# 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 = 0.000797033 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -35641.481   -35641.481   -35944.584   -35944.584       293.15       293.15    192604.24    192604.24    1680.9123    1680.9123 
    1000   -35297.229   -35297.229   -35596.473   -35596.473    289.41811    289.41811    194745.42    194745.42    526.31978    526.31978 
Loop time of 1796.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.121 hours/ns, 0.557 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    | 1796.4     | 1796.4     | 1796.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047754   | 0.047754   | 0.047754   |   0.0 |  0.00
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.339      | 0.339      | 0.339      |   0.0 |  0.02
Other   |            | 0.05082    |            |       |  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   -35297.229   -35297.229   -35596.473   -35596.473    289.41811    289.41811    194745.42    194745.42    526.31978    526.31978 
    2000   -35323.653   -35323.653   -35640.609   -35640.609    306.54764    306.54764    194581.37    194581.37    165.25087    165.25087 
Loop time of 1783.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.541 hours/ns, 0.561 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1783.5     | 1783.5     | 1783.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048537   | 0.048537   | 0.048537   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35039    | 0.35039    | 0.35039    |   0.0 |  0.02
Other   |            | 0.03121    |            |       |  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:  373804 ave 373804 max 373804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373804
Ave neighs/atom = 46.7255
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   -35323.653   -35323.653   -35640.609   -35640.609    306.54764    306.54764    194581.37    194581.37    165.25087    165.25087 
    3000   -35314.977   -35314.977   -35604.344   -35604.344    279.86507    279.86507    194577.81    194577.81    874.54047    874.54047 
Loop time of 1783.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.321 hours/ns, 0.561 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    | 1782.7     | 1782.7     | 1782.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048576   | 0.048576   | 0.048576   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37017    | 0.37017    | 0.37017    |   0.0 |  0.02
Other   |            | 0.04311    |            |       |  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:  372772 ave 372772 max 372772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372772
Ave neighs/atom = 46.5965
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   -35314.977   -35314.977   -35604.344   -35604.344    279.86507    279.86507    194577.81    194577.81    874.54047    874.54047 
    4000   -35317.411   -35317.411   -35630.326   -35630.326    302.63987    302.63987     194646.7     194646.7    189.49049    189.49049 
Loop time of 1778.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.988 hours/ns, 0.562 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1777.9     | 1777.9     | 1777.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078066   | 0.078066   | 0.078066   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.36926    | 0.36926    | 0.36926    |   0.0 |  0.02
Other   |            | 0.03099    |            |       |  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:  375224 ave 375224 max 375224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375224
Ave neighs/atom = 46.903
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   -35317.411   -35317.411   -35630.326   -35630.326    302.63987    302.63987     194646.7     194646.7    189.49049    189.49049 
    5000   -35314.441   -35314.441   -35609.125   -35609.125    285.00679    285.00679    194621.15    194621.15    706.18155    706.18155 
Loop time of 1770.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.678 hours/ns, 0.565 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    | 1769.6     | 1769.6     | 1769.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088517   | 0.088517   | 0.088517   |   0.0 |  0.01
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.35124    | 0.35124    | 0.35124    |   0.0 |  0.02
Other   |            | 0.03201    |            |       |  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:  373300 ave 373300 max 373300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373300
Ave neighs/atom = 46.6625
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 = 294.070544179914, Press = 122.297889004469
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   -35314.441   -35314.441   -35609.125   -35609.125    285.00679    285.00679    194621.15    194621.15    706.18155    706.18155 
    6000   -35318.522   -35318.522   -35628.852   -35628.852    300.13953    300.13953    194868.26    194868.26   -424.58553   -424.58553 
Loop time of 1764.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.001 hours/ns, 0.567 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    | 1763.6     | 1763.6     | 1763.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047969   | 0.047969   | 0.047969   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30805    | 0.30805    | 0.30805    |   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:  374526 ave 374526 max 374526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374526
Ave neighs/atom = 46.8158
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 = 293.729689672005, Press = 3.43157866861689
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   -35318.522   -35318.522   -35628.852   -35628.852    300.13953    300.13953    194868.26    194868.26   -424.58553   -424.58553 
    7000    -35310.42    -35310.42    -35617.99    -35617.99    297.47005    297.47005    194874.59    194874.59   -200.48176   -200.48176 
Loop time of 1785.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.926 hours/ns, 0.560 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1784.8     | 1784.8     | 1784.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10804    | 0.10804    | 0.10804    |   0.0 |  0.01
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35056    | 0.35056    | 0.35056    |   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:  373328 ave 373328 max 373328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373328
Ave neighs/atom = 46.666
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 = 293.225532144586, Press = -6.00703706641861
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    -35310.42    -35310.42    -35617.99    -35617.99    297.47005    297.47005    194874.59    194874.59   -200.48176   -200.48176 
    8000   -35319.295   -35319.295   -35625.099   -35625.099    295.76221    295.76221    194615.39    194615.39    366.92903    366.92903 
Loop time of 1788.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.731 hours/ns, 0.559 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1787.7     | 1787.7     | 1787.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067969   | 0.067969   | 0.067969   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43626    | 0.43626    | 0.43626    |   0.0 |  0.02
Other   |            | 0.03161    |            |       |  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:  373548 ave 373548 max 373548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373548
Ave neighs/atom = 46.6935
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 = 293.366158240104, Press = -5.09244791327553
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   -35319.295   -35319.295   -35625.099   -35625.099    295.76221    295.76221    194615.39    194615.39    366.92903    366.92903 
    9000   -35316.293   -35316.293    -35616.69    -35616.69    290.53288    290.53288    194656.85    194656.85    482.38788    482.38788 
Loop time of 1776.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.460 hours/ns, 0.563 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    | 1775.9     | 1775.9     | 1775.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068478   | 0.068478   | 0.068478   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.42421    | 0.42421    | 0.42421    |   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:  373782 ave 373782 max 373782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373782
Ave neighs/atom = 46.7227
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 = 293.216988274195, Press = 1.58791390380289
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   -35316.293   -35316.293    -35616.69    -35616.69    290.53288    290.53288    194656.85    194656.85    482.38788    482.38788 
   10000   -35318.454   -35318.454   -35622.973   -35622.973    294.51965    294.51965    194599.96    194599.96    471.92518    471.92518 
Loop time of 1770.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.856 hours/ns, 0.565 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    | 1770.2     | 1770.2     | 1770.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048472   | 0.048472   | 0.048472   |   0.0 |  0.00
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.36743    | 0.36743    | 0.36743    |   0.0 |  0.02
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:  374336 ave 374336 max 374336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374336
Ave neighs/atom = 46.792
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 = 293.22752136416, Press = 2.19150140019992
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   -35318.454   -35318.454   -35622.973   -35622.973    294.51965    294.51965    194599.96    194599.96    471.92518    471.92518 
   11000   -35311.781   -35311.781   -35616.534   -35616.534    294.74638    294.74638    194864.73    194864.73   -159.93079   -159.93079 
Loop time of 1757.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.132 hours/ns, 0.569 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1756.8     | 1756.8     | 1756.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068208   | 0.068208   | 0.068208   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33734    | 0.33734    | 0.33734    |   0.0 |  0.02
Other   |            | 0.05119    |            |       |  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:  373672 ave 373672 max 373672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373672
Ave neighs/atom = 46.709
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 = 293.214235384577, Press = 1.47585722139302
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   -35311.781   -35311.781   -35616.534   -35616.534    294.74638    294.74638    194864.73    194864.73   -159.93079   -159.93079 
   12000    -35313.51    -35313.51   -35621.058   -35621.058    297.44869    297.44869     194788.6     194788.6    -89.01308    -89.01308 
Loop time of 1783.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.436 hours/ns, 0.561 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    | 1783.1     | 1783.1     | 1783.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06794    | 0.06794    | 0.06794    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35718    | 0.35718    | 0.35718    |   0.0 |  0.02
Other   |            | 0.07085    |            |       |  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:  373828 ave 373828 max 373828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373828
Ave neighs/atom = 46.7285
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 = 293.241718733901, Press = 0.876586702885452
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    -35313.51    -35313.51   -35621.058   -35621.058    297.44869    297.44869     194788.6     194788.6    -89.01308    -89.01308 
   13000   -35321.561   -35321.561   -35623.464   -35623.464    291.98865    291.98865    194843.32    194843.32   -239.98837   -239.98837 
Loop time of 1785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.833 hours/ns, 0.560 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1784.5     | 1784.5     | 1784.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06842    | 0.06842    | 0.06842    |   0.0 |  0.00
Output  | 0.020049   | 0.020049   | 0.020049   |   0.0 |  0.00
Modify  | 0.38439    | 0.38439    | 0.38439    |   0.0 |  0.02
Other   |            | 0.03146    |            |       |  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:  373502 ave 373502 max 373502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373502
Ave neighs/atom = 46.6878
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 = 293.238010503244, Press = 0.471189827269675
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   -35321.561   -35321.561   -35623.464   -35623.464    291.98865    291.98865    194843.32    194843.32   -239.98837   -239.98837 
   14000   -35321.432   -35321.432   -35618.728   -35618.728    287.53379    287.53379    195036.56    195036.56   -749.41593   -749.41593 
Loop time of 1765.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.318 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    | 1764.6     | 1764.6     | 1764.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088128   | 0.088128   | 0.088128   |   0.0 |  0.00
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.376      | 0.376      | 0.376      |   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:  373812 ave 373812 max 373812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373812
Ave neighs/atom = 46.7265
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 = 293.24174499947, Press = 0.524191170211734
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   -35321.432   -35321.432   -35618.728   -35618.728    287.53379    287.53379    195036.56    195036.56   -749.41593   -749.41593 
   15000   -35315.128   -35315.128   -35621.068   -35621.068    295.89372    295.89372    194965.87    194965.87    -601.6356    -601.6356 
Loop time of 1771.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.003 hours/ns, 0.565 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    | 1770.6     | 1770.6     | 1770.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085845   | 0.085845   | 0.085845   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41824    | 0.41824    | 0.41824    |   0.0 |  0.02
Other   |            | 0.0911     |            |       |  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:  373284 ave 373284 max 373284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373284
Ave neighs/atom = 46.6605
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 = 293.150823331091, Press = -1.01341255129058
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   -35315.128   -35315.128   -35621.068   -35621.068    295.89372    295.89372    194965.87    194965.87    -601.6356    -601.6356 
   16000   -35316.427   -35316.427   -35615.134   -35615.134    288.89882    288.89882    194851.92    194851.92    -141.3374    -141.3374 
Loop time of 1773.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.591 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    | 1772.8     | 1772.8     | 1772.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11832    | 0.11832    | 0.11832    |   0.0 |  0.01
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39633    | 0.39633    | 0.39633    |   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:  373218 ave 373218 max 373218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373218
Ave neighs/atom = 46.6523
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206304497577, Press = -1.09152735353826
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   -35316.427   -35316.427   -35615.134   -35615.134    288.89882    288.89882    194851.92    194851.92    -141.3374    -141.3374 
   17000   -35323.841   -35323.841   -35623.975   -35623.975    290.27848    290.27848     194660.3     194660.3    230.75761    230.75761 
Loop time of 1776.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.513 hours/ns, 0.563 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    | 1776.2     | 1776.2     | 1776.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048089   | 0.048089   | 0.048089   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33645    | 0.33645    | 0.33645    |   0.0 |  0.02
Other   |            | 0.03118    |            |       |  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:  373964 ave 373964 max 373964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373964
Ave neighs/atom = 46.7455
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 = 293.180493001006, Press = -0.27757370203176
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   -35323.841   -35323.841   -35623.975   -35623.975    290.27848    290.27848     194660.3     194660.3    230.75761    230.75761 
   18000   -35311.614   -35311.614   -35617.914   -35617.914    296.24194    296.24194     194675.1     194675.1    349.18878    349.18878 
Loop time of 1787.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.474 hours/ns, 0.560 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1786.8     | 1786.8     | 1786.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048124   | 0.048124   | 0.048124   |   0.0 |  0.00
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37697    | 0.37697    | 0.37697    |   0.0 |  0.02
Other   |            | 0.05085    |            |       |  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:  373792 ave 373792 max 373792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373792
Ave neighs/atom = 46.724
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 = 293.163095149671, Press = 0.287530831793155
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   -35311.614   -35311.614   -35617.914   -35617.914    296.24194    296.24194     194675.1     194675.1    349.18878    349.18878 
   19000   -35309.836   -35309.836   -35615.907   -35615.907    296.02129    296.02129    194706.92    194706.92    325.49966    325.49966 
Loop time of 1773.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.603 hours/ns, 0.564 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    | 1772.9     | 1772.9     | 1772.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068396   | 0.068396   | 0.068396   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38749    | 0.38749    | 0.38749    |   0.0 |  0.02
Other   |            | 0.03111    |            |       |  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:  373974 ave 373974 max 373974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373974
Ave neighs/atom = 46.7467
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 = 293.1688723759, Press = 2.48730800253481
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   -35309.836   -35309.836   -35615.907   -35615.907    296.02129    296.02129    194706.92    194706.92    325.49966    325.49966 
   20000   -35317.583   -35317.583   -35621.756   -35621.756    294.18468    294.18468    194866.99    194866.99   -282.60158   -282.60158 
Loop time of 1778.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.906 hours/ns, 0.562 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1777.6     | 1777.6     | 1777.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068402   | 0.068402   | 0.068402   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.3565     | 0.3565     | 0.3565     |   0.0 |  0.02
Other   |            | 0.0309     |            |       |  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 = 293.191527779756, Press = 0.743987437313769
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   -35317.583   -35317.583   -35621.756   -35621.756    294.18468    294.18468    194866.99    194866.99   -282.60158   -282.60158 
   21000   -35319.833   -35319.833   -35624.982   -35624.982    295.12841    295.12841    194835.16    194835.16   -252.63867   -252.63867 
Loop time of 1768.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 491.171 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    | 1767.6     | 1767.6     | 1767.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087824   | 0.087824   | 0.087824   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39478    | 0.39478    | 0.39478    |   0.0 |  0.02
Other   |            | 0.09084    |            |       |  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:  373372 ave 373372 max 373372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373372
Ave neighs/atom = 46.6715
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 = 293.208125114713, Press = -0.763443549342272
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   -35319.833   -35319.833   -35624.982   -35624.982    295.12841    295.12841    194835.16    194835.16   -252.63867   -252.63867 
   22000   -35313.013   -35313.013    -35615.74    -35615.74    292.78605    292.78605    194808.45    194808.45    7.6753203    7.6753203 
Loop time of 1763.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 489.968 hours/ns, 0.567 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    | 1763.4     | 1763.4     | 1763.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048223   | 0.048223   | 0.048223   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33769    | 0.33769    | 0.33769    |   0.0 |  0.02
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:  373624 ave 373624 max 373624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373624
Ave neighs/atom = 46.703
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 = 293.220221449352, Press = -0.488408298046314
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   -35313.013   -35313.013    -35615.74    -35615.74    292.78605    292.78605    194808.45    194808.45    7.6753203    7.6753203 
   23000   -35315.936   -35315.936   -35621.597   -35621.597    295.62428    295.62428    194781.66    194781.66   -4.1157593   -4.1157593 
Loop time of 1771.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.058 hours/ns, 0.565 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    | 1770.9     | 1770.9     | 1770.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04816    | 0.04816    | 0.04816    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39761    | 0.39761    | 0.39761    |   0.0 |  0.02
Other   |            | 0.07106    |            |       |  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:  374026 ave 374026 max 374026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374026
Ave neighs/atom = 46.7533
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 = 293.2470605247, Press = 0.250126765382056
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   -35315.936   -35315.936   -35621.597   -35621.597    295.62428    295.62428    194781.66    194781.66   -4.1157593   -4.1157593 
   24000   -35317.415   -35317.415   -35622.504   -35622.504    295.07036    295.07036    194817.82    194817.82   -167.14693   -167.14693 
Loop time of 1764.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.020 hours/ns, 0.567 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1763.6     | 1763.6     | 1763.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048073   | 0.048073   | 0.048073   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.37694    | 0.37694    | 0.37694    |   0.0 |  0.02
Other   |            | 0.03092    |            |       |  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:  373682 ave 373682 max 373682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373682
Ave neighs/atom = 46.7103
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
194779.588682854

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0