# 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 4.2905998453497896*${_u_distance}
variable latticeconst_converted equal 4.2905998453497896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.29059984534979
Lattice spacing in x,y,z = 4.2906 4.2906 4.2906
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.906 42.906 42.906)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000291109 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
pair_coeff    * * Na
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 78986.7124724339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 78986.7124724339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 78986.7124724339 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.57778
  ghost atom cutoff = 7.57778
  binsize = 3.78889, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.57778
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2152.5884   -2152.5884   -2218.0001   -2218.0001       253.15       253.15    78986.712    78986.712    884.54608    884.54608 
    1000   -2099.4094   -2099.4094   -2162.8426   -2162.8426    245.49307    245.49307    83360.019    83360.019   -246.84705   -246.84705 
Loop time of 5.37561 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.073 ns/day, 1.493 hours/ns, 186.025 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9301     | 4.9301     | 4.9301     |   0.0 | 91.71
Neigh   | 0.11429    | 0.11429    | 0.11429    |   0.0 |  2.13
Comm    | 0.039264   | 0.039264   | 0.039264   |   0.0 |  0.73
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26237    | 0.26237    | 0.26237    |   0.0 |  4.88
Other   |            | 0.02953    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  98400 ave 98400 max 98400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98400
Ave neighs/atom = 49.2
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2099.4094   -2099.4094   -2162.8426   -2162.8426    245.49307    245.49307    83360.019    83360.019   -246.84705   -246.84705 
    2000   -2095.7234   -2095.7234   -2161.3586   -2161.3586    254.01505    254.01505    83142.376    83142.376   -75.091839   -75.091839 
Loop time of 4.94726 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.464 ns/day, 1.374 hours/ns, 202.132 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5537     | 4.5537     | 4.5537     |   0.0 | 92.04
Neigh   | 0.13058    | 0.13058    | 0.13058    |   0.0 |  2.64
Comm    | 0.041485   | 0.041485   | 0.041485   |   0.0 |  0.84
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.19161    | 0.19161    | 0.19161    |   0.0 |  3.87
Other   |            | 0.02987    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99362 ave 99362 max 99362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99362
Ave neighs/atom = 49.681
Neighbor list builds = 11
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2095.7234   -2095.7234   -2161.3586   -2161.3586    254.01505    254.01505    83142.376    83142.376   -75.091839   -75.091839 
    3000   -2096.2961   -2096.2961   -2162.3631   -2162.3631     255.6862     255.6862    83188.756    83188.756   -109.20927   -109.20927 
Loop time of 6.22401 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.882 ns/day, 1.729 hours/ns, 160.668 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7915     | 5.7915     | 5.7915     |   0.0 | 93.05
Neigh   | 0.11899    | 0.11899    | 0.11899    |   0.0 |  1.91
Comm    | 0.039201   | 0.039201   | 0.039201   |   0.0 |  0.63
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.26466    | 0.26466    | 0.26466    |   0.0 |  4.25
Other   |            | 0.009634   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99142 ave 99142 max 99142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99142
Ave neighs/atom = 49.571
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2096.2961   -2096.2961   -2162.3631   -2162.3631     255.6862     255.6862    83188.756    83188.756   -109.20927   -109.20927 
    4000   -2093.9539   -2093.9539   -2160.3603   -2160.3603    256.99935    256.99935    83197.617    83197.617    -21.14958    -21.14958 
Loop time of 5.67687 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.220 ns/day, 1.577 hours/ns, 176.153 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0891     | 5.0891     | 5.0891     |   0.0 | 89.65
Neigh   | 0.11966    | 0.11966    | 0.11966    |   0.0 |  2.11
Comm    | 0.08067    | 0.08067    | 0.08067    |   0.0 |  1.42
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37575    | 0.37575    | 0.37575    |   0.0 |  6.62
Other   |            | 0.01165    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99002 ave 99002 max 99002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99002
Ave neighs/atom = 49.501
Neighbor list builds = 11
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2093.9539   -2093.9539   -2160.3603   -2160.3603    256.99935    256.99935    83197.617    83197.617    -21.14958    -21.14958 
    5000   -2098.2682   -2098.2682   -2163.0517   -2163.0517    250.71905    250.71905    83164.262    83164.262    5.4935901    5.4935901 
Loop time of 6.05021 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.280 ns/day, 1.681 hours/ns, 165.284 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5947     | 5.5947     | 5.5947     |   0.0 | 92.47
Neigh   | 0.14143    | 0.14143    | 0.14143    |   0.0 |  2.34
Comm    | 0.099279   | 0.099279   | 0.099279   |   0.0 |  1.64
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20513    | 0.20513    | 0.20513    |   0.0 |  3.39
Other   |            | 0.009668   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99220 ave 99220 max 99220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99220
Ave neighs/atom = 49.61
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 = 249.52285896587, Press = 46.9881510818496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2098.2682   -2098.2682   -2163.0517   -2163.0517    250.71905    250.71905    83164.262    83164.262    5.4935901    5.4935901 
    6000   -2095.8516   -2095.8516   -2161.8764   -2161.8764    255.52269    255.52269    82936.968    82936.968    151.47515    151.47515 
Loop time of 6.21947 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.892 ns/day, 1.728 hours/ns, 160.786 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7051     | 5.7051     | 5.7051     |   0.0 | 91.73
Neigh   | 0.098325   | 0.098325   | 0.098325   |   0.0 |  1.58
Comm    | 0.059078   | 0.059078   | 0.059078   |   0.0 |  0.95
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3474     | 0.3474     | 0.3474     |   0.0 |  5.59
Other   |            | 0.009526   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99840 ave 99840 max 99840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99840
Ave neighs/atom = 49.92
Neighbor list builds = 11
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 = 253.121184034209, Press = 14.8739493079564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2095.8516   -2095.8516   -2161.8764   -2161.8764    255.52269    255.52269    82936.968    82936.968    151.47515    151.47515 
    7000   -2095.0457   -2095.0457   -2159.9082   -2159.9082    251.02424    251.02424    83023.398    83023.398     102.4121     102.4121 
Loop time of 6.42181 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.454 ns/day, 1.784 hours/ns, 155.719 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9239     | 5.9239     | 5.9239     |   0.0 | 92.25
Neigh   | 0.14258    | 0.14258    | 0.14258    |   0.0 |  2.22
Comm    | 0.019634   | 0.019634   | 0.019634   |   0.0 |  0.31
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30579    | 0.30579    | 0.30579    |   0.0 |  4.76
Other   |            | 0.02989    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99368 ave 99368 max 99368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99368
Ave neighs/atom = 49.684
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 = 252.757604169221, Press = -7.80445334722358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2095.0457   -2095.0457   -2159.9082   -2159.9082    251.02424    251.02424    83023.398    83023.398     102.4121     102.4121 
    8000   -2097.2046   -2097.2046   -2161.5785   -2161.5785    249.13367    249.13367    83407.096    83407.096   -275.12755   -275.12755 
Loop time of 6.36335 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.578 ns/day, 1.768 hours/ns, 157.150 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8013     | 5.8013     | 5.8013     |   0.0 | 91.17
Neigh   | 0.14473    | 0.14473    | 0.14473    |   0.0 |  2.27
Comm    | 0.079699   | 0.079699   | 0.079699   |   0.0 |  1.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32755    | 0.32755    | 0.32755    |   0.0 |  5.15
Other   |            | 0.01003    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  98660 ave 98660 max 98660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98660
Ave neighs/atom = 49.33
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 = 252.909274327501, Press = -1.08924506058073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2097.2046   -2097.2046   -2161.5785   -2161.5785    249.13367    249.13367    83407.096    83407.096   -275.12755   -275.12755 
    9000   -2097.9157   -2097.9157   -2164.2243   -2164.2243      256.621      256.621    82906.617    82906.617    165.84982    165.84982 
Loop time of 6.35895 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.587 ns/day, 1.766 hours/ns, 157.259 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9418     | 5.9418     | 5.9418     |   0.0 | 93.44
Neigh   | 0.1222     | 0.1222     | 0.1222     |   0.0 |  1.92
Comm    | 0.039255   | 0.039255   | 0.039255   |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.246      | 0.246      | 0.246      |   0.0 |  3.87
Other   |            | 0.009637   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  100164 ave 100164 max 100164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 100164
Ave neighs/atom = 50.082
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 = 253.111482138629, Press = 5.44309805076336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2097.9157   -2097.9157   -2164.2243   -2164.2243      256.621      256.621    82906.617    82906.617    165.84982    165.84982 
   10000   -2098.0691   -2098.0691   -2163.3005   -2163.3005     252.4524     252.4524    83054.754    83054.754    60.266988    60.266988 
Loop time of 6.23674 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.853 ns/day, 1.732 hours/ns, 160.340 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6791     | 5.6791     | 5.6791     |   0.0 | 91.06
Neigh   | 0.10123    | 0.10123    | 0.10123    |   0.0 |  1.62
Comm    | 0.099568   | 0.099568   | 0.099568   |   0.0 |  1.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34707    | 0.34707    | 0.34707    |   0.0 |  5.56
Other   |            | 0.009699   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99236 ave 99236 max 99236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99236
Ave neighs/atom = 49.618
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 = 253.204999903758, Press = -0.757570371037914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2098.0691   -2098.0691   -2163.3005   -2163.3005     252.4524     252.4524    83054.754    83054.754    60.266988    60.266988 
   11000   -2095.5808   -2095.5808   -2160.3039   -2160.3039    250.48485    250.48485    83306.493    83306.493   -147.34111   -147.34111 
Loop time of 6.47795 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.338 ns/day, 1.799 hours/ns, 154.370 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0212     | 6.0212     | 6.0212     |   0.0 | 92.95
Neigh   | 0.11973    | 0.11973    | 0.11973    |   0.0 |  1.85
Comm    | 0.01968    | 0.01968    | 0.01968    |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30722    | 0.30722    | 0.30722    |   0.0 |  4.74
Other   |            | 0.01006    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99310 ave 99310 max 99310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99310
Ave neighs/atom = 49.655
Neighbor list builds = 11
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 = 253.084822192579, Press = 0.256766007660357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2095.5808   -2095.5808   -2160.3039   -2160.3039    250.48485    250.48485    83306.493    83306.493   -147.34111   -147.34111 
   12000   -2098.0196   -2098.0196    -2161.556    -2161.556    245.89227    245.89227    83223.048    83223.048   -158.84328   -158.84328 
Loop time of 6.39229 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.516 ns/day, 1.776 hours/ns, 156.438 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0157     | 6.0157     | 6.0157     |   0.0 | 94.11
Neigh   | 0.1216     | 0.1216     | 0.1216     |   0.0 |  1.90
Comm    | 0.079497   | 0.079497   | 0.079497   |   0.0 |  1.24
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16578    | 0.16578    | 0.16578    |   0.0 |  2.59
Other   |            | 0.009733   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99814 ave 99814 max 99814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99814
Ave neighs/atom = 49.907
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 = 253.114171320001, Press = 3.4500068005389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2098.0196   -2098.0196    -2161.556    -2161.556    245.89227    245.89227    83223.048    83223.048   -158.84328   -158.84328 
   13000     -2098.45     -2098.45   -2161.8284   -2161.8284     245.2809     245.2809    82818.108    82818.108    358.81968    358.81968 
Loop time of 6.22401 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.882 ns/day, 1.729 hours/ns, 160.668 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9383     | 5.9383     | 5.9383     |   0.0 | 95.41
Neigh   | 0.065605   | 0.065605   | 0.065605   |   0.0 |  1.05
Comm    | 0.043939   | 0.043939   | 0.043939   |   0.0 |  0.71
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14642    | 0.14642    | 0.14642    |   0.0 |  2.35
Other   |            | 0.02969    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99796 ave 99796 max 99796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99796
Ave neighs/atom = 49.898
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 = 252.993958803138, Press = 0.791614283645537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -2098.45     -2098.45   -2161.8284   -2161.8284     245.2809     245.2809    82818.108    82818.108    358.81968    358.81968 
   14000   -2093.8731   -2093.8731   -2161.2228   -2161.2228    260.65006    260.65006    83047.583    83047.583    161.59859    161.59859 
Loop time of 6.47425 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.345 ns/day, 1.798 hours/ns, 154.458 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9711     | 5.9711     | 5.9711     |   0.0 | 92.23
Neigh   | 0.14528    | 0.14528    | 0.14528    |   0.0 |  2.24
Comm    | 0.040061   | 0.040061   | 0.040061   |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  4.45
Other   |            | 0.02995    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2939 ave 2939 max 2939 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  99386 ave 99386 max 99386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99386
Ave neighs/atom = 49.693
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
83137.620937793

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0