# 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 3.633761629462242*${_u_distance}
variable latticeconst_converted equal 3.633761629462242*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63376162946224
Lattice spacing in x,y,z = 3.63376 3.63376 3.63376
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00046587 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 SNAP_ZuoChenLi_2019_Cu__MO_931672895580_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 47981.0009909436    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47981.0009909436*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47981.0009909436 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16263.885   -16263.885    -16405.08    -16405.08       273.15       273.15    47981.001    47981.001    3143.1861    3143.1861 
    1000   -16114.526   -16114.526   -16254.813   -16254.813    271.39515    271.39515    48420.939    48420.939    2201.0696    2201.0696 
Loop time of 2929.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.029 ns/day, 813.724 hours/ns, 0.341 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2929.1     | 2929.1     | 2929.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056935   | 0.056935   | 0.056935   |   0.0 |  0.00
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.25099    | 0.25099    | 0.25099    |   0.0 |  0.01
Other   |            | 0.01832    |            |       |  0.00

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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16114.526   -16114.526   -16254.813   -16254.813    271.39515    271.39515    48420.939    48420.939    2201.0696    2201.0696 
    2000   -16125.234   -16125.234   -16269.564   -16269.564    279.21614    279.21614    48457.561    48457.561    -63.76456    -63.76456 
Loop time of 2819.94 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.031 ns/day, 783.315 hours/ns, 0.355 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2819.5     | 2819.5     | 2819.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096885   | 0.096885   | 0.096885   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30029    | 0.30029    | 0.30029    |   0.0 |  0.01
Other   |            | 0.01842    |            |       |  0.00

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:  312552 ave 312552 max 312552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312552
Ave neighs/atom = 78.138
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16125.234   -16125.234   -16269.564   -16269.564    279.21614    279.21614    48457.561    48457.561    -63.76456    -63.76456 
    3000    -16121.23    -16121.23   -16265.293   -16265.293    278.69949    278.69949        48464        48464    184.71852    184.71852 
Loop time of 2759.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.031 ns/day, 766.449 hours/ns, 0.362 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2758.8     | 2758.8     | 2758.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036954   | 0.036954   | 0.036954   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28129    | 0.28129    | 0.28129    |   0.0 |  0.01
Other   |            | 0.05057    |            |       |  0.00

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:  312446 ave 312446 max 312446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312446
Ave neighs/atom = 78.1115
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16121.23    -16121.23   -16265.293   -16265.293    278.69949    278.69949        48464        48464    184.71852    184.71852 
    4000   -16122.449   -16122.449   -16260.308   -16260.308    266.69705    266.69705    48451.349    48451.349    750.67909    750.67909 
Loop time of 2580.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.033 ns/day, 716.782 hours/ns, 0.388 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2580.2     | 2580.2     | 2580.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036593   | 0.036593   | 0.036593   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2003     | 0.2003     | 0.2003     |   0.0 |  0.01
Other   |            | 0.01825    |            |       |  0.00

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:  312376 ave 312376 max 312376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312376
Ave neighs/atom = 78.094
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16122.449   -16122.449   -16260.308   -16260.308    266.69705    266.69705    48451.349    48451.349    750.67909    750.67909 
    5000   -16124.594   -16124.594   -16264.877   -16264.877    271.38834    271.38834     48439.98     48439.98    795.79884    795.79884 
Loop time of 2422.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 673.021 hours/ns, 0.413 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2422.6     | 2422.6     | 2422.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096686   | 0.096686   | 0.096686   |   0.0 |  0.00
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20117    | 0.20117    | 0.20117    |   0.0 |  0.01
Other   |            | 0.01837    |            |       |  0.00

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:  312442 ave 312442 max 312442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312442
Ave neighs/atom = 78.1105
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 = 274.775487050392, Press = 191.962791461765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16124.594   -16124.594   -16264.877   -16264.877    271.38834    271.38834     48439.98     48439.98    795.79884    795.79884 
    6000   -16119.243   -16119.243   -16261.979   -16261.979    276.13236    276.13236    48401.896    48401.896    2262.2461    2262.2461 
Loop time of 2412.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 670.135 hours/ns, 0.415 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2412.2     | 2412.2     | 2412.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036623   | 0.036623   | 0.036623   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17539    | 0.17539    | 0.17539    |   0.0 |  0.01
Other   |            | 0.03828    |            |       |  0.00

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:  312508 ave 312508 max 312508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312508
Ave neighs/atom = 78.127
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 = 273.020791504506, Press = 24.5492743696614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16119.243   -16119.243   -16261.979   -16261.979    276.13236    276.13236    48401.896    48401.896    2262.2461    2262.2461 
    7000   -16124.664   -16124.664   -16264.876   -16264.876    271.24943    271.24943    48377.991    48377.991    2598.2895    2598.2895 
Loop time of 2433.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 675.973 hours/ns, 0.411 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2433.2     | 2433.2     | 2433.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056648   | 0.056648   | 0.056648   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26482    | 0.26482    | 0.26482    |   0.0 |  0.01
Other   |            | 0.01812    |            |       |  0.00

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:  312446 ave 312446 max 312446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312446
Ave neighs/atom = 78.1115
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 = 273.078964205371, Press = 3.4934964864489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16124.664   -16124.664   -16264.876   -16264.876    271.24943    271.24943    48377.991    48377.991    2598.2895    2598.2895 
    8000   -16123.966   -16123.966    -16266.36    -16266.36    275.47049    275.47049    48411.445    48411.445    1525.0048    1525.0048 
Loop time of 2405.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 668.274 hours/ns, 0.416 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2405.5     | 2405.5     | 2405.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056824   | 0.056824   | 0.056824   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17742    | 0.17742    | 0.17742    |   0.0 |  0.01
Other   |            | 0.01823    |            |       |  0.00

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:  312468 ave 312468 max 312468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312468
Ave neighs/atom = 78.117
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 = 273.13959893828, Press = -2.46036483240298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16123.966   -16123.966    -16266.36    -16266.36    275.47049    275.47049    48411.445    48411.445    1525.0048    1525.0048 
    9000   -16116.571   -16116.571   -16262.565   -16262.565     282.4358     282.4358    48465.656    48465.656    330.35871    330.35871 
Loop time of 2414.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 670.799 hours/ns, 0.414 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2414.6     | 2414.6     | 2414.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056402   | 0.056402   | 0.056402   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23516    | 0.23516    | 0.23516    |   0.0 |  0.01
Other   |            | 0.01813    |            |       |  0.00

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:  312460 ave 312460 max 312460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312460
Ave neighs/atom = 78.115
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 = 273.377396074186, Press = -4.82807814955673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16116.571   -16116.571   -16262.565   -16262.565     282.4358     282.4358    48465.656    48465.656    330.35871    330.35871 
   10000   -16122.933   -16122.933    -16264.59    -16264.59    274.04549    274.04549    48447.242    48447.242    649.89059    649.89059 
Loop time of 2539.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.034 ns/day, 705.321 hours/ns, 0.394 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2538.8     | 2538.8     | 2538.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058795   | 0.058795   | 0.058795   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.21864    | 0.21864    | 0.21864    |   0.0 |  0.01
Other   |            | 0.03968    |            |       |  0.00

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:  312458 ave 312458 max 312458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312458
Ave neighs/atom = 78.1145
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 = 273.52599392008, Press = -5.05268199184968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16122.933   -16122.933    -16264.59    -16264.59    274.04549    274.04549    48447.242    48447.242    649.89059    649.89059 
   11000   -16120.514   -16120.514   -16262.081   -16262.081    273.87057    273.87057    48466.163    48466.163    250.15985    250.15985 
Loop time of 2322.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 645.241 hours/ns, 0.431 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2322.6     | 2322.6     | 2322.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058146   | 0.058146   | 0.058146   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18103    | 0.18103    | 0.18103    |   0.0 |  0.01
Other   |            | 0.01869    |            |       |  0.00

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:  312384 ave 312384 max 312384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312384
Ave neighs/atom = 78.096
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 = 273.706597877264, Press = -4.32843835824245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16120.514   -16120.514   -16262.081   -16262.081    273.87057    273.87057    48466.163    48466.163    250.15985    250.15985 
   12000   -16117.517   -16117.517   -16260.225   -16260.225    276.07737    276.07737    48501.398    48501.398   -551.00898   -551.00898 
Loop time of 2212.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 614.697 hours/ns, 0.452 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2212.7     | 2212.7     | 2212.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036982   | 0.036982   | 0.036982   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19548    | 0.19548    | 0.19548    |   0.0 |  0.01
Other   |            | 0.0184     |            |       |  0.00

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:  312462 ave 312462 max 312462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312462
Ave neighs/atom = 78.1155
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 = 273.695361905061, Press = -4.34979643899156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16117.517   -16117.517   -16260.225   -16260.225    276.07737    276.07737    48501.398    48501.398   -551.00898   -551.00898 
   13000   -16122.564   -16122.564   -16263.475   -16263.475    272.60165    272.60165    48518.996    48518.996   -1488.7009   -1488.7009 
Loop time of 2250.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 625.105 hours/ns, 0.444 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2250.1     | 2250.1     | 2250.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037494   | 0.037494   | 0.037494   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21616    | 0.21616    | 0.21616    |   0.0 |  0.01
Other   |            | 0.03824    |            |       |  0.00

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:  312398 ave 312398 max 312398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312398
Ave neighs/atom = 78.0995
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 = 273.685962384163, Press = -3.39741219058485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16122.564   -16122.564   -16263.475   -16263.475    272.60165    272.60165    48518.996    48518.996   -1488.7009   -1488.7009 
   14000   -16125.389   -16125.389   -16264.801   -16264.801    269.70035    269.70035    48544.904    48544.904   -2330.1266   -2330.1266 
Loop time of 2325.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 645.846 hours/ns, 0.430 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2324.8     | 2324.8     | 2324.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039549   | 0.039549   | 0.039549   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22136    | 0.22136    | 0.22136    |   0.0 |  0.01
Other   |            | 0.01921    |            |       |  0.00

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:  312394 ave 312394 max 312394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312394
Ave neighs/atom = 78.0985
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 = 273.536306125734, Press = -1.56236651492186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16125.389   -16125.389   -16264.801   -16264.801    269.70035    269.70035    48544.904    48544.904   -2330.1266   -2330.1266 
   15000   -16121.093   -16121.093   -16263.586   -16263.586    275.66244    275.66244     48514.33     48514.33   -1258.7866   -1258.7866 
Loop time of 2238.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.840 hours/ns, 0.447 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2238.3     | 2238.3     | 2238.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053222   | 0.053222   | 0.053222   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2544     | 0.2544     | 0.2544     |   0.0 |  0.01
Other   |            | 0.01812    |            |       |  0.00

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:  312392 ave 312392 max 312392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312392
Ave neighs/atom = 78.098
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 = 273.327979330118, Press = 0.778792809695518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16121.093   -16121.093   -16263.586   -16263.586    275.66244    275.66244     48514.33     48514.33   -1258.7866   -1258.7866 
   16000   -16127.113   -16127.113   -16266.922   -16266.922    270.47061    270.47061    48480.927    48480.927   -591.97471   -591.97471 
Loop time of 2212.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 614.527 hours/ns, 0.452 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2212.1     | 2212.1     | 2212.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036416   | 0.036416   | 0.036416   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.01
Other   |            | 0.01801    |            |       |  0.00

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:  312442 ave 312442 max 312442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312442
Ave neighs/atom = 78.1105
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 = 273.239091360415, Press = 0.579728695130671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16127.113   -16127.113   -16266.922   -16266.922    270.47061    270.47061    48480.927    48480.927   -591.97471   -591.97471 
   17000   -16121.756   -16121.756   -16262.242   -16262.242    271.78082    271.78082    48490.361    48490.361   -547.36585   -547.36585 
Loop time of 2251.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 625.441 hours/ns, 0.444 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2251.3     | 2251.3     | 2251.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056515   | 0.056515   | 0.056515   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19512    | 0.19512    | 0.19512    |   0.0 |  0.01
Other   |            | 0.01817    |            |       |  0.00

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:  312390 ave 312390 max 312390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312390
Ave neighs/atom = 78.0975
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 = 273.072558355062, Press = 2.13912648451362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16121.756   -16121.756   -16262.242   -16262.242    271.78082    271.78082    48490.361    48490.361   -547.36585   -547.36585 
   18000   -16122.696   -16122.696   -16265.403   -16265.403    276.07598    276.07598    48486.366    48486.366   -585.74294   -585.74294 
Loop time of 2245.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 623.789 hours/ns, 0.445 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2245.4     | 2245.4     | 2245.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036506   | 0.036506   | 0.036506   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1841     | 0.1841     | 0.1841     |   0.0 |  0.01
Other   |            | 0.01797    |            |       |  0.00

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:  312376 ave 312376 max 312376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312376
Ave neighs/atom = 78.094
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 = 273.187867227907, Press = 3.13034099661978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16122.696   -16122.696   -16265.403   -16265.403    276.07598    276.07598    48486.366    48486.366   -585.74294   -585.74294 
   19000    -16120.42    -16120.42   -16261.977   -16261.977     273.8518     273.8518    48463.937    48463.937    317.50605    317.50605 
Loop time of 2251.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 625.455 hours/ns, 0.444 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2251.3     | 2251.3     | 2251.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076691   | 0.076691   | 0.076691   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21525    | 0.21525    | 0.21525    |   0.0 |  0.01
Other   |            | 0.0382     |            |       |  0.00

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:  312388 ave 312388 max 312388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312388
Ave neighs/atom = 78.097
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 = 273.249231796129, Press = 3.61118137173449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -16120.42    -16120.42   -16261.977   -16261.977     273.8518     273.8518    48463.937    48463.937    317.50605    317.50605 
   20000   -16125.923   -16125.923   -16266.094   -16266.094    271.17171    271.17171    48423.538    48423.538    1224.6901    1224.6901 
Loop time of 2228.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.014 hours/ns, 0.449 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2228.2     | 2228.2     | 2228.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036927   | 0.036927   | 0.036927   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1934     | 0.1934     | 0.1934     |   0.0 |  0.01
Other   |            | 0.01792    |            |       |  0.00

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:  312436 ave 312436 max 312436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312436
Ave neighs/atom = 78.109
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 = 273.248240123246, Press = 3.02115017235564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16125.923   -16125.923   -16266.094   -16266.094    271.17171    271.17171    48423.538    48423.538    1224.6901    1224.6901 
   21000   -16120.758   -16120.758   -16262.884   -16262.884    274.95303    274.95303    48434.224    48434.224    1216.1855    1216.1855 
Loop time of 2066.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.042 ns/day, 574.019 hours/ns, 0.484 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2066.2     | 2066.2     | 2066.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036668   | 0.036668   | 0.036668   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19632    | 0.19632    | 0.19632    |   0.0 |  0.01
Other   |            | 0.03811    |            |       |  0.00

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:  312452 ave 312452 max 312452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312452
Ave neighs/atom = 78.113
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 = 273.202938788721, Press = 0.986306719048438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16120.758   -16120.758   -16262.884   -16262.884    274.95303    274.95303    48434.224    48434.224    1216.1855    1216.1855 
   22000   -16122.442   -16122.442   -16264.275   -16264.275    274.38585    274.38585    48429.267    48429.267    1194.6352    1194.6352 
Loop time of 2064.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.042 ns/day, 573.485 hours/ns, 0.484 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2064.3     | 2064.3     | 2064.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036814   | 0.036814   | 0.036814   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17539    | 0.17539    | 0.17539    |   0.0 |  0.01
Other   |            | 0.01808    |            |       |  0.00

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:  312484 ave 312484 max 312484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312484
Ave neighs/atom = 78.121
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 = 273.181753141857, Press = 0.607992561794416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16122.442   -16122.442   -16264.275   -16264.275    274.38585    274.38585    48429.267    48429.267    1194.6352    1194.6352 
   23000   -16123.927   -16123.927   -16265.805   -16265.805     274.4716     274.4716    48436.326    48436.326    851.07441    851.07441 
Loop time of 2063.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.042 ns/day, 573.197 hours/ns, 0.485 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2063.3     | 2063.3     | 2063.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036843   | 0.036843   | 0.036843   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17541    | 0.17541    | 0.17541    |   0.0 |  0.01
Other   |            | 0.01815    |            |       |  0.00

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:  312478 ave 312478 max 312478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312478
Ave neighs/atom = 78.1195
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
48470.4919171029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0