# 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 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.61473 3.61473 3.61473
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000406027 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_NN_Johnson_1988_Cu__MO_887933271505_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47231.044    47231.044    3193.0716    3193.0716 
    1000   -13965.674   -13965.674   -14108.065   -14108.065    275.46553    275.46553    47879.377    47879.377   -1482.0952   -1482.0952 
Loop time of 16.2555 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.315 ns/day, 4.515 hours/ns, 61.518 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.535     | 15.535     | 15.535     |   0.0 | 95.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22117    | 0.22117    | 0.22117    |   0.0 |  1.36
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47892    | 0.47892    | 0.47892    |   0.0 |  2.95
Other   |            | 0.02007    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13965.674   -13965.674   -14108.065   -14108.065    275.46553    275.46553    47879.377    47879.377   -1482.0952   -1482.0952 
    2000   -13981.155   -13981.155   -14118.188   -14118.188    265.09873    265.09873    47767.016    47767.016    269.86903    269.86903 
Loop time of 16.6716 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.182 ns/day, 4.631 hours/ns, 59.982 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.076     | 16.076     | 16.076     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16583    | 0.16583    | 0.16583    |   0.0 |  0.99
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37727    | 0.37727    | 0.37727    |   0.0 |  2.26
Other   |            | 0.05253    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5247 ave 5247 max 5247 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:  219160 ave 219160 max 219160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219160
Ave neighs/atom = 54.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13981.155   -13981.155   -14118.188   -14118.188    265.09873    265.09873    47767.016    47767.016    269.86903    269.86903 
    3000   -13967.983   -13967.983   -14109.959   -14109.959    274.66241    274.66241    47818.221    47818.221   -254.03248   -254.03248 
Loop time of 16.8011 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.143 ns/day, 4.667 hours/ns, 59.520 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.216     | 16.216     | 16.216     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11542    | 0.11542    | 0.11542    |   0.0 |  0.69
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34943    | 0.34943    | 0.34943    |   0.0 |  2.08
Other   |            | 0.1197     |            |       |  0.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5290 ave 5290 max 5290 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:  218808 ave 218808 max 218808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218808
Ave neighs/atom = 54.702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13967.983   -13967.983   -14109.959   -14109.959    274.66241    274.66241    47818.221    47818.221   -254.03248   -254.03248 
    4000   -13975.422   -13975.422   -14114.755   -14114.755    269.54866    269.54866    47765.292    47765.292    562.11718    562.11718 
Loop time of 17.3935 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.967 ns/day, 4.832 hours/ns, 57.493 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.779     | 16.779     | 16.779     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096451   | 0.096451   | 0.096451   |   0.0 |  0.55
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.44833    | 0.44833    | 0.44833    |   0.0 |  2.58
Other   |            | 0.06952    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5320 ave 5320 max 5320 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:  218548 ave 218548 max 218548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218548
Ave neighs/atom = 54.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13975.422   -13975.422   -14114.755   -14114.755    269.54866    269.54866    47765.292    47765.292    562.11718    562.11718 
    5000   -13969.303   -13969.303   -14112.841   -14112.841    277.68304    277.68304    47861.175    47861.175   -1818.2773   -1818.2773 
Loop time of 16.6482 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.190 ns/day, 4.625 hours/ns, 60.066 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.08      | 16.08      | 16.08      |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15671    | 0.15671    | 0.15671    |   0.0 |  0.94
Output  | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 |   0.0 |  0.00
Modify  | 0.35169    | 0.35169    | 0.35169    |   0.0 |  2.11
Other   |            | 0.05957    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5342 ave 5342 max 5342 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:  218566 ave 218566 max 218566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218566
Ave neighs/atom = 54.6415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.737471122402, Press = 37.6797361300819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13969.303   -13969.303   -14112.841   -14112.841    277.68304    277.68304    47861.175    47861.175   -1818.2773   -1818.2773 
    6000    -13975.31    -13975.31   -14114.513   -14114.513    269.29797    269.29797    47727.893    47727.893    1816.8337    1816.8337 
Loop time of 16.6624 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.185 ns/day, 4.628 hours/ns, 60.015 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.244     | 16.244     | 16.244     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076116   | 0.076116   | 0.076116   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32252    | 0.32252    | 0.32252    |   0.0 |  1.94
Other   |            | 0.01952    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5287 ave 5287 max 5287 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:  218694 ave 218694 max 218694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218694
Ave neighs/atom = 54.6735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.378488339189, Press = 14.5783328822195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13975.31    -13975.31   -14114.513   -14114.513    269.29797    269.29797    47727.893    47727.893    1816.8337    1816.8337 
    7000   -13964.539   -13964.539   -14106.611   -14106.611    274.84877    274.84877     47864.07     47864.07   -1513.4743   -1513.4743 
Loop time of 15.3054 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.645 ns/day, 4.252 hours/ns, 65.336 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.752     | 14.752     | 14.752     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066106   | 0.066106   | 0.066106   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44797    | 0.44797    | 0.44797    |   0.0 |  2.93
Other   |            | 0.03954    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5248 ave 5248 max 5248 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:  218768 ave 218768 max 218768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218768
Ave neighs/atom = 54.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202408872601, Press = -0.91603689942806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13964.539   -13964.539   -14106.611   -14106.611    274.84877    274.84877     47864.07     47864.07   -1513.4743   -1513.4743 
    8000   -13973.089   -13973.089   -14114.558   -14114.558    273.68183    273.68183    47725.537    47725.537    1953.4883    1953.4883 
Loop time of 16.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.330 ns/day, 4.503 hours/ns, 61.694 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.492     | 15.492     | 15.492     |   0.0 | 95.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11538    | 0.11538    | 0.11538    |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56194    | 0.56194    | 0.56194    |   0.0 |  3.47
Other   |            | 0.03927    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5162 ave 5162 max 5162 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:  218360 ave 218360 max 218360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218360
Ave neighs/atom = 54.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.32859306567, Press = 7.69801509788933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13973.089   -13973.089   -14114.558   -14114.558    273.68183    273.68183    47725.537    47725.537    1953.4883    1953.4883 
    9000   -13971.393   -13971.393   -14109.338   -14109.338    266.86387    266.86387    47864.696    47864.696   -1655.9505   -1655.9505 
Loop time of 16.3212 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.294 ns/day, 4.534 hours/ns, 61.270 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.793     | 15.793     | 15.793     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056008   | 0.056008   | 0.056008   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4429     | 0.4429     | 0.4429     |   0.0 |  2.71
Other   |            | 0.02943    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5249 ave 5249 max 5249 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:  218776 ave 218776 max 218776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218776
Ave neighs/atom = 54.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.28903793119, Press = 0.341561264896285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13971.393   -13971.393   -14109.338   -14109.338    266.86387    266.86387    47864.696    47864.696   -1655.9505   -1655.9505 
   10000   -13971.346   -13971.346   -14113.755   -14113.755    275.50046    275.50046    47755.123    47755.123    1018.1527    1018.1527 
Loop time of 15.4716 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.584 ns/day, 4.298 hours/ns, 64.635 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    | 15.055     | 15.055     | 15.055     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055203   | 0.055203   | 0.055203   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32229    | 0.32229    | 0.32229    |   0.0 |  2.08
Other   |            | 0.0393     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5209 ave 5209 max 5209 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:  218558 ave 218558 max 218558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218558
Ave neighs/atom = 54.6395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.453901658084, Press = 4.67602085506084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13971.346   -13971.346   -14113.755   -14113.755    275.50046    275.50046    47755.123    47755.123    1018.1527    1018.1527 
   11000   -13974.091   -13974.091   -14115.552   -14115.552    273.66771    273.66771    47808.449    47808.449   -517.36192   -517.36192 
Loop time of 15.4768 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.583 ns/day, 4.299 hours/ns, 64.613 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.818     | 14.818     | 14.818     |   0.0 | 95.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14629    | 0.14629    | 0.14629    |   0.0 |  0.95
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49319    | 0.49319    | 0.49319    |   0.0 |  3.19
Other   |            | 0.01938    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5259 ave 5259 max 5259 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:  218436 ave 218436 max 218436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218436
Ave neighs/atom = 54.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.426317233765, Press = 1.2901288575141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13974.091   -13974.091   -14115.552   -14115.552    273.66771    273.66771    47808.449    47808.449   -517.36192   -517.36192 
   12000   -13974.417   -13974.417   -14117.692   -14117.692    277.17425    277.17425    47781.637    47781.637    244.24439    244.24439 
Loop time of 15.0405 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.745 ns/day, 4.178 hours/ns, 66.487 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.563     | 14.563     | 14.563     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076155   | 0.076155   | 0.076155   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35182    | 0.35182    | 0.35182    |   0.0 |  2.34
Other   |            | 0.04951    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5302 ave 5302 max 5302 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:  218810 ave 218810 max 218810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218810
Ave neighs/atom = 54.7025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.470186175698, Press = -0.54609187291224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13974.417   -13974.417   -14117.692   -14117.692    277.17425    277.17425    47781.637    47781.637    244.24439    244.24439 
   13000   -13976.352   -13976.352   -14117.226   -14117.226    272.52911    272.52911    47783.062    47783.062    -79.29657    -79.29657 
Loop time of 15.1118 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.717 ns/day, 4.198 hours/ns, 66.173 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    | 14.601     | 14.601     | 14.601     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056274   | 0.056274   | 0.056274   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41516    | 0.41516    | 0.41516    |   0.0 |  2.75
Other   |            | 0.03965    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5278 ave 5278 max 5278 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:  218890 ave 218890 max 218890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218890
Ave neighs/atom = 54.7225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.26277614759, Press = 5.84690605154001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13976.352   -13976.352   -14117.226   -14117.226    272.52911    272.52911    47783.062    47783.062    -79.29657    -79.29657 
   14000   -13969.629   -13969.629   -14109.936   -14109.936    271.43295    271.43295    47807.315    47807.315    46.062623    46.062623 
Loop time of 15.1928 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.687 ns/day, 4.220 hours/ns, 65.821 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.529     | 14.529     | 14.529     |   0.0 | 95.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096123   | 0.096123   | 0.096123   |   0.0 |  0.63
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.52832    | 0.52832    | 0.52832    |   0.0 |  3.48
Other   |            | 0.03949    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5254 ave 5254 max 5254 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:  218676 ave 218676 max 218676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218676
Ave neighs/atom = 54.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.194462251628, Press = -5.77032297086663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13969.629   -13969.629   -14109.936   -14109.936    271.43295    271.43295    47807.315    47807.315    46.062623    46.062623 
   15000    -13975.52    -13975.52   -14115.348   -14115.348    270.50731    270.50731    47768.905    47768.905    459.50208    459.50208 
Loop time of 14.6872 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.883 ns/day, 4.080 hours/ns, 68.087 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    | 14.205     | 14.205     | 14.205     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11644    | 0.11644    | 0.11644    |   0.0 |  0.79
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32601    | 0.32601    | 0.32601    |   0.0 |  2.22
Other   |            | 0.03942    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5276 ave 5276 max 5276 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:  218582 ave 218582 max 218582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218582
Ave neighs/atom = 54.6455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.079551573687, Press = 6.01196837507125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13975.52    -13975.52   -14115.348   -14115.348    270.50731    270.50731    47768.905    47768.905    459.50208    459.50208 
   16000   -13971.203   -13971.203   -14110.813   -14110.813    270.08519    270.08519    47806.345    47806.345    45.736249    45.736249 
Loop time of 15.3281 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.637 ns/day, 4.258 hours/ns, 65.240 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.781     | 14.781     | 14.781     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056148   | 0.056148   | 0.056148   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41132    | 0.41132    | 0.41132    |   0.0 |  2.68
Other   |            | 0.07956    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5317 ave 5317 max 5317 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:  218594 ave 218594 max 218594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218594
Ave neighs/atom = 54.6485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47795.1577827822

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0