# 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 5.334010653197765*${_u_distance}
variable latticeconst_converted equal 5.334010653197765*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.33401065319777
Lattice spacing in x,y,z = 5.33401 5.33401 5.33401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000306845 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * K
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 151761.509005975    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 151761.509005975*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 151761.509005975 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 = 19.0102
  ghost atom cutoff = 19.0102
  binsize = 9.5051, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 19.0102
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1604.9903   -1604.9903   -1670.4019   -1670.4019       253.15       253.15    151761.51    151761.51    460.37582    460.37582 
    1000   -1524.8438   -1524.8438   -1593.3808   -1593.3808    265.24547    265.24547    159428.44    159428.44    83.021053    83.021053 
Loop time of 37.6984 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.292 ns/day, 10.472 hours/ns, 26.526 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.962     | 36.962     | 36.962     |   0.0 | 98.05
Neigh   | 0.40872    | 0.40872    | 0.40872    |   0.0 |  1.08
Comm    | 0.088814   | 0.088814   | 0.088814   |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20475    | 0.20475    | 0.20475    |   0.0 |  0.54
Other   |            | 0.03366    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7913 ave 7913 max 7913 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:  701904 ave 701904 max 701904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701904
Ave neighs/atom = 350.952
Neighbor list builds = 9
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) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1524.8438   -1524.8438   -1593.3808   -1593.3808    265.24547    265.24547    159428.44    159428.44    83.021053    83.021053 
    2000   -1533.8441   -1533.8441   -1597.2448   -1597.2448    245.36744    245.36744    159142.32    159142.32    56.820533    56.820533 
Loop time of 34.9453 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.472 ns/day, 9.707 hours/ns, 28.616 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.353     | 34.353     | 34.353     |   0.0 | 98.30
Neigh   | 0.34806    | 0.34806    | 0.34806    |   0.0 |  1.00
Comm    | 0.087537   | 0.087537   | 0.087537   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14382    | 0.14382    | 0.14382    |   0.0 |  0.41
Other   |            | 0.01338    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7888 ave 7888 max 7888 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:  704784 ave 704784 max 704784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704784
Ave neighs/atom = 352.392
Neighbor list builds = 9
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) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1533.8441   -1533.8441   -1597.2448   -1597.2448    245.36744    245.36744    159142.32    159142.32    56.820533    56.820533 
    3000   -1536.2114   -1536.2114   -1601.7708   -1601.7708    253.72142    253.72142    158645.16    158645.16    97.158299    97.158299 
Loop time of 37.7373 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.290 ns/day, 10.483 hours/ns, 26.499 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.911     | 36.911     | 36.911     |   0.0 | 97.81
Neigh   | 0.41261    | 0.41261    | 0.41261    |   0.0 |  1.09
Comm    | 0.13727    | 0.13727    | 0.13727    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26345    | 0.26345    | 0.26345    |   0.0 |  0.70
Other   |            | 0.01325    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7916 ave 7916 max 7916 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:  704258 ave 704258 max 704258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704258
Ave neighs/atom = 352.129
Neighbor list builds = 10
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) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1536.2114   -1536.2114   -1601.7708   -1601.7708    253.72142    253.72142    158645.16    158645.16    97.158299    97.158299 
    4000   -1535.4148   -1535.4148   -1601.5379   -1601.5379     255.9034     255.9034    159316.08    159316.08   -10.414698   -10.414698 
Loop time of 43.8586 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.970 ns/day, 12.183 hours/ns, 22.801 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.996     | 42.996     | 42.996     |   0.0 | 98.03
Neigh   | 0.46499    | 0.46499    | 0.46499    |   0.0 |  1.06
Comm    | 0.19815    | 0.19815    | 0.19815    |   0.0 |  0.45
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.14597    | 0.14597    | 0.14597    |   0.0 |  0.33
Other   |            | 0.05336    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7937 ave 7937 max 7937 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:  700496 ave 700496 max 700496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700496
Ave neighs/atom = 350.248
Neighbor list builds = 9
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) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1535.4148   -1535.4148   -1601.5379   -1601.5379     255.9034     255.9034    159316.08    159316.08   -10.414698   -10.414698 
    5000   -1534.3618   -1534.3618   -1598.3681   -1598.3681    247.71075    247.71075    159765.05    159765.05   -51.142753   -51.142753 
Loop time of 42.485 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.621     | 41.621     | 41.621     |   0.0 | 97.97
Neigh   | 0.49872    | 0.49872    | 0.49872    |   0.0 |  1.17
Comm    | 0.10718    | 0.10718    | 0.10718    |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24498    | 0.24498    | 0.24498    |   0.0 |  0.58
Other   |            | 0.01325    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7871 ave 7871 max 7871 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:  700896 ave 700896 max 700896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700896
Ave neighs/atom = 350.448
Neighbor list builds = 9
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 = 256.059974159996, Press = -22.4522214089573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1534.3618   -1534.3618   -1598.3681   -1598.3681    247.71075    247.71075    159765.05    159765.05   -51.142753   -51.142753 
    6000   -1532.7791   -1532.7791   -1598.4894   -1598.4894    254.30583    254.30583    159791.04    159791.04   -45.836704   -45.836704 
Loop time of 38.2424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.623 hours/ns, 26.149 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.495     | 37.495     | 37.495     |   0.0 | 98.05
Neigh   | 0.41334    | 0.41334    | 0.41334    |   0.0 |  1.08
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17313    | 0.17313    | 0.17313    |   0.0 |  0.45
Other   |            | 0.01355    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7898 ave 7898 max 7898 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:  701888 ave 701888 max 701888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701888
Ave neighs/atom = 350.944
Neighbor list builds = 9
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 = 253.117325444496, Press = -1.71630599637328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1532.7791   -1532.7791   -1598.4894   -1598.4894    254.30583    254.30583    159791.04    159791.04   -45.836704   -45.836704 
    7000     -1535.75     -1535.75   -1599.5451   -1599.5451    246.89359    246.89359    159379.53    159379.53   -12.969737   -12.969737 
Loop time of 35.8546 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.410 ns/day, 9.960 hours/ns, 27.890 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.196     | 35.196     | 35.196     |   0.0 | 98.16
Neigh   | 0.37035    | 0.37035    | 0.37035    |   0.0 |  1.03
Comm    | 0.1273     | 0.1273     | 0.1273     |   0.0 |  0.36
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14737    | 0.14737    | 0.14737    |   0.0 |  0.41
Other   |            | 0.01333    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7938 ave 7938 max 7938 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:  700508 ave 700508 max 700508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700508
Ave neighs/atom = 350.254
Neighbor list builds = 9
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 = 253.371817808645, Press = -1.86791982220071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -1535.75     -1535.75   -1599.5451   -1599.5451    246.89359    246.89359    159379.53    159379.53   -12.969737   -12.969737 
    8000   -1534.8412   -1534.8412   -1599.8573   -1599.8573    251.61931    251.61931    159253.67    159253.67    11.729466    11.729466 
Loop time of 33.4183 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.585 ns/day, 9.283 hours/ns, 29.924 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.773     | 32.773     | 32.773     |   0.0 | 98.07
Neigh   | 0.35807    | 0.35807    | 0.35807    |   0.0 |  1.07
Comm    | 0.087055   | 0.087055   | 0.087055   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18719    | 0.18719    | 0.18719    |   0.0 |  0.56
Other   |            | 0.01333    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7888 ave 7888 max 7888 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:  701218 ave 701218 max 701218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701218
Ave neighs/atom = 350.609
Neighbor list builds = 9
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 = 253.257712716536, Press = -0.31985139225599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1534.8412   -1534.8412   -1599.8573   -1599.8573    251.61931    251.61931    159253.67    159253.67    11.729466    11.729466 
    9000   -1537.0257   -1537.0257   -1601.1123   -1601.1123    248.02177    248.02177     159194.6     159194.6   0.45897119   0.45897119 
Loop time of 36.2776 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.382 ns/day, 10.077 hours/ns, 27.565 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.54      | 35.54      | 35.54      |   0.0 | 97.97
Neigh   | 0.42824    | 0.42824    | 0.42824    |   0.0 |  1.18
Comm    | 0.087093   | 0.087093   | 0.087093   |   0.0 |  0.24
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.16858    | 0.16858    | 0.16858    |   0.0 |  0.46
Other   |            | 0.05339    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7897 ave 7897 max 7897 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:  700844 ave 700844 max 700844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700844
Ave neighs/atom = 350.422
Neighbor list builds = 9
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 = 253.347735634067, Press = -1.71774553276597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1537.0257   -1537.0257   -1601.1123   -1601.1123    248.02177    248.02177     159194.6     159194.6   0.45897119   0.45897119 
   10000   -1535.9859   -1535.9859   -1599.6172   -1599.6172    246.25963    246.25963    159362.02    159362.02   -9.6829472   -9.6829472 
Loop time of 37.17 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.324 ns/day, 10.325 hours/ns, 26.903 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.407     | 36.407     | 36.407     |   0.0 | 97.95
Neigh   | 0.4141     | 0.4141     | 0.4141     |   0.0 |  1.11
Comm    | 0.086997   | 0.086997   | 0.086997   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20803    | 0.20803    | 0.20803    |   0.0 |  0.56
Other   |            | 0.05341    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7836 ave 7836 max 7836 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:  701446 ave 701446 max 701446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701446
Ave neighs/atom = 350.723
Neighbor list builds = 9
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 = 253.094196735849, Press = -1.40795133069814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1535.9859   -1535.9859   -1599.6172   -1599.6172    246.25963    246.25963    159362.02    159362.02   -9.6829472   -9.6829472 
   11000   -1531.6639   -1531.6639   -1597.7914   -1597.7914    255.92011    255.92011    159691.89    159691.89   -28.450704   -28.450704 
Loop time of 34.3253 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.517 ns/day, 9.535 hours/ns, 29.133 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.632     | 33.632     | 33.632     |   0.0 | 97.98
Neigh   | 0.36539    | 0.36539    | 0.36539    |   0.0 |  1.06
Comm    | 0.12726    | 0.12726    | 0.12726    |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16793    | 0.16793    | 0.16793    |   0.0 |  0.49
Other   |            | 0.03317    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7749 ave 7749 max 7749 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:  696902 ave 696902 max 696902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696902
Ave neighs/atom = 348.451
Neighbor list builds = 9
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 = 253.075898384281, Press = -2.14659419881485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1531.6639   -1531.6639   -1597.7914   -1597.7914    255.92011    255.92011    159691.89    159691.89   -28.450704   -28.450704 
   12000   -1532.7304   -1532.7304   -1599.0427   -1599.0427    256.63554    256.63554     159224.7     159224.7    34.663383    34.663383 
Loop time of 35.524 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.432 ns/day, 9.868 hours/ns, 28.150 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.789     | 34.789     | 34.789     |   0.0 | 97.93
Neigh   | 0.36722    | 0.36722    | 0.36722    |   0.0 |  1.03
Comm    | 0.086785   | 0.086785   | 0.086785   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26728    | 0.26728    | 0.26728    |   0.0 |  0.75
Other   |            | 0.01329    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7860 ave 7860 max 7860 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:  698808 ave 698808 max 698808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698808
Ave neighs/atom = 349.404
Neighbor list builds = 9
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 = 253.230266622616, Press = -1.44020381191194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1532.7304   -1532.7304   -1599.0427   -1599.0427    256.63554    256.63554     159224.7     159224.7    34.663383    34.663383 
   13000   -1535.8589   -1535.8589   -1599.8133   -1599.8133    247.51012    247.51012     158289.1     158289.1    153.97795    153.97795 
Loop time of 34.346 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.516 ns/day, 9.541 hours/ns, 29.115 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.598     | 33.598     | 33.598     |   0.0 | 97.82
Neigh   | 0.3897     | 0.3897     | 0.3897     |   0.0 |  1.13
Comm    | 0.067399   | 0.067399   | 0.067399   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25751    | 0.25751    | 0.25751    |   0.0 |  0.75
Other   |            | 0.03331    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7955 ave 7955 max 7955 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:  705574 ave 705574 max 705574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705574
Ave neighs/atom = 352.787
Neighbor list builds = 10
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 = 253.24323387552, Press = -1.32250236793806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1535.8589   -1535.8589   -1599.8133   -1599.8133    247.51012    247.51012     158289.1     158289.1    153.97795    153.97795 
   14000   -1533.7612   -1533.7612   -1598.9381   -1598.9381    252.24159    252.24159    159002.36    159002.36    59.653684    59.653684 
Loop time of 34.5287 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.502 ns/day, 9.591 hours/ns, 28.961 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.793     | 33.793     | 33.793     |   0.0 | 97.87
Neigh   | 0.42548    | 0.42548    | 0.42548    |   0.0 |  1.23
Comm    | 0.088179   | 0.088179   | 0.088179   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1883     | 0.1883     | 0.1883     |   0.0 |  0.55
Other   |            | 0.03346    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7915 ave 7915 max 7915 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:  700810 ave 700810 max 700810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700810
Ave neighs/atom = 350.405
Neighbor list builds = 10
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 = 253.396491080027, Press = -1.18000147203506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1533.7612   -1533.7612   -1598.9381   -1598.9381    252.24159    252.24159    159002.36    159002.36    59.653684    59.653684 
   15000   -1530.6734   -1530.6734   -1596.7802   -1596.7802    255.84014    255.84014    159407.52    159407.52    25.547984    25.547984 
Loop time of 34.3449 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.516 ns/day, 9.540 hours/ns, 29.116 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.725     | 33.725     | 33.725     |   0.0 | 98.20
Neigh   | 0.35121    | 0.35121    | 0.35121    |   0.0 |  1.02
Comm    | 0.06765    | 0.06765    | 0.06765    |   0.0 |  0.20
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.16722    | 0.16722    | 0.16722    |   0.0 |  0.49
Other   |            | 0.03341    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7822 ave 7822 max 7822 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:  699482 ave 699482 max 699482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699482
Ave neighs/atom = 349.741
Neighbor list builds = 9
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 = 253.34766652533, Press = -0.632517716616118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1530.6734   -1530.6734   -1596.7802   -1596.7802    255.84014    255.84014    159407.52    159407.52    25.547984    25.547984 
   16000   -1533.7876   -1533.7876   -1599.8914   -1599.8914    255.82849    255.82849    159312.79    159312.79     7.326686     7.326686 
Loop time of 34.4758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.506 ns/day, 9.577 hours/ns, 29.006 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.682     | 33.682     | 33.682     |   0.0 | 97.70
Neigh   | 0.36523    | 0.36523    | 0.36523    |   0.0 |  1.06
Comm    | 0.22782    | 0.22782    | 0.22782    |   0.0 |  0.66
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18773    | 0.18773    | 0.18773    |   0.0 |  0.54
Other   |            | 0.01347    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7879 ave 7879 max 7879 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:  699728 ave 699728 max 699728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699728
Ave neighs/atom = 349.864
Neighbor list builds = 9
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 = 253.403684052387, Press = -0.594958080054994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1533.7876   -1533.7876   -1599.8914   -1599.8914    255.82849    255.82849    159312.79    159312.79     7.326686     7.326686 
   17000   -1531.4346   -1531.4346   -1597.7351   -1597.7351    256.58987    256.58987    159389.77    159389.77    18.573076    18.573076 
Loop time of 34.4424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.702     | 33.702     | 33.702     |   0.0 | 97.85
Neigh   | 0.39151    | 0.39151    | 0.39151    |   0.0 |  1.14
Comm    | 0.087713   | 0.087713   | 0.087713   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22775    | 0.22775    | 0.22775    |   0.0 |  0.66
Other   |            | 0.03347    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7848 ave 7848 max 7848 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:  703002 ave 703002 max 703002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703002
Ave neighs/atom = 351.501
Neighbor list builds = 9
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
159346.768659974

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0