Neigh   | 0.04184    | 0.04184    | 0.04184    |   0.0 |  0.22
Comm    | 0.02018    | 0.02018    | 0.02018    |   0.0 |  0.11
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.084913   | 0.084913   | 0.084913   |   0.0 |  0.44
Other   |            | 0.01022    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2887.00 ave        2887 max        2887 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:      62724.0 ave       62724 max       62724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62724
Ave neighs/atom = 31.362000
Neighbor list builds = 12
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2078.9151   -2078.9151   -2148.0153   -2148.0153    267.42507    267.42507    76890.177    76890.177    224.24796    224.24796 
    5000   -2076.7889   -2076.7889   -2147.4126   -2147.4126    273.32093    273.32093    77113.083    77113.083    10.316892    10.316892 
Loop time of 19.3182 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.472 ns/day, 5.366 hours/ns, 51.765 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.161     | 19.161     | 19.161     |   0.0 | 99.18
Neigh   | 0.038894   | 0.038894   | 0.038894   |   0.0 |  0.20
Comm    | 0.020391   | 0.020391   | 0.020391   |   0.0 |  0.11
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.088092   | 0.088092   | 0.088092   |   0.0 |  0.46
Other   |            | 0.01021    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2867.00 ave        2867 max        2867 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:      62960.0 ave       62960 max       62960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62960
Ave neighs/atom = 31.480000
Neighbor list builds = 12
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 = 276.687541320448, Press = -10.5347631450984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2076.7889   -2076.7889   -2147.4126   -2147.4126    273.32093    273.32093    77113.083    77113.083    10.316892    10.316892 
    6000   -2082.2216   -2082.2216   -2152.5559   -2152.5559    272.20114    272.20114    76776.037    76776.037    203.86983    203.86983 
Loop time of 18.4476 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.684 ns/day, 5.124 hours/ns, 54.207 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.282     | 18.282     | 18.282     |   0.0 | 99.10
Neigh   | 0.040779   | 0.040779   | 0.040779   |   0.0 |  0.22
Comm    | 0.021985   | 0.021985   | 0.021985   |   0.0 |  0.12
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.092958   | 0.092958   | 0.092958   |   0.0 |  0.50
Other   |            | 0.01016    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2907.00 ave        2907 max        2907 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:      62540.0 ave       62540 max       62540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62540
Ave neighs/atom = 31.270000
Neighbor list builds = 12
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 = 272.48232858684, Press = -16.6691356249022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2082.2216   -2082.2216   -2152.5559   -2152.5559    272.20114    272.20114    76776.037    76776.037    203.86983    203.86983 
    7000   -2078.7921   -2078.7921   -2147.7622   -2147.7622     266.9214     266.9214    77264.505    77264.505   -351.43517   -351.43517 
Loop time of 18.7768 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.577     | 18.577     | 18.577     |   0.0 | 98.94
Neigh   | 0.059936   | 0.059936   | 0.059936   |   0.0 |  0.32
Comm    | 0.04002    | 0.04002    | 0.04002    |   0.0 |  0.21
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.089134   | 0.089134   | 0.089134   |   0.0 |  0.47
Other   |            | 0.01018    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2877.00 ave        2877 max        2877 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:      63230.0 ave       63230 max       63230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63230
Ave neighs/atom = 31.615000
Neighbor list builds = 12
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 = 272.115882364064, Press = 15.1497694617107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2078.7921   -2078.7921   -2147.7622   -2147.7622     266.9214     266.9214    77264.505    77264.505   -351.43517   -351.43517 
    8000   -2079.7324   -2079.7324    -2150.398    -2150.398    273.48327    273.48327     76889.35     76889.35    95.111488    95.111488 
Loop time of 18.5982 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.769 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.435     | 18.435     | 18.435     |   0.0 | 99.12
Neigh   | 0.039807   | 0.039807   | 0.039807   |   0.0 |  0.21
Comm    | 0.020412   | 0.020412   | 0.020412   |   0.0 |  0.11
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.093109   | 0.093109   | 0.093109   |   0.0 |  0.50
Other   |            | 0.01015    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2888.00 ave        2888 max        2888 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:      62300.0 ave       62300 max       62300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62300
Ave neighs/atom = 31.150000
Neighbor list builds = 12
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 = 271.862377792384, Press = -2.01754015295512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2079.7324   -2079.7324    -2150.398    -2150.398    273.48327    273.48327     76889.35     76889.35    95.111488    95.111488 
    9000   -2078.1893   -2078.1893   -2150.2415   -2150.2415    278.84957    278.84957    77037.435    77037.435    -2.420827    -2.420827 
Loop time of 18.4919 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.672 ns/day, 5.137 hours/ns, 54.078 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.332     | 18.332     | 18.332     |   0.0 | 99.14
Neigh   | 0.039007   | 0.039007   | 0.039007   |   0.0 |  0.21
Comm    | 0.02012    | 0.02012    | 0.02012    |   0.0 |  0.11
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.09065    | 0.09065    | 0.09065    |   0.0 |  0.49
Other   |            | 0.009954   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2855.00 ave        2855 max        2855 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:      62904.0 ave       62904 max       62904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62904
Ave neighs/atom = 31.452000
Neighbor list builds = 12
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 = 272.627319457987, Press = 0.378083930640959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2078.1893   -2078.1893   -2150.2415   -2150.2415    278.84957    278.84957    77037.435    77037.435    -2.420827    -2.420827 
   10000   -2080.5178   -2080.5178   -2151.6842   -2151.6842    275.42111    275.42111    76907.498    76907.498    16.563431    16.563431 
Loop time of 18.9125 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.568 ns/day, 5.253 hours/ns, 52.875 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.742     | 18.742     | 18.742     |   0.0 | 99.10
Neigh   | 0.038922   | 0.038922   | 0.038922   |   0.0 |  0.21
Comm    | 0.020697   | 0.020697   | 0.020697   |   0.0 |  0.11
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.10058    | 0.10058    | 0.10058    |   0.0 |  0.53
Other   |            | 0.01028    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2866.00 ave        2866 max        2866 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:      62592.0 ave       62592 max       62592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62592
Ave neighs/atom = 31.296000
Neighbor list builds = 12
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 = 272.606121032241, Press = -3.28876168767884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2080.5178   -2080.5178   -2151.6842   -2151.6842    275.42111    275.42111    76907.498    76907.498    16.563431    16.563431 
   11000   -2076.6903   -2076.6903   -2146.4672   -2146.4672    270.04364    270.04364     77469.23     77469.23    -483.0621    -483.0621 
Loop time of 18.2299 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.739 ns/day, 5.064 hours/ns, 54.855 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.068     | 18.068     | 18.068     |   0.0 | 99.11
Neigh   | 0.042895   | 0.042895   | 0.042895   |   0.0 |  0.24
Comm    | 0.020081   | 0.020081   | 0.020081   |   0.0 |  0.11
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.088899   | 0.088899   | 0.088899   |   0.0 |  0.49
Other   |            | 0.01018    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2863.00 ave        2863 max        2863 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:      62594.0 ave       62594 max       62594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62594
Ave neighs/atom = 31.297000
Neighbor list builds = 13
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 = 273.04478955736, Press = 5.67756305078319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2076.6903   -2076.6903   -2146.4672   -2146.4672    270.04364    270.04364     77469.23     77469.23    -483.0621    -483.0621 
   12000   -2074.2862   -2074.2862   -2147.9582   -2147.9582    285.11804    285.11804     76895.23     76895.23    198.08447    198.08447 
Loop time of 18.9541 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.558 ns/day, 5.265 hours/ns, 52.759 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.793     | 18.793     | 18.793     |   0.0 | 99.15
Neigh   | 0.041597   | 0.041597   | 0.041597   |   0.0 |  0.22
Comm    | 0.020127   | 0.020127   | 0.020127   |   0.0 |  0.11
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.08971    | 0.08971    | 0.08971    |   0.0 |  0.47
Other   |            | 0.01007    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2873.00 ave        2873 max        2873 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:      62922.0 ave       62922 max       62922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62922
Ave neighs/atom = 31.461000
Neighbor list builds = 13
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 = 273.032203435247, Press = -2.20517001652193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2074.2862   -2074.2862   -2147.9582   -2147.9582    285.11804    285.11804     76895.23     76895.23    198.08447    198.08447 
   13000   -2077.5725   -2077.5725   -2148.2712   -2148.2712    273.61126    273.61126     77123.79     77123.79   -34.442486   -34.442486 
Loop time of 18.9615 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.557 ns/day, 5.267 hours/ns, 52.738 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.801     | 18.801     | 18.801     |   0.0 | 99.16
Neigh   | 0.03917    | 0.03917    | 0.03917    |   0.0 |  0.21
Comm    | 0.020302   | 0.020302   | 0.020302   |   0.0 |  0.11
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.09017    | 0.09017    | 0.09017    |   0.0 |  0.48
Other   |            | 0.01042    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2844.00 ave        2844 max        2844 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:      63098.0 ave       63098 max       63098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63098
Ave neighs/atom = 31.549000
Neighbor list builds = 12
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 = 273.189354493744, Press = 0.669100803644804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2077.5725   -2077.5725   -2148.2712   -2148.2712    273.61126    273.61126     77123.79     77123.79   -34.442486   -34.442486 
   14000    -2074.611    -2074.611   -2148.1005   -2148.1005    284.41194    284.41194    76814.862    76814.862    242.01834    242.01834 
Loop time of 18.9716 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.554 ns/day, 5.270 hours/ns, 52.710 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.787     | 18.787     | 18.787     |   0.0 | 99.03
Neigh   | 0.044573   | 0.044573   | 0.044573   |   0.0 |  0.23
Comm    | 0.020424   | 0.020424   | 0.020424   |   0.0 |  0.11
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.089324   | 0.089324   | 0.089324   |   0.0 |  0.47
Other   |            | 0.03047    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2879.00 ave        2879 max        2879 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:      62972.0 ave       62972 max       62972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62972
Ave neighs/atom = 31.486000
Neighbor list builds = 12
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
77002.1003539804

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0