# 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 3.614958965778353*${_u_distance}
variable latticeconst_converted equal 3.614958965778353*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495896577835
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049901 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_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000
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 47240.0246599372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*1*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0246599372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0246599372 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 = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.785   -14018.785   -14159.979   -14159.979       273.15       273.15    47240.025    47240.025    3193.8154    3193.8154 
    1000   -13858.679   -13858.679   -14003.803   -14003.803    280.75293    280.75293    48577.789    48577.789   -3754.0986   -3754.0986 
Loop time of 24.7165 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.496 ns/day, 6.866 hours/ns, 40.459 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.354     | 24.354     | 24.354     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082321   | 0.082321   | 0.082321   |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21876    | 0.21876    | 0.21876    |   0.0 |  0.89
Other   |            | 0.06133    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13858.679   -13858.679   -14003.803   -14003.803    280.75293    280.75293    48577.789    48577.789   -3754.0986   -3754.0986 
    2000   -13874.788   -13874.788   -14012.426   -14012.426    266.26993    266.26993    48354.212    48354.212    468.77288    468.77288 
Loop time of 26.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.493 hours/ns, 37.073 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    | 26.484     | 26.484     | 26.484     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10818    | 0.10818    | 0.10818    |   0.0 |  0.40
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30065    | 0.30065    | 0.30065    |   0.0 |  1.11
Other   |            | 0.08129    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619770 ave 619770 max 619770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619770
Ave neighs/atom = 154.942
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13874.788   -13874.788   -14012.426   -14012.426    266.26993    266.26993    48354.212    48354.212    468.77288    468.77288 
    3000   -13865.745   -13865.745   -14007.861   -14007.861    274.93232    274.93232    48442.266    48442.266   -966.21016   -966.21016 
Loop time of 24.6445 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.846 hours/ns, 40.577 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    | 24.17      | 24.17      | 24.17      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2811     | 0.2811     | 0.2811     |   0.0 |  1.14
Other   |            | 0.06103    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624852 ave 624852 max 624852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624852
Ave neighs/atom = 156.213
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13865.745   -13865.745   -14007.861   -14007.861    274.93232    274.93232    48442.266    48442.266   -966.21016   -966.21016 
    4000   -13870.625   -13870.625   -14010.952   -14010.952    271.47106    271.47106    48448.087    48448.087   -1711.6365   -1711.6365 
Loop time of 26.4124 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.337 hours/ns, 37.861 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.814     | 25.814     | 25.814     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092976   | 0.092976   | 0.092976   |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46432    | 0.46432    | 0.46432    |   0.0 |  1.76
Other   |            | 0.04135    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622886 ave 622886 max 622886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622886
Ave neighs/atom = 155.721
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13870.625   -13870.625   -14010.952   -14010.952    271.47106    271.47106    48448.087    48448.087   -1711.6365   -1711.6365 
    5000   -13866.662   -13866.662    -14008.54    -14008.54    274.47122    274.47122    48393.273    48393.273    380.41992    380.41992 
Loop time of 27.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.198 ns/day, 7.504 hours/ns, 37.019 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    | 26.408     | 26.408     | 26.408     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072165   | 0.072165   | 0.072165   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49127    | 0.49127    | 0.49127    |   0.0 |  1.82
Other   |            | 0.04114    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622646 ave 622646 max 622646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622646
Ave neighs/atom = 155.661
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 = 275.029686950381, Press = 202.193248849672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13866.662   -13866.662    -14008.54    -14008.54    274.47122    274.47122    48393.273    48393.273    380.41992    380.41992 
    6000   -13871.097   -13871.097   -14008.193   -14008.193    265.22155    265.22155    48355.084    48355.084    1351.9533    1351.9533 
Loop time of 24.8861 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.472 ns/day, 6.913 hours/ns, 40.183 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.484     | 24.484     | 24.484     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053854   | 0.053854   | 0.053854   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30735    | 0.30735    | 0.30735    |   0.0 |  1.24
Other   |            | 0.0413     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624336 ave 624336 max 624336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624336
Ave neighs/atom = 156.084
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.980868656426, Press = 10.2511403723101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13871.097   -13871.097   -14008.193   -14008.193    265.22155    265.22155    48355.084    48355.084    1351.9533    1351.9533 
    7000   -13865.566   -13865.566   -14008.578   -14008.578    276.66583    276.66583    48475.044    48475.044   -1887.1254   -1887.1254 
Loop time of 24.3959 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.542 ns/day, 6.777 hours/ns, 40.991 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    | 23.855     | 23.855     | 23.855     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13236    | 0.13236    | 0.13236    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30685    | 0.30685    | 0.30685    |   0.0 |  1.26
Other   |            | 0.1013     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625060 ave 625060 max 625060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625060
Ave neighs/atom = 156.265
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 = 273.261943059395, Press = 6.63171663770263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13865.566   -13865.566   -14008.578   -14008.578    276.66583    276.66583    48475.044    48475.044   -1887.1254   -1887.1254 
    8000   -13872.564   -13872.564   -14009.907   -14009.907     265.6981     265.6981    48379.155    48379.155    423.41406    423.41406 
Loop time of 24.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.522 ns/day, 6.814 hours/ns, 40.768 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    | 24.047     | 24.047     | 24.047     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11242    | 0.11242    | 0.11242    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34788    | 0.34788    | 0.34788    |   0.0 |  1.42
Other   |            | 0.0213     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622080 ave 622080 max 622080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622080
Ave neighs/atom = 155.52
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 = 273.10594933685, Press = -9.83455310475115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13872.564   -13872.564   -14009.907   -14009.907     265.6981     265.6981    48379.155    48379.155    423.41406    423.41406 
    9000   -13866.491   -13866.491   -14009.675   -14009.675    276.99939    276.99939    48420.015    48420.015   -550.03374   -550.03374 
Loop time of 24.5437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.520 ns/day, 6.818 hours/ns, 40.744 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    | 24.022     | 24.022     | 24.022     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13251    | 0.13251    | 0.13251    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36771    | 0.36771    | 0.36771    |   0.0 |  1.50
Other   |            | 0.0216     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624390 ave 624390 max 624390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624390
Ave neighs/atom = 156.097
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 = 273.086794647003, Press = -7.3077425551719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13866.491   -13866.491   -14009.675   -14009.675    276.99939    276.99939    48420.015    48420.015   -550.03374   -550.03374 
   10000   -13872.127   -13872.127   -14010.899   -14010.899    268.46239    268.46239    48370.465    48370.465    310.37895    310.37895 
Loop time of 24.7039 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.497 ns/day, 6.862 hours/ns, 40.479 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    | 24.221     | 24.221     | 24.221     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092651   | 0.092651   | 0.092651   |   0.0 |  0.38
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34903    | 0.34903    | 0.34903    |   0.0 |  1.41
Other   |            | 0.04124    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623588 ave 623588 max 623588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623588
Ave neighs/atom = 155.897
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 = 273.129260344971, Press = -2.03937607154263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13872.127   -13872.127   -14010.899   -14010.899    268.46239    268.46239    48370.465    48370.465    310.37895    310.37895 
   11000   -13869.282   -13869.282   -14010.166   -14010.166    272.54986    272.54986    48405.268    48405.268   -303.91748   -303.91748 
Loop time of 24.4508 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.534 ns/day, 6.792 hours/ns, 40.898 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    | 23.948     | 23.948     | 23.948     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052136   | 0.052136   | 0.052136   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40919    | 0.40919    | 0.40919    |   0.0 |  1.67
Other   |            | 0.04158    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624696 ave 624696 max 624696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624696
Ave neighs/atom = 156.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.900096330153, Press = 10.8651070800856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13869.282   -13869.282   -14010.166   -14010.166    272.54986    272.54986    48405.268    48405.268   -303.91748   -303.91748 
   12000   -13867.576   -13867.576   -14010.453   -14010.453     276.4056     276.4056    48443.761    48443.761   -1312.6769   -1312.6769 
Loop time of 24.3727 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.545 ns/day, 6.770 hours/ns, 41.029 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    | 24.054     | 24.054     | 24.054     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11193    | 0.11193    | 0.11193    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18584    | 0.18584    | 0.18584    |   0.0 |  0.76
Other   |            | 0.02088    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623788 ave 623788 max 623788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623788
Ave neighs/atom = 155.947
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 = 273.017686225799, Press = -4.4533191730203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13867.576   -13867.576   -14010.453   -14010.453     276.4056     276.4056    48443.761    48443.761   -1312.6769   -1312.6769 
   13000   -13871.948   -13871.948   -14012.563   -14012.563    272.03005    272.03005    48361.099    48361.099    333.34171    333.34171 
Loop time of 25.8862 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.338 ns/day, 7.191 hours/ns, 38.631 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.396     | 25.396     | 25.396     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35661    | 0.35661    | 0.35661    |   0.0 |  1.38
Other   |            | 0.02093    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622800 ave 622800 max 622800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622800
Ave neighs/atom = 155.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.946330802053, Press = 8.30969141736343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13871.948   -13871.948   -14012.563   -14012.563    272.03005    272.03005    48361.099    48361.099    333.34171    333.34171 
   14000   -13866.103   -13866.103   -14007.116   -14007.116     272.7987     272.7987    48416.115    48416.115    90.944731    90.944731 
Loop time of 28.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.015 ns/day, 7.961 hours/ns, 34.893 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.095     | 28.095     | 28.095     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13263    | 0.13263    | 0.13263    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41071    | 0.41071    | 0.41071    |   0.0 |  1.43
Other   |            | 0.02099    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624786 ave 624786 max 624786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624786
Ave neighs/atom = 156.196
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.926624063748, Press = -0.469074075447959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13866.103   -13866.103   -14007.116   -14007.116     272.7987     272.7987    48416.115    48416.115    90.944731    90.944731 
   15000   -13869.143   -13869.143   -14010.426   -14010.426    273.32189    273.32189     48396.44     48396.44   -92.469773   -92.469773 
Loop time of 30.0845 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.872 ns/day, 8.357 hours/ns, 33.240 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.46      | 29.46      | 29.46      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1333     | 0.1333     | 0.1333     |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44939    | 0.44939    | 0.44939    |   0.0 |  1.49
Other   |            | 0.04145    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623638 ave 623638 max 623638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623638
Ave neighs/atom = 155.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.938244167967, Press = 2.18577105202162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13869.143   -13869.143   -14010.426   -14010.426    273.32189    273.32189     48396.44     48396.44   -92.469773   -92.469773 
   16000   -13868.909   -13868.909   -14008.275   -14008.275    269.61341    269.61341    48395.851    48395.851    238.96374    238.96374 
Loop time of 34.1866 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.496 hours/ns, 29.251 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.406     | 33.406     | 33.406     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073298   | 0.073298   | 0.073298   |   0.0 |  0.21
Output  | 0.02008    | 0.02008    | 0.02008    |   0.0 |  0.06
Modify  | 0.6264     | 0.6264     | 0.6264     |   0.0 |  1.83
Other   |            | 0.06114    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623958 ave 623958 max 623958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623958
Ave neighs/atom = 155.989
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 = 273.081295464815, Press = -0.57987499020663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13868.909   -13868.909   -14008.275   -14008.275    269.61341    269.61341    48395.851    48395.851    238.96374    238.96374 
   17000   -13864.612   -13864.612   -14008.167   -14008.167    277.71833    277.71833        48388        48388    537.46396    537.46396 
Loop time of 34.0794 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.466 hours/ns, 29.343 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    | 33.381     | 33.381     | 33.381     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092845   | 0.092845   | 0.092845   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54472    | 0.54472    | 0.54472    |   0.0 |  1.60
Other   |            | 0.06121    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623932 ave 623932 max 623932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623932
Ave neighs/atom = 155.983
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 = 273.10619806965, Press = -2.31790433541126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13864.612   -13864.612   -14008.167   -14008.167    277.71833    277.71833        48388        48388    537.46396    537.46396 
   18000   -13866.117   -13866.117   -14007.739   -14007.739    273.97774    273.97774      48462.8      48462.8   -1640.5073   -1640.5073 
Loop time of 32.3609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.670 ns/day, 8.989 hours/ns, 30.901 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.944     | 31.944     | 31.944     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080162   | 0.080162   | 0.080162   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30519    | 0.30519    | 0.30519    |   0.0 |  0.94
Other   |            | 0.03118    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624292 ave 624292 max 624292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624292
Ave neighs/atom = 156.073
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 = 273.133330978121, Press = 1.89758395533942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13866.117   -13866.117   -14007.739   -14007.739    273.97774    273.97774      48462.8      48462.8   -1640.5073   -1640.5073 
   19000   -13868.522   -13868.522   -14011.706   -14011.706    276.99947    276.99947    48344.573    48344.573    889.92301    889.92301 
Loop time of 33.0029 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.618 ns/day, 9.167 hours/ns, 30.300 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.372     | 32.372     | 32.372     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11328    | 0.11328    | 0.11328    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4356     | 0.4356     | 0.4356     |   0.0 |  1.32
Other   |            | 0.08199    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622164 ave 622164 max 622164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622164
Ave neighs/atom = 155.541
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
48395.9810724505

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0