# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.775043770670891*${_u_distance}
variable latticeconst_converted equal 5.775043770670891*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.77504377067089
Lattice spacing in x,y,z = 5.77504 5.77504 5.77504
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.7504 57.7504 57.7504)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000779152 secs

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000
pair_coeff    * * Ge
mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 192604.238745885    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*1*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 192604.238745885*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 192604.238745885 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 = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -35662.16    -35662.16   -35944.584   -35944.584       273.15       273.15    192604.24    192604.24    1566.2334    1566.2334 
    1000   -35343.357   -35343.357   -35618.473   -35618.473    266.08197    266.08197    194747.68    194747.68   -82.566229   -82.566229 
Loop time of 1801.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 500.470 hours/ns, 0.555 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    | 1801.2     | 1801.2     | 1801.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067575   | 0.067575   | 0.067575   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43065    | 0.43065    | 0.43065    |   0.0 |  0.02
Other   |            | 0.03085    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -35343.357   -35343.357   -35618.473   -35618.473    266.08197    266.08197    194747.68    194747.68   -82.566229   -82.566229 
    2000   -35369.765   -35369.765   -35656.659   -35656.659    277.47348    277.47348    194380.93    194380.93    268.48106    268.48106 
Loop time of 1780.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.661 hours/ns, 0.562 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1780.3     | 1780.3     | 1780.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04776    | 0.04776    | 0.04776    |   0.0 |  0.00
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.35366    | 0.35366    | 0.35366    |   0.0 |  0.02
Other   |            | 0.03122    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372976 ave 372976 max 372976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372976
Ave neighs/atom = 46.622
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -35369.765   -35369.765   -35656.659   -35656.659    277.47348    277.47348    194380.93    194380.93    268.48106    268.48106 
    3000   -35359.154   -35359.154   -35628.132   -35628.132    260.14535    260.14535    194820.05    194820.05    -484.3081    -484.3081 
Loop time of 1778.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.117 hours/ns, 0.562 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    | 1778.3     | 1778.3     | 1778.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047698   | 0.047698   | 0.047698   |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41885    | 0.41885    | 0.41885    |   0.0 |  0.02
Other   |            | 0.05077    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372526 ave 372526 max 372526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372526
Ave neighs/atom = 46.5658
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -35359.154   -35359.154   -35628.132   -35628.132    260.14535    260.14535    194820.05    194820.05    -484.3081    -484.3081 
    4000   -35364.193   -35364.193   -35645.886   -35645.886     272.4436     272.4436    194405.59    194405.59    449.19474    449.19474 
Loop time of 1778.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.164 hours/ns, 0.562 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1778.4     | 1778.4     | 1778.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067633   | 0.067633   | 0.067633   |   0.0 |  0.00
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.42469    | 0.42469    | 0.42469    |   0.0 |  0.02
Other   |            | 0.0519     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373882 ave 373882 max 373882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373882
Ave neighs/atom = 46.7353
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -35364.193   -35364.193   -35645.886   -35645.886     272.4436     272.4436    194405.59    194405.59    449.19474    449.19474 
    5000   -35357.263   -35357.263   -35643.659   -35643.659    276.99147    276.99147    194716.37    194716.37   -351.42757   -351.42757 
Loop time of 1779.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.363 hours/ns, 0.562 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1779.3     | 1779.3     | 1779.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04787    | 0.04787    | 0.04787    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33335    | 0.33335    | 0.33335    |   0.0 |  0.02
Other   |            | 0.04583    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373162 ave 373162 max 373162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373162
Ave neighs/atom = 46.6452
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 = 270.956043352488, Press = 401.792546150169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -35357.263   -35357.263   -35643.659   -35643.659    276.99147    276.99147    194716.37    194716.37   -351.42757   -351.42757 
    6000   -35364.817   -35364.817    -35643.73    -35643.73    269.75429    269.75429    194434.16    194434.16    414.06704    414.06704 
Loop time of 1781.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 494.922 hours/ns, 0.561 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    | 1781.3     | 1781.3     | 1781.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047625   | 0.047625   | 0.047625   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31647    | 0.31647    | 0.31647    |   0.0 |  0.02
Other   |            | 0.03082    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372922 ave 372922 max 372922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372922
Ave neighs/atom = 46.6153
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 = 273.54532550164, Press = 5.8422715875921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -35364.817   -35364.817    -35643.73    -35643.73    269.75429    269.75429    194434.16    194434.16    414.06704    414.06704 
    7000   -35355.804   -35355.804   -35640.151   -35640.151     275.0092     275.0092    194468.99    194468.99    365.22891    365.22891 
Loop time of 1785.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.957 hours/ns, 0.560 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    | 1784.9     | 1784.9     | 1784.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067526   | 0.067526   | 0.067526   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.43626    | 0.43626    | 0.43626    |   0.0 |  0.02
Other   |            | 0.03074    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373348 ave 373348 max 373348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373348
Ave neighs/atom = 46.6685
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 = 273.264489631637, Press = 14.98179323896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -35355.804   -35355.804   -35640.151   -35640.151     275.0092     275.0092    194468.99    194468.99    365.22891    365.22891 
    8000   -35367.036   -35367.036   -35643.905   -35643.905    267.77746    267.77746    194638.48    194638.48   -200.75358   -200.75358 
Loop time of 1777.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.814 hours/ns, 0.563 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    | 1777.2     | 1777.2     | 1777.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1078     | 0.1078     | 0.1078     |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3588     | 0.3588     | 0.3588     |   0.0 |  0.02
Other   |            | 0.05132    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373188 ave 373188 max 373188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373188
Ave neighs/atom = 46.6485
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.232705221268, Press = 10.0021209692471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -35367.036   -35367.036   -35643.905   -35643.905    267.77746    267.77746    194638.48    194638.48   -200.75358   -200.75358 
    9000   -35357.939   -35357.939   -35643.826   -35643.826    276.49944    276.49944    194692.74    194692.74   -394.27789   -394.27789 
Loop time of 1772.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.386 hours/ns, 0.564 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1772.1     | 1772.1     | 1772.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047658   | 0.047658   | 0.047658   |   0.0 |  0.00
Output  | 0.00010014 | 0.00010014 | 0.00010014 |   0.0 |  0.00
Modify  | 0.38238    | 0.38238    | 0.38238    |   0.0 |  0.02
Other   |            | 0.03062    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373130 ave 373130 max 373130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373130
Ave neighs/atom = 46.6412
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 = 273.112016590233, Press = 2.2185507898177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -35357.939   -35357.939   -35643.826   -35643.826    276.49944    276.49944    194692.74    194692.74   -394.27789   -394.27789 
   10000   -35364.326   -35364.326   -35642.342   -35642.342     268.8862     268.8862    194624.38    194624.38   -121.16234   -121.16234 
Loop time of 1798.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.573 hours/ns, 0.556 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1797.9     | 1797.9     | 1797.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067813   | 0.067813   | 0.067813   |   0.0 |  0.00
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.45103    | 0.45103    | 0.45103    |   0.0 |  0.03
Other   |            | 0.07017    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372920 ave 372920 max 372920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372920
Ave neighs/atom = 46.615
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 = 273.177761187619, Press = 4.99550063617502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -35364.326   -35364.326   -35642.342   -35642.342     268.8862     268.8862    194624.38    194624.38   -121.16234   -121.16234 
   11000   -35356.597   -35356.597   -35641.613   -35641.613    275.65671    275.65671    194643.14    194643.14   -140.39722   -140.39722 
Loop time of 1769.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.662 hours/ns, 0.565 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1769.5     | 1769.5     | 1769.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08762    | 0.08762    | 0.08762    |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37666    | 0.37666    | 0.37666    |   0.0 |  0.02
Other   |            | 0.03076    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373168 ave 373168 max 373168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373168
Ave neighs/atom = 46.646
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 = 273.199847098098, Press = 2.85405684606591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -35356.597   -35356.597   -35641.613   -35641.613    275.65671    275.65671    194643.14    194643.14   -140.39722   -140.39722 
   12000   -35354.161   -35354.161   -35636.842   -35636.842    273.39856    273.39856    194580.23    194580.23    150.95388    150.95388 
Loop time of 1789.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.071 hours/ns, 0.559 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    | 1789       | 1789       | 1789       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047666   | 0.047666   | 0.047666   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35633    | 0.35633    | 0.35633    |   0.0 |  0.02
Other   |            | 0.05071    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372988 ave 372988 max 372988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372988
Ave neighs/atom = 46.6235
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 = 273.296296176938, Press = 1.14880964188088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -35354.161   -35354.161   -35636.842   -35636.842    273.39856    273.39856    194580.23    194580.23    150.95388    150.95388 
   13000   -35365.078   -35365.078   -35645.602   -35645.602    271.31226    271.31226    194444.16    194444.16    307.65926    307.65926 
Loop time of 1775.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.308 hours/ns, 0.563 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1775.4     | 1775.4     | 1775.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067727   | 0.067727   | 0.067727   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37741    | 0.37741    | 0.37741    |   0.0 |  0.02
Other   |            | 0.07082    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373576 ave 373576 max 373576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373576
Ave neighs/atom = 46.697
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 = 273.220379113737, Press = 3.37904732581454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -35365.078   -35365.078   -35645.602   -35645.602    271.31226    271.31226    194444.16    194444.16    307.65926    307.65926 
   14000   -35357.679   -35357.679   -35644.002   -35644.002    276.92035    276.92035    194618.44    194618.44   -140.61796   -140.61796 
Loop time of 1786.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.367 hours/ns, 0.560 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    | 1786.5     | 1786.5     | 1786.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06741    | 0.06741    | 0.06741    |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33756    | 0.33756    | 0.33756    |   0.0 |  0.02
Other   |            | 0.03076    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373094 ave 373094 max 373094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373094
Ave neighs/atom = 46.6367
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 = 273.224240054999, Press = 3.16855431629205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -35357.679   -35357.679   -35644.002   -35644.002    276.92035    276.92035    194618.44    194618.44   -140.61796   -140.61796 
   15000    -35363.81    -35363.81   -35642.525   -35642.525    269.56221    269.56221    194573.11    194573.11   -6.7425124   -6.7425124 
Loop time of 1789.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.985 hours/ns, 0.559 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    | 1788.7     | 1788.7     | 1788.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067806   | 0.067806   | 0.067806   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.36931    | 0.36931    | 0.36931    |   0.0 |  0.02
Other   |            | 0.03101    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373032 ave 373032 max 373032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373032
Ave neighs/atom = 46.629
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 = 273.273179521532, Press = -0.287118913422077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -35363.81    -35363.81   -35642.525   -35642.525    269.56221    269.56221    194573.11    194573.11   -6.7425124   -6.7425124 
   16000   -35354.295   -35354.295   -35643.319   -35643.319    279.53306    279.53306    194381.23    194381.23    571.95261    571.95261 
Loop time of 1782.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.118 hours/ns, 0.561 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    | 1781.9     | 1781.9     | 1781.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087922   | 0.087922   | 0.087922   |   0.0 |  0.00
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38786    | 0.38786    | 0.38786    |   0.0 |  0.02
Other   |            | 0.03106    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373044 ave 373044 max 373044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373044
Ave neighs/atom = 46.6305
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 = 273.327320867966, Press = 2.95852817429079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -35354.295   -35354.295   -35643.319   -35643.319    279.53306    279.53306    194381.23    194381.23    571.95261    571.95261 
   17000   -35358.255   -35358.255   -35644.535   -35644.535     276.8786     276.8786    194692.46    194692.46   -416.96867   -416.96867 
Loop time of 1777.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.881 hours/ns, 0.562 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1777.5     | 1777.5     | 1777.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067408   | 0.067408   | 0.067408   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39764    | 0.39764    | 0.39764    |   0.0 |  0.02
Other   |            | 0.03078    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373320 ave 373320 max 373320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373320
Ave neighs/atom = 46.665
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 = 273.402461261427, Press = 1.87293171271842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -35358.255   -35358.255   -35644.535   -35644.535     276.8786     276.8786    194692.46    194692.46   -416.96867   -416.96867 
   18000   -35364.523   -35364.523   -35643.143   -35643.143     269.4705     269.4705    194562.64    194562.64   -23.106788   -23.106788 
Loop time of 1789.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.019 hours/ns, 0.559 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    | 1788.8     | 1788.8     | 1788.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057925   | 0.057925   | 0.057925   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33177    | 0.33177    | 0.33177    |   0.0 |  0.02
Other   |            | 0.03087    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373006 ave 373006 max 373006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373006
Ave neighs/atom = 46.6257
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 = 273.359034916014, Press = 1.13990291853938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -35364.523   -35364.523   -35643.143   -35643.143     269.4705     269.4705    194562.64    194562.64   -23.106788   -23.106788 
   19000   -35361.816   -35361.816   -35645.777   -35645.777    274.63661    274.63661    194545.92    194545.92   -34.736183   -34.736183 
Loop time of 1779.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.408 hours/ns, 0.562 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    | 1779.4     | 1779.4     | 1779.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047624   | 0.047624   | 0.047624   |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.39151    | 0.39151    | 0.39151    |   0.0 |  0.02
Other   |            | 0.03106    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373086 ave 373086 max 373086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373086
Ave neighs/atom = 46.6358
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 = 273.383082267323, Press = 1.1232607029011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -35361.816   -35361.816   -35645.777   -35645.777    274.63661    274.63661    194545.92    194545.92   -34.736183   -34.736183 
   20000   -35357.516   -35357.516   -35640.818   -35640.818     273.9991     273.9991     194547.7     194547.7     122.3562     122.3562 
Loop time of 1779.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.209 hours/ns, 0.562 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    | 1778.6     | 1778.6     | 1778.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088173   | 0.088173   | 0.088173   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39766    | 0.39766    | 0.39766    |   0.0 |  0.02
Other   |            | 0.05096    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373218 ave 373218 max 373218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373218
Ave neighs/atom = 46.6523
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 = 273.323489495584, Press = 1.57468695937051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -35357.516   -35357.516   -35640.818   -35640.818     273.9991     273.9991     194547.7     194547.7     122.3562     122.3562 
   21000    -35363.63    -35363.63   -35645.718   -35645.718    272.82568    272.82568    194573.45    194573.45   -50.017271   -50.017271 
Loop time of 1783.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.505 hours/ns, 0.561 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    | 1783.4     | 1783.4     | 1783.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047298   | 0.047298   | 0.047298   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33573    | 0.33573    | 0.33573    |   0.0 |  0.02
Other   |            | 0.05066    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373204 ave 373204 max 373204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373204
Ave neighs/atom = 46.6505
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 = 273.318355968323, Press = 0.92032925822514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -35363.63    -35363.63   -35645.718   -35645.718    272.82568    272.82568    194573.45    194573.45   -50.017271   -50.017271 
   22000   -35362.664   -35362.664   -35639.979   -35639.979    268.20943    268.20943    194503.88    194503.88    246.30393    246.30393 
Loop time of 1784.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.616 hours/ns, 0.560 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1783.8     | 1783.8     | 1783.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047848   | 0.047848   | 0.047848   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35722    | 0.35722    | 0.35722    |   0.0 |  0.02
Other   |            | 0.0307     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373054 ave 373054 max 373054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373054
Ave neighs/atom = 46.6317
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 = 273.330503320468, Press = 0.80262844180303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -35362.664   -35362.664   -35639.979   -35639.979    268.20943    268.20943    194503.88    194503.88    246.30393    246.30393 
   23000   -35359.905   -35359.905   -35640.749   -35640.749    271.62178    271.62178    194678.17    194678.17   -328.04795   -328.04795 
Loop time of 1808.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 502.313 hours/ns, 0.553 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1807.8     | 1807.8     | 1807.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077948   | 0.077948   | 0.077948   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40774    | 0.40774    | 0.40774    |   0.0 |  0.02
Other   |            | 0.04944    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373420 ave 373420 max 373420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373420
Ave neighs/atom = 46.6775
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 = 273.328251628098, Press = 1.97748208105866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -35359.905   -35359.905   -35640.749   -35640.749    271.62178    271.62178    194678.17    194678.17   -328.04795   -328.04795 
   24000   -35368.083   -35368.083    -35643.84    -35643.84    266.70228    266.70228    194552.72    194552.72  -0.50442264  -0.50442264 
Loop time of 1776.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.562 hours/ns, 0.563 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1776.4     | 1776.4     | 1776.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068065   | 0.068065   | 0.068065   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33942    | 0.33942    | 0.33942    |   0.0 |  0.02
Other   |            | 0.05092    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  373154 ave 373154 max 373154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373154
Ave neighs/atom = 46.6442
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
194571.269686031

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0