# 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 = 0.000603914 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -35620.802   -35620.802   -35944.584   -35944.584       313.15       313.15    192604.24    192604.24    1795.5912    1795.5912 
    1000   -35250.872   -35250.872   -35575.148   -35575.148    313.62804    313.62804    194832.97    194832.97    870.92843    870.92843 
Loop time of 1805.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 501.605 hours/ns, 0.554 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    | 1805.4     | 1805.4     | 1805.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046785   | 0.046785   | 0.046785   |   0.0 |  0.00
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34111    | 0.34111    | 0.34111    |   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:  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   -35250.872   -35250.872   -35575.148   -35575.148    313.62804    313.62804    194832.97    194832.97    870.92843    870.92843 
    2000   -35277.697   -35277.697   -35620.762   -35620.762    331.80024    331.80024    194798.64    194798.64     96.89036     96.89036 
Loop time of 1786.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.305 hours/ns, 0.560 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    | 1786.2     | 1786.2     | 1786.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087017   | 0.087017   | 0.087017   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.39945    | 0.39945    | 0.39945    |   0.0 |  0.02
Other   |            | 0.05104    |            |       |  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:  374602 ave 374602 max 374602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374602
Ave neighs/atom = 46.8252
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   -35277.697   -35277.697   -35620.762   -35620.762    331.80024    331.80024    194798.64    194798.64     96.89036     96.89036 
    3000   -35269.388   -35269.388    -35588.09    -35588.09    308.23745    308.23745    194736.28    194736.28    911.35313    911.35313 
Loop time of 1755.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.586 hours/ns, 0.570 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    | 1754.7     | 1754.7     | 1754.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12072    | 0.12072    | 0.12072    |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.43615    | 0.43615    | 0.43615    |   0.0 |  0.02
Other   |            | 0.03088    |            |       |  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:  373316 ave 373316 max 373316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373316
Ave neighs/atom = 46.6645
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   -35269.388   -35269.388    -35588.09    -35588.09    308.23745    308.23745    194736.28    194736.28    911.35313    911.35313 
    4000   -35272.153   -35272.153   -35603.106   -35603.106    320.08584    320.08584    195025.21    195025.21    -256.1526    -256.1526 
Loop time of 1770.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.913 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    | 1770.4     | 1770.4     | 1770.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066372   | 0.066372   | 0.066372   |   0.0 |  0.00
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.40877    | 0.40877    | 0.40877    |   0.0 |  0.02
Other   |            | 0.03084    |            |       |  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:  375534 ave 375534 max 375534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375534
Ave neighs/atom = 46.9417
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   -35272.153   -35272.153   -35603.106   -35603.106    320.08584    320.08584    195025.21    195025.21    -256.1526    -256.1526 
    5000   -35270.495   -35270.495   -35594.231   -35594.231    313.10497    313.10497    194993.24    194993.24    51.912559    51.912559 
Loop time of 1758.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.547 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    | 1758.2     | 1758.2     | 1758.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086762   | 0.086762   | 0.086762   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41108    | 0.41108    | 0.41108    |   0.0 |  0.02
Other   |            | 0.03096    |            |       |  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:  373654 ave 373654 max 373654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373654
Ave neighs/atom = 46.7067
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 = 316.087019032397, Press = -224.722712312472
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   -35270.495   -35270.495   -35594.231   -35594.231    313.10497    313.10497    194993.24    194993.24    51.912559    51.912559 
    6000    -35273.84    -35273.84   -35597.924   -35597.924    313.44139    313.44139    194916.31    194916.31    198.44156    198.44156 
Loop time of 1784.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.723 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    | 1784.1     | 1784.1     | 1784.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086491   | 0.086491   | 0.086491   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35623    | 0.35623    | 0.35623    |   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:  374476 ave 374476 max 374476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374476
Ave neighs/atom = 46.8095
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 = 313.593232015312, Press = -3.65458746173131
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    -35273.84    -35273.84   -35597.924   -35597.924    313.44139    313.44139    194916.31    194916.31    198.44156    198.44156 
    7000   -35270.045   -35270.045   -35594.574   -35594.574    313.87291    313.87291    195050.02    195050.02   -145.53803   -145.53803 
Loop time of 1765.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.475 hours/ns, 0.566 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    | 1765.2     | 1765.2     | 1765.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046586   | 0.046586   | 0.046586   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.40466    | 0.40466    | 0.40466    |   0.0 |  0.02
Other   |            | 0.07077    |            |       |  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:  374396 ave 374396 max 374396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374396
Ave neighs/atom = 46.7995
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 = 313.148660432032, Press = -1.64570014908945
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   -35270.045   -35270.045   -35594.574   -35594.574    313.87291    313.87291    195050.02    195050.02   -145.53803   -145.53803 
    8000   -35271.819   -35271.819   -35597.832   -35597.832    315.30786    315.30786    195022.55    195022.55   -108.90329   -108.90329 
Loop time of 1773.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.742 hours/ns, 0.564 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    | 1773.4     | 1773.4     | 1773.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087068   | 0.087068   | 0.087068   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33695    | 0.33695    | 0.33695    |   0.0 |  0.02
Other   |            | 0.03081    |            |       |  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:  374680 ave 374680 max 374680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374680
Ave neighs/atom = 46.835
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 = 313.320816455932, Press = -1.514923361707
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   -35271.819   -35271.819   -35597.832   -35597.832    315.30786    315.30786    195022.55    195022.55   -108.90329   -108.90329 
    9000   -35271.437   -35271.437   -35597.564   -35597.564    315.41841    315.41841     195001.1     195001.1   -38.608344   -38.608344 
Loop time of 1772.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.335 hours/ns, 0.564 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    | 1771.9     | 1771.9     | 1771.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046447   | 0.046447   | 0.046447   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.38193    | 0.38193    | 0.38193    |   0.0 |  0.02
Other   |            | 0.03053    |            |       |  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:  373900 ave 373900 max 373900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373900
Ave neighs/atom = 46.7375
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 = 313.241628552439, Press = -2.58164225890047
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   -35271.437   -35271.437   -35597.564   -35597.564    315.41841    315.41841     195001.1     195001.1   -38.608344   -38.608344 
   10000   -35274.673   -35274.673    -35592.71    -35592.71    307.59372    307.59372    195171.65    195171.65   -490.55577   -490.55577 
Loop time of 1762.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 489.649 hours/ns, 0.567 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    | 1762.2     | 1762.2     | 1762.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047014   | 0.047014   | 0.047014   |   0.0 |  0.00
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.39132    | 0.39132    | 0.39132    |   0.0 |  0.02
Other   |            | 0.07077    |            |       |  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:  374352 ave 374352 max 374352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374352
Ave neighs/atom = 46.794
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 = 313.25010155801, Press = -5.10292773396125
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   -35274.673   -35274.673    -35592.71    -35592.71    307.59372    307.59372    195171.65    195171.65   -490.55577   -490.55577 
   11000   -35270.885   -35270.885   -35595.098   -35595.098    313.56676    313.56676    195125.14    195125.14   -391.15473   -391.15473 
Loop time of 1760.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.912 hours/ns, 0.568 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    | 1759.6     | 1759.6     | 1759.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097037   | 0.097037   | 0.097037   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37711    | 0.37711    | 0.37711    |   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:  374354 ave 374354 max 374354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374354
Ave neighs/atom = 46.7942
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 = 313.196189947993, Press = -2.11994379111255
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   -35270.885   -35270.885   -35595.098   -35595.098    313.56676    313.56676    195125.14    195125.14   -391.15473   -391.15473 
   12000   -35271.233   -35271.233   -35593.501   -35593.501    311.68573    311.68573     195236.2     195236.2   -638.41907   -638.41907 
Loop time of 1750.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 486.331 hours/ns, 0.571 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    | 1750.2     | 1750.2     | 1750.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04706    | 0.04706    | 0.04706    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44861    | 0.44861    | 0.44861    |   0.0 |  0.03
Other   |            | 0.05111    |            |       |  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:  374364 ave 374364 max 374364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374364
Ave neighs/atom = 46.7955
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 = 313.170822874816, Press = -0.638308318587564
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   -35271.233   -35271.233   -35593.501   -35593.501    311.68573    311.68573     195236.2     195236.2   -638.41907   -638.41907 
   13000   -35268.791   -35268.791   -35592.572   -35592.572    313.14893    313.14893    195160.91    195160.91   -430.72409   -430.72409 
Loop time of 1769.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.408 hours/ns, 0.565 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    | 1768.6     | 1768.6     | 1768.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08774    | 0.08774    | 0.08774    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37627    | 0.37627    | 0.37627    |   0.0 |  0.02
Other   |            | 0.03075    |            |       |  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:  374072 ave 374072 max 374072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374072
Ave neighs/atom = 46.759
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 = 313.25578324513, Press = -0.769823225100078
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   -35268.791   -35268.791   -35592.572   -35592.572    313.14893    313.14893    195160.91    195160.91   -430.72409   -430.72409 
   14000   -35273.125   -35273.125   -35597.405   -35597.405    313.63119    313.63119    195037.14    195037.14   -164.69755   -164.69755 
Loop time of 1752.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 486.724 hours/ns, 0.571 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    | 1751.7     | 1751.7     | 1751.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066825   | 0.066825   | 0.066825   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37535    | 0.37535    | 0.37535    |   0.0 |  0.02
Other   |            | 0.03077    |            |       |  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:  374092 ave 374092 max 374092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374092
Ave neighs/atom = 46.7615
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 = 313.313507830557, Press = -0.73422345579038
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   -35273.125   -35273.125   -35597.405   -35597.405    313.63119    313.63119    195037.14    195037.14   -164.69755   -164.69755 
   15000   -35270.009   -35270.009    -35590.01    -35590.01    309.49383    309.49383    195087.61    195087.61   -101.88886   -101.88886 
Loop time of 1764.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.105 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    | 1763.9     | 1763.9     | 1763.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046912   | 0.046912   | 0.046912   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36911    | 0.36911    | 0.36911    |   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:  374076 ave 374076 max 374076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374076
Ave neighs/atom = 46.7595
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 = 313.372834835353, Press = -1.60457737772502
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   -35270.009   -35270.009    -35590.01    -35590.01    309.49383    309.49383    195087.61    195087.61   -101.88886   -101.88886 
   16000    -35284.82    -35284.82   -35604.022   -35604.022    308.72046    308.72046    195105.97    195105.97   -556.54984   -556.54984 
Loop time of 1785.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.056 hours/ns, 0.560 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1785.3     | 1785.3     | 1785.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087148   | 0.087148   | 0.087148   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.3378     | 0.3378     | 0.3378     |   0.0 |  0.02
Other   |            | 0.03103    |            |       |  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:  374842 ave 374842 max 374842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374842
Ave neighs/atom = 46.8552
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 = 313.295849902841, Press = -0.654694150119192
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    -35284.82    -35284.82   -35604.022   -35604.022    308.72046    308.72046    195105.97    195105.97   -556.54984   -556.54984 
   17000   -35276.147   -35276.147   -35596.951   -35596.951    310.26995    310.26995    195172.12    195172.12   -561.80248   -561.80248 
Loop time of 1781.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.838 hours/ns, 0.561 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    | 1781       | 1781       | 1781       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046761   | 0.046761   | 0.046761   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.35731    | 0.35731    | 0.35731    |   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:  373658 ave 373658 max 373658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373658
Ave neighs/atom = 46.7073
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 = 313.099682847392, Press = -1.34463362312242
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   -35276.147   -35276.147   -35596.951   -35596.951    310.26995    310.26995    195172.12    195172.12   -561.80248   -561.80248 
   18000   -35268.688   -35268.688   -35594.887   -35594.887    315.48818    315.48818     195232.2     195232.2   -685.35077   -685.35077 
Loop time of 1770.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.781 hours/ns, 0.565 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    | 1769.9     | 1769.9     | 1769.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046799   | 0.046799   | 0.046799   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.43566    | 0.43566    | 0.43566    |   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:  373922 ave 373922 max 373922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373922
Ave neighs/atom = 46.7403
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 = 312.97695268493, Press = -0.66482498085029
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   -35268.688   -35268.688   -35594.887   -35594.887    315.48818    315.48818     195232.2     195232.2   -685.35077   -685.35077 
   19000   -35275.298   -35275.298   -35596.278   -35596.278    310.43985    310.43985    195126.78    195126.78   -464.15363   -464.15363 
Loop time of 1768.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.144 hours/ns, 0.566 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    | 1767.5     | 1767.5     | 1767.5     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086869   | 0.086869   | 0.086869   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49637    | 0.49637    | 0.49637    |   0.0 |  0.03
Other   |            | 0.05103    |            |       |  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:  374088 ave 374088 max 374088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374088
Ave neighs/atom = 46.761
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 = 312.98261621823, Press = -0.511990150686862
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   -35275.298   -35275.298   -35596.278   -35596.278    310.43985    310.43985    195126.78    195126.78   -464.15363   -464.15363 
   20000   -35268.841   -35268.841   -35597.205   -35597.205      317.581      317.581    195052.54    195052.54   -153.75053   -153.75053 
Loop time of 1761.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 489.434 hours/ns, 0.568 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    | 1761.4     | 1761.4     | 1761.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086895   | 0.086895   | 0.086895   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39611    | 0.39611    | 0.39611    |   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:  374142 ave 374142 max 374142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374142
Ave neighs/atom = 46.7677
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 = 312.997439343282, Press = 0.323617471465901
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   -35268.841   -35268.841   -35597.205   -35597.205      317.581      317.581    195052.54    195052.54   -153.75053   -153.75053 
   21000   -35276.541   -35276.541   -35600.151   -35600.151    312.98318    312.98318    195035.36    195035.36    -230.6772    -230.6772 
Loop time of 1755.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 487.563 hours/ns, 0.570 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    | 1754.7     | 1754.7     | 1754.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046987   | 0.046987   | 0.046987   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41533    | 0.41533    | 0.41533    |   0.0 |  0.02
Other   |            | 0.07374    |            |       |  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:  374222 ave 374222 max 374222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374222
Ave neighs/atom = 46.7777
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 = 312.995019959068, Press = -1.40234496075087
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   -35276.541   -35276.541   -35600.151   -35600.151    312.98318    312.98318    195035.36    195035.36    -230.6772    -230.6772 
   22000   -35268.602   -35268.602   -35597.223   -35597.223    317.83066    317.83066    195025.54    195025.54    -113.8799    -113.8799 
Loop time of 1768.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.256 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       | 1768       | 1768       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076729   | 0.076729   | 0.076729   |   0.0 |  0.00
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.37507    | 0.37507    | 0.37507    |   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:  373900 ave 373900 max 373900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373900
Ave neighs/atom = 46.7375
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 = 313.028997424615, Press = -1.67911002771699
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   -35268.602   -35268.602   -35597.223   -35597.223    317.83066    317.83066    195025.54    195025.54    -113.8799    -113.8799 
   23000   -35272.508   -35272.508   -35596.708   -35596.708     313.5541     313.5541    195256.31    195256.31   -764.44547   -764.44547 
Loop time of 1768.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.190 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    | 1767.8     | 1767.8     | 1767.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086904   | 0.086904   | 0.086904   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36068    | 0.36068    | 0.36068    |   0.0 |  0.02
Other   |            | 0.05079    |            |       |  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:  374046 ave 374046 max 374046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374046
Ave neighs/atom = 46.7557
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 = 312.978011654662, Press = -2.14365609039187
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   -35272.508   -35272.508   -35596.708   -35596.708     313.5541     313.5541    195256.31    195256.31   -764.44547   -764.44547 
   24000   -35269.932   -35269.932   -35594.562   -35594.562    313.97035    313.97035    195174.68    195174.68   -523.60343   -523.60343 
Loop time of 1766.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.710 hours/ns, 0.566 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    | 1766.1     | 1766.1     | 1766.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046582   | 0.046582   | 0.046582   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37722    | 0.37722    | 0.37722    |   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:  374050 ave 374050 max 374050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374050
Ave neighs/atom = 46.7563
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 = 313.042951679958, Press = -1.17751438395435
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   -35269.932   -35269.932   -35594.562   -35594.562    313.97035    313.97035    195174.68    195174.68   -523.60343   -523.60343 
   25000   -35268.254   -35268.254   -35594.406   -35594.406    315.44251    315.44251    195061.49    195061.49   -142.79869   -142.79869 
Loop time of 1519.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.057 ns/day, 422.170 hours/ns, 0.658 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1519.4     | 1519.4     | 1519.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046749   | 0.046749   | 0.046749   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.31663    | 0.31663    | 0.31663    |   0.0 |  0.02
Other   |            | 0.03072    |            |       |  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:  374110 ave 374110 max 374110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374110
Ave neighs/atom = 46.7638
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 = 313.019785759235, Press = -0.636640861351146
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 
   25000   -35268.254   -35268.254   -35594.406   -35594.406    315.44251    315.44251    195061.49    195061.49   -142.79869   -142.79869 
   26000   -35278.046   -35278.046   -35595.992   -35595.992    307.50547    307.50547    194945.08    194945.08    78.016704    78.016704 
Loop time of 1360.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.064 ns/day, 377.948 hours/ns, 0.735 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1360.2     | 1360.2     | 1360.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046429   | 0.046429   | 0.046429   |   0.0 |  0.00
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.29586    | 0.29586    | 0.29586    |   0.0 |  0.02
Other   |            | 0.03094    |            |       |  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:  374112 ave 374112 max 374112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374112
Ave neighs/atom = 46.764
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 = 313.018613296365, Press = -0.807116979327988
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 
   26000   -35278.046   -35278.046   -35595.992   -35595.992    307.50547    307.50547    194945.08    194945.08    78.016704    78.016704 
   27000   -35274.089   -35274.089   -35598.207   -35598.207    313.47477    313.47477    194861.12    194861.12    251.92154    251.92154 
Loop time of 1294.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.067 ns/day, 359.545 hours/ns, 0.773 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1294       | 1294       | 1294       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046121   | 0.046121   | 0.046121   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.2902     | 0.2902     | 0.2902     |   0.0 |  0.02
Other   |            | 0.02997    |            |       |  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:  374380 ave 374380 max 374380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374380
Ave neighs/atom = 46.7975
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 = 313.057566819808, Press = -0.557602177560869
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 
   27000   -35274.089   -35274.089   -35598.207   -35598.207    313.47477    313.47477    194861.12    194861.12    251.92154    251.92154 
   28000   -35271.585   -35271.585   -35595.926   -35595.926    313.69087    313.69087    194876.37    194876.37    349.18912    349.18912 
Loop time of 1271.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 353.305 hours/ns, 0.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1271.5     | 1271.5     | 1271.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044991   | 0.044991   | 0.044991   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2859     | 0.2859     | 0.2859     |   0.0 |  0.02
Other   |            | 0.02963    |            |       |  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:  374460 ave 374460 max 374460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374460
Ave neighs/atom = 46.8075
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 = 313.060801775612, Press = -0.775947695152261
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 
   28000   -35271.585   -35271.585   -35595.926   -35595.926    313.69087    313.69087    194876.37    194876.37    349.18912    349.18912 
   29000   -35267.332   -35267.332   -35594.451   -35594.451    316.37684    316.37684    194869.06    194869.06    433.52668    433.52668 
Loop time of 1267.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 352.065 hours/ns, 0.789 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1267.1     | 1267.1     | 1267.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045251   | 0.045251   | 0.045251   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.28596    | 0.28596    | 0.28596    |   0.0 |  0.02
Other   |            | 0.0296     |            |       |  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:  374260 ave 374260 max 374260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374260
Ave neighs/atom = 46.7825
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 = 313.060575542668, Press = -0.916021652769164
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 
   29000   -35267.332   -35267.332   -35594.451   -35594.451    316.37684    316.37684    194869.06    194869.06    433.52668    433.52668 
   30000   -35272.445   -35272.445   -35597.875   -35597.875    314.74312    314.74312    194907.24    194907.24    202.43951    202.43951 
Loop time of 1266.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 351.849 hours/ns, 0.789 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1266.3     | 1266.3     | 1266.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045716   | 0.045716   | 0.045716   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2885     | 0.2885     | 0.2885     |   0.0 |  0.02
Other   |            | 0.02982    |            |       |  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:  374630 ave 374630 max 374630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374630
Ave neighs/atom = 46.8287
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 = 313.128283507492, Press = -1.75173853279339
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 
   30000   -35272.445   -35272.445   -35597.875   -35597.875    314.74312    314.74312    194907.24    194907.24    202.43951    202.43951 
   31000   -35273.125   -35273.125   -35594.605   -35594.605    310.92412    310.92412    195019.46    195019.46   -99.127097   -99.127097 
Loop time of 1264.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 351.230 hours/ns, 0.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1264.1     | 1264.1     | 1264.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045341   | 0.045341   | 0.045341   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28768    | 0.28768    | 0.28768    |   0.0 |  0.02
Other   |            | 0.0296     |            |       |  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:  374426 ave 374426 max 374426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374426
Ave neighs/atom = 46.8032
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 = 313.13139252239, Press = -1.01071833401777
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 
   31000   -35273.125   -35273.125   -35594.605   -35594.605    310.92412    310.92412    195019.46    195019.46   -99.127097   -99.127097 
   32000   -35270.825   -35270.825   -35595.945   -35595.945    314.44384    314.44384    195057.66    195057.66   -226.71542   -226.71542 
Loop time of 1263.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 350.835 hours/ns, 0.792 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1262.6     | 1262.6     | 1262.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045546   | 0.045546   | 0.045546   |   0.0 |  0.00
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.28792    | 0.28792    | 0.28792    |   0.0 |  0.02
Other   |            | 0.02985    |            |       |  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:  374420 ave 374420 max 374420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374420
Ave neighs/atom = 46.8025
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 = 313.114821694663, Press = -0.518072719743274
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 
   32000   -35270.825   -35270.825   -35595.945   -35595.945    314.44384    314.44384    195057.66    195057.66   -226.71542   -226.71542 
   33000   -35278.167   -35278.167   -35598.192   -35598.192    309.51682    309.51682    195039.86    195039.86   -246.92077   -246.92077 
Loop time of 1266.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 351.825 hours/ns, 0.790 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1266.2     | 1266.2     | 1266.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045161   | 0.045161   | 0.045161   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28898    | 0.28898    | 0.28898    |   0.0 |  0.02
Other   |            | 0.02968    |            |       |  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:  374284 ave 374284 max 374284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374284
Ave neighs/atom = 46.7855
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 = 313.090806979903, Press = -0.528236298815762
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 
   33000   -35278.167   -35278.167   -35598.192   -35598.192    309.51682    309.51682    195039.86    195039.86   -246.92077   -246.92077 
   34000   -35263.721   -35263.721   -35592.396   -35592.396    317.88215    317.88215    195138.21    195138.21   -388.40632   -388.40632 
Loop time of 1270.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.068 ns/day, 352.948 hours/ns, 0.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1270.3     | 1270.3     | 1270.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045251   | 0.045251   | 0.045251   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2877     | 0.2877     | 0.2877     |   0.0 |  0.02
Other   |            | 0.0298     |            |       |  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:  374124 ave 374124 max 374124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374124
Ave neighs/atom = 46.7655
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 = 313.112969853583, Press = -0.491866874244216
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 
   34000   -35263.721   -35263.721   -35592.396   -35592.396    317.88215    317.88215    195138.21    195138.21   -388.40632   -388.40632 
   35000   -35269.697   -35269.697   -35595.897   -35595.897     315.4888     315.4888    195138.66    195138.66    -416.0127    -416.0127 
Loop time of 1304.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.066 ns/day, 362.289 hours/ns, 0.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1303.9     | 1303.9     | 1303.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046399   | 0.046399   | 0.046399   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2922     | 0.2922     | 0.2922     |   0.0 |  0.02
Other   |            | 0.03034    |            |       |  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:  374170 ave 374170 max 374170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374170
Ave neighs/atom = 46.7713
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 = 313.116994974429, Press = -0.442403310618541
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 
   35000   -35269.697   -35269.697   -35595.897   -35595.897     315.4888     315.4888    195138.66    195138.66    -416.0127    -416.0127 
   36000    -35275.53    -35275.53   -35597.918   -35597.918    311.80166    311.80166    195033.88    195033.88   -199.67947   -199.67947 
Loop time of 1358.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.064 ns/day, 377.422 hours/ns, 0.736 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1358.3     | 1358.3     | 1358.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046897   | 0.046897   | 0.046897   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29548    | 0.29548    | 0.29548    |   0.0 |  0.02
Other   |            | 0.03028    |            |       |  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:  374086 ave 374086 max 374086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374086
Ave neighs/atom = 46.7608
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 = 313.091341634332, Press = -0.435291178476904
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 
   36000    -35275.53    -35275.53   -35597.918   -35597.918    311.80166    311.80166    195033.88    195033.88   -199.67947   -199.67947 
   37000   -35267.547   -35267.547   -35591.236   -35591.236    313.06082    313.06082    195051.92    195051.92   -58.889057   -58.889057 
Loop time of 1792.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.816 hours/ns, 0.558 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    | 1791.7     | 1791.7     | 1791.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068049   | 0.068049   | 0.068049   |   0.0 |  0.00
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.36945    | 0.36945    | 0.36945    |   0.0 |  0.02
Other   |            | 0.03132    |            |       |  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:  374040 ave 374040 max 374040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374040
Ave neighs/atom = 46.755
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
194989.142724255

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0