# 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 = 0.000583887 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -35600.123   -35600.123   -35944.584   -35944.584       333.15       333.15    192604.24    192604.24    1910.2701    1910.2701 
    1000   -35204.652   -35204.652   -35554.153   -35554.153    338.02481    338.02481    195181.79    195181.79    462.90801    462.90801 
Loop time of 1764.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.254 hours/ns, 0.567 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1764.5     | 1764.5     | 1764.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048406   | 0.048406   | 0.048406   |   0.0 |  0.00
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34934    | 0.34934    | 0.34934    |   0.0 |  0.02
Other   |            | 0.0511     |            |       |  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   -35204.652   -35204.652   -35554.153   -35554.153    338.02481    338.02481    195181.79    195181.79    462.90801    462.90801 
    2000    -35232.31    -35232.31   -35594.653   -35594.653    350.44532    350.44532    195270.92    195270.92   -605.48973   -605.48973 
Loop time of 1755.85 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.736 hours/ns, 0.570 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    | 1755.4     | 1755.4     | 1755.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10731    | 0.10731    | 0.10731    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.35785    | 0.35785    | 0.35785    |   0.0 |  0.02
Other   |            | 0.03083    |            |       |  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:  375132 ave 375132 max 375132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375132
Ave neighs/atom = 46.8915
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    -35232.31    -35232.31   -35594.653   -35594.653    350.44532    350.44532    195270.92    195270.92   -605.48973   -605.48973 
    3000   -35222.779   -35222.779   -35576.363   -35576.363    341.97368    341.97368     195112.9     195112.9     243.3407     243.3407 
Loop time of 1766.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.644 hours/ns, 0.566 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    | 1765.9     | 1765.9     | 1765.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069063   | 0.069063   | 0.069063   |   0.0 |  0.00
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.31184    | 0.31184    | 0.31184    |   0.0 |  0.02
Other   |            | 0.07131    |            |       |  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:  373744 ave 373744 max 373744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373744
Ave neighs/atom = 46.718
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   -35222.779   -35222.779   -35576.363   -35576.363    341.97368    341.97368     195112.9     195112.9     243.3407     243.3407 
    4000   -35228.241   -35228.241   -35568.568   -35568.568    329.15202    329.15202    195467.57    195467.57   -675.42129   -675.42129 
Loop time of 1749.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 485.925 hours/ns, 0.572 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1748.8     | 1748.8     | 1748.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067346   | 0.067346   | 0.067346   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38076    | 0.38076    | 0.38076    |   0.0 |  0.02
Other   |            | 0.05093    |            |       |  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:  374822 ave 374822 max 374822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374822
Ave neighs/atom = 46.8528
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   -35228.241   -35228.241   -35568.568   -35568.568    329.15202    329.15202    195467.57    195467.57   -675.42129   -675.42129 
    5000   -35226.618   -35226.618   -35578.053   -35578.053    339.89477    339.89477     195171.1     195171.1    7.3306654    7.3306654 
Loop time of 1763.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 489.924 hours/ns, 0.567 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    | 1763.2     | 1763.2     | 1763.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06753    | 0.06753    | 0.06753    |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38037    | 0.38037    | 0.38037    |   0.0 |  0.02
Other   |            | 0.03091    |            |       |  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:  374712 ave 374712 max 374712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374712
Ave neighs/atom = 46.839
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 = 331.359688272758, Press = 170.80769592291
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   -35226.618   -35226.618   -35578.053   -35578.053    339.89477    339.89477     195171.1     195171.1    7.3306654    7.3306654 
    6000   -35229.053   -35229.053   -35566.056   -35566.056     325.9362     325.9362    195099.53    195099.53    373.42758    373.42758 
Loop time of 1764.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.052 hours/ns, 0.567 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    | 1763.6     | 1763.6     | 1763.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087551   | 0.087551   | 0.087551   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45689    | 0.45689    | 0.45689    |   0.0 |  0.03
Other   |            | 0.07173    |            |       |  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:  374734 ave 374734 max 374734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374734
Ave neighs/atom = 46.8417
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 = 333.455814561276, Press = 2.57415441078866
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   -35229.053   -35229.053   -35566.056   -35566.056     325.9362     325.9362    195099.53    195099.53    373.42758    373.42758 
    7000   -35229.309   -35229.309   -35567.245   -35567.245    326.83941    326.83941    195163.15    195163.15    158.45933    158.45933 
Loop time of 1769 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.389 hours/ns, 0.565 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1768.5     | 1768.5     | 1768.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047832   | 0.047832   | 0.047832   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41717    | 0.41717    | 0.41717    |   0.0 |  0.02
Other   |            | 0.05106    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 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:  375528 ave 375528 max 375528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375528
Ave neighs/atom = 46.941
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 = 333.104657825241, Press = 3.51968108108104
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   -35229.309   -35229.309   -35567.245   -35567.245    326.83941    326.83941    195163.15    195163.15    158.45933    158.45933 
    8000   -35227.733   -35227.733   -35567.942   -35567.942    329.03821    329.03821    195226.96    195226.96   -34.001943   -34.001943 
Loop time of 1766.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.763 hours/ns, 0.566 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1766.2     | 1766.2     | 1766.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067657   | 0.067657   | 0.067657   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38105    | 0.38105    | 0.38105    |   0.0 |  0.02
Other   |            | 0.09149    |            |       |  0.01

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:  375706 ave 375706 max 375706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375706
Ave neighs/atom = 46.9633
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 = 333.194047596053, Press = 3.31888500513608
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   -35227.733   -35227.733   -35567.942   -35567.942    329.03821    329.03821    195226.96    195226.96   -34.001943   -34.001943 
    9000   -35226.679   -35226.679   -35571.463   -35571.463    333.46273    333.46273    195186.22    195186.22    83.876425    83.876425 
Loop time of 1753.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 486.995 hours/ns, 0.570 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1752.7     | 1752.7     | 1752.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087552   | 0.087552   | 0.087552   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37822    | 0.37822    | 0.37822    |   0.0 |  0.02
Other   |            | 0.031      |            |       |  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:  375352 ave 375352 max 375352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375352
Ave neighs/atom = 46.919
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 = 333.169550956021, Press = 3.93511903993836
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   -35226.679   -35226.679   -35571.463   -35571.463    333.46273    333.46273    195186.22    195186.22    83.876425    83.876425 
   10000   -35226.103   -35226.103   -35569.578   -35569.578    332.19589    332.19589    194968.55    194968.55    727.19365    727.19365 
Loop time of 1758.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.465 hours/ns, 0.569 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    | 1757.9     | 1757.9     | 1757.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067683   | 0.067683   | 0.067683   |   0.0 |  0.00
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.43781    | 0.43781    | 0.43781    |   0.0 |  0.02
Other   |            | 0.03109    |            |       |  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:  374938 ave 374938 max 374938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374938
Ave neighs/atom = 46.8672
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 = 333.262208297438, Press = 5.00596787052803
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   -35226.103   -35226.103   -35569.578   -35569.578    332.19589    332.19589    194968.55    194968.55    727.19365    727.19365 
   11000   -35228.758   -35228.758   -35575.252   -35575.252    335.11621    335.11621    195220.69    195220.69   -68.878968   -68.878968 
Loop time of 1753.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.167 hours/ns, 0.570 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    | 1753.4     | 1753.4     | 1753.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047618   | 0.047618   | 0.047618   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3362     | 0.3362     | 0.3362     |   0.0 |  0.02
Other   |            | 0.05093    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6730 ave 6730 max 6730 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:  375740 ave 375740 max 375740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375740
Ave neighs/atom = 46.9675
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 = 333.185063624703, Press = -2.33068282555503
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   -35228.758   -35228.758   -35575.252   -35575.252    335.11621    335.11621    195220.69    195220.69   -68.878968   -68.878968 
   12000    -35230.18    -35230.18   -35575.555   -35575.555     334.0342     334.0342    195276.33    195276.33   -215.33902   -215.33902 
Loop time of 1784.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.648 hours/ns, 0.560 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1783.9     | 1783.9     | 1783.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067387   | 0.067387   | 0.067387   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35646    | 0.35646    | 0.35646    |   0.0 |  0.02
Other   |            | 0.05102    |            |       |  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:  374656 ave 374656 max 374656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374656
Ave neighs/atom = 46.832
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 = 333.29927383942, Press = 1.22726934514817
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    -35230.18    -35230.18   -35575.555   -35575.555     334.0342     334.0342    195276.33    195276.33   -215.33902   -215.33902 
   13000   -35221.611   -35221.611   -35570.024   -35570.024    336.97194    336.97194    195198.54    195198.54     91.72948     91.72948 
Loop time of 1752.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 486.927 hours/ns, 0.570 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1752.5     | 1752.5     | 1752.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047405   | 0.047405   | 0.047405   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34251    | 0.34251    | 0.34251    |   0.0 |  0.02
Other   |            | 0.03127    |            |       |  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:  374792 ave 374792 max 374792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374792
Ave neighs/atom = 46.849
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 = 333.117488247711, Press = 3.60302842027011
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   -35221.611   -35221.611   -35570.024   -35570.024    336.97194    336.97194    195198.54    195198.54     91.72948     91.72948 
   14000   -35226.507   -35226.507   -35570.544   -35570.544     332.7401     332.7401    195139.78    195139.78    236.84542    236.84542 
Loop time of 1755.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.645 hours/ns, 0.570 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    | 1755       | 1755       | 1755       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06429    | 0.06429    | 0.06429    |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43625    | 0.43625    | 0.43625    |   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:  375184 ave 375184 max 375184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375184
Ave neighs/atom = 46.898
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 = 333.057858213149, Press = 1.94948199975709
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   -35226.507   -35226.507   -35570.544   -35570.544     332.7401     332.7401    195139.78    195139.78    236.84542    236.84542 
   15000   -35222.124   -35222.124   -35568.598   -35568.598    335.09743    335.09743    195169.43    195169.43    217.03962    217.03962 
Loop time of 1766.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.751 hours/ns, 0.566 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    | 1766.1     | 1766.1     | 1766.1     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11725    | 0.11725    | 0.11725    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48764    | 0.48764    | 0.48764    |   0.0 |  0.03
Other   |            | 0.03113    |            |       |  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:  375056 ave 375056 max 375056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375056
Ave neighs/atom = 46.882
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 = 333.135454044718, Press = 0.788736200686942
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   -35222.124   -35222.124   -35568.598   -35568.598    335.09743    335.09743    195169.43    195169.43    217.03962    217.03962 
   16000   -35235.616   -35235.616   -35575.199   -35575.199    328.43232    328.43232    195193.74    195193.74   -27.715311   -27.715311 
Loop time of 1771.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.080 hours/ns, 0.564 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1771.1     | 1771.1     | 1771.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047875   | 0.047875   | 0.047875   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35697    | 0.35697    | 0.35697    |   0.0 |  0.02
Other   |            | 0.03115    |            |       |  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:  375028 ave 375028 max 375028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375028
Ave neighs/atom = 46.8785
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 = 333.074205726047, Press = 0.529939649885841
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   -35235.616   -35235.616   -35575.199   -35575.199    328.43232    328.43232    195193.74    195193.74   -27.715311   -27.715311 
   17000    -35226.13    -35226.13   -35567.404   -35567.404    330.06758    330.06758    195136.96    195136.96    272.06836    272.06836 
Loop time of 1774.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.866 hours/ns, 0.564 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    | 1773.8     | 1773.8     | 1773.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047753   | 0.047753   | 0.047753   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39732    | 0.39732    | 0.39732    |   0.0 |  0.02
Other   |            | 0.03091    |            |       |  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:  375312 ave 375312 max 375312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375312
Ave neighs/atom = 46.914
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 = 333.081624048048, Press = 1.20163992273931
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    -35226.13    -35226.13   -35567.404   -35567.404    330.06758    330.06758    195136.96    195136.96    272.06836    272.06836 
   18000   -35226.809   -35226.809   -35571.537   -35571.537    333.40846    333.40846    195085.16    195085.16    398.90395    398.90395 
Loop time of 1747.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 485.498 hours/ns, 0.572 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1747.3     | 1747.3     | 1747.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067507   | 0.067507   | 0.067507   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39721    | 0.39721    | 0.39721    |   0.0 |  0.02
Other   |            | 0.03114    |            |       |  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:  375414 ave 375414 max 375414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375414
Ave neighs/atom = 46.9267
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 = 333.025603826447, Press = 0.685729846296954
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   -35226.809   -35226.809   -35571.537   -35571.537    333.40846    333.40846    195085.16    195085.16    398.90395    398.90395 
   19000   -35223.409   -35223.409   -35569.431   -35569.431    334.66008    334.66008    195244.86    195244.86   -25.447678   -25.447678 
Loop time of 1758.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.357 hours/ns, 0.569 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    | 1757.5     | 1757.5     | 1757.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068037   | 0.068037   | 0.068037   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41615    | 0.41615    | 0.41615    |   0.0 |  0.02
Other   |            | 0.051      |            |       |  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:  375230 ave 375230 max 375230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375230
Ave neighs/atom = 46.9038
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 = 333.08006899849, Press = -1.68280143947838
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   -35223.409   -35223.409   -35569.431   -35569.431    334.66008    334.66008    195244.86    195244.86   -25.447678   -25.447678 
   20000   -35227.606   -35227.606   -35573.485   -35573.485    334.52145    334.52145    195541.11    195541.11     -991.404     -991.404 
Loop time of 1769.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.455 hours/ns, 0.565 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    | 1768.8     | 1768.8     | 1768.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047527   | 0.047527   | 0.047527   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.356      | 0.356      | 0.356      |   0.0 |  0.02
Other   |            | 0.03109    |            |       |  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:  374998 ave 374998 max 374998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374998
Ave neighs/atom = 46.8747
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 = 333.115021683144, Press = 1.04069263727241
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   -35227.606   -35227.606   -35573.485   -35573.485    334.52145    334.52145    195541.11    195541.11     -991.404     -991.404 
   21000   -35226.204   -35226.204   -35570.408   -35570.408    332.90118    332.90118    195208.64    195208.64    27.299801    27.299801 
Loop time of 1774.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.870 hours/ns, 0.564 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    | 1773.8     | 1773.8     | 1773.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084736   | 0.084736   | 0.084736   |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.36841    | 0.36841    | 0.36841    |   0.0 |  0.02
Other   |            | 0.0513     |            |       |  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:  374474 ave 374474 max 374474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374474
Ave neighs/atom = 46.8092
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 = 333.116140244791, Press = 1.05296923591856
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   -35226.204   -35226.204   -35570.408   -35570.408    332.90118    332.90118    195208.64    195208.64    27.299801    27.299801 
   22000   -35233.791   -35233.791   -35577.073   -35577.073    332.00996    332.00996    195148.16    195148.16    6.4457054    6.4457054 
Loop time of 1763.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 489.880 hours/ns, 0.567 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1763.1     | 1763.1     | 1763.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077511   | 0.077511   | 0.077511   |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.38631    | 0.38631    | 0.38631    |   0.0 |  0.02
Other   |            | 0.03083    |            |       |  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:  375012 ave 375012 max 375012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375012
Ave neighs/atom = 46.8765
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 = 333.086369188003, Press = -0.494792969498186
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   -35233.791   -35233.791   -35577.073   -35577.073    332.00996    332.00996    195148.16    195148.16    6.4457054    6.4457054 
   23000   -35224.461   -35224.461   -35568.514   -35568.514    332.75466    332.75466    195447.93    195447.93   -611.58568   -611.58568 
Loop time of 1771.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.172 hours/ns, 0.564 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1771.3     | 1771.3     | 1771.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067574   | 0.067574   | 0.067574   |   0.0 |  0.00
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.38957    | 0.38957    | 0.38957    |   0.0 |  0.02
Other   |            | 0.05098    |            |       |  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:  375228 ave 375228 max 375228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375228
Ave neighs/atom = 46.9035
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 = 333.084811035493, Press = 0.684744625296537
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   -35224.461   -35224.461   -35568.514   -35568.514    332.75466    332.75466    195447.93    195447.93   -611.58568   -611.58568 
   24000   -35227.238   -35227.238   -35569.998   -35569.998    331.50444    331.50444    195059.78    195059.78     449.5449     449.5449 
Loop time of 1775.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.120 hours/ns, 0.563 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    | 1774.7     | 1774.7     | 1774.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04759    | 0.04759    | 0.04759    |   0.0 |  0.00
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.49677    | 0.49677    | 0.49677    |   0.0 |  0.03
Other   |            | 0.03156    |            |       |  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:  374806 ave 374806 max 374806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374806
Ave neighs/atom = 46.8507
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 = 333.053129107717, Press = 1.81018401614485
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 
   24000   -35227.238   -35227.238   -35569.998   -35569.998    331.50444    331.50444    195059.78    195059.78     449.5449     449.5449 
   25000    -35224.91    -35224.91   -35573.307   -35573.307    336.95683    336.95683    195058.96    195058.96    449.78523    449.78523 
Loop time of 1550.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.056 ns/day, 430.659 hours/ns, 0.645 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1549.9     | 1549.9     | 1549.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077668   | 0.077668   | 0.077668   |   0.0 |  0.01
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.31606    | 0.31606    | 0.31606    |   0.0 |  0.02
Other   |            | 0.03083    |            |       |  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:  375428 ave 375428 max 375428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375428
Ave neighs/atom = 46.9285
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
195216.900340563

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0