# 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 5.371355056762696*${_u_distance}
variable latticeconst_converted equal 5.371355056762696*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.3713550567627
Lattice spacing in x,y,z = 5.37136 5.37136 5.37136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000349045 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 154971.40949241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154971.40949241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154971.40949241 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6551.9699   -6551.9699    -6632.885    -6632.885       313.15       313.15    154971.41    154971.41    557.69663    557.69663 
    1000   -6523.8219   -6523.8219   -6599.5815   -6599.5815    293.19774    293.19774    156094.84    156094.84    -563.9853    -563.9853 
Loop time of 37.2711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.318 ns/day, 10.353 hours/ns, 26.830 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.458     | 36.458     | 36.458     |   0.0 | 97.82
Neigh   | 0.18885    | 0.18885    | 0.18885    |   0.0 |  0.51
Comm    | 0.19486    | 0.19486    | 0.19486    |   0.0 |  0.52
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37419    | 0.37419    | 0.37419    |   0.0 |  1.00
Other   |            | 0.05505    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  949340 ave 949340 max 949340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 949340
Ave neighs/atom = 474.67
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6523.8219   -6523.8219   -6599.5815   -6599.5815    293.19774    293.19774    156094.84    156094.84    -563.9853    -563.9853 
    2000   -6545.9883   -6545.9883   -6626.7246   -6626.7246    312.45791    312.45791    155599.41    155599.41    135.98267    135.98267 
Loop time of 41.1245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.101 ns/day, 11.423 hours/ns, 24.316 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.225     | 40.225     | 40.225     |   0.0 | 97.81
Neigh   | 0.18536    | 0.18536    | 0.18536    |   0.0 |  0.45
Comm    | 0.24504    | 0.24504    | 0.24504    |   0.0 |  0.60
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.41414    | 0.41414    | 0.41414    |   0.0 |  1.01
Other   |            | 0.05539    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8769 ave 8769 max 8769 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:  947794 ave 947794 max 947794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 947794
Ave neighs/atom = 473.897
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6545.9883   -6545.9883   -6626.7246   -6626.7246    312.45791    312.45791    155599.41    155599.41    135.98267    135.98267 
    3000   -6592.0058   -6592.0058   -6674.9052   -6674.9052    320.82922    320.82922    155103.79    155103.79   -44.967673   -44.967673 
Loop time of 40.5033 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.133 ns/day, 11.251 hours/ns, 24.689 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.579     | 39.579     | 39.579     |   0.0 | 97.72
Neigh   | 0.28582    | 0.28582    | 0.28582    |   0.0 |  0.71
Comm    | 0.23664    | 0.23664    | 0.23664    |   0.0 |  0.58
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31651    | 0.31651    | 0.31651    |   0.0 |  0.78
Other   |            | 0.08478    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8920 ave 8920 max 8920 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:  942236 ave 942236 max 942236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942236
Ave neighs/atom = 471.118
Neighbor list builds = 3
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6592.0058   -6592.0058   -6674.9052   -6674.9052    320.82922    320.82922    155103.79    155103.79   -44.967673   -44.967673 
    4000   -6602.0409   -6602.0409   -6682.7868   -6682.7868    312.49505    312.49505    155003.11    155003.11   -50.460838   -50.460838 
Loop time of 39.1762 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.205 ns/day, 10.882 hours/ns, 25.526 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.036     | 38.036     | 38.036     |   0.0 | 97.09
Neigh   | 0.38051    | 0.38051    | 0.38051    |   0.0 |  0.97
Comm    | 0.35697    | 0.35697    | 0.35697    |   0.0 |  0.91
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32744    | 0.32744    | 0.32744    |   0.0 |  0.84
Other   |            | 0.07502    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8971 ave 8971 max 8971 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:  943114 ave 943114 max 943114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943114
Ave neighs/atom = 471.557
Neighbor list builds = 4
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) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6602.0409   -6602.0409   -6682.7868   -6682.7868    312.49505    312.49505    155003.11    155003.11   -50.460838   -50.460838 
    5000   -6603.9762   -6603.9762   -6685.7078   -6685.7078    316.30976    316.30976    155119.77    155119.77   -591.13728   -591.13728 
Loop time of 38.1901 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.262 ns/day, 10.608 hours/ns, 26.185 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.249     | 37.249     | 37.249     |   0.0 | 97.54
Neigh   | 0.27257    | 0.27257    | 0.27257    |   0.0 |  0.71
Comm    | 0.26571    | 0.26571    | 0.26571    |   0.0 |  0.70
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29771    | 0.29771    | 0.29771    |   0.0 |  0.78
Other   |            | 0.105      |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8939 ave 8939 max 8939 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:  943286 ave 943286 max 943286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943286
Ave neighs/atom = 471.643
Neighbor list builds = 3
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 = 311.842274608388, Press = 42.691044875389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6603.9762   -6603.9762   -6685.7078   -6685.7078    316.30976    316.30976    155119.77    155119.77   -591.13728   -591.13728 
    6000   -6605.7694   -6605.7694   -6687.4354   -6687.4354    316.05586    316.05586    155141.32    155141.32   -776.01604   -776.01604 
Loop time of 34.8065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.482 ns/day, 9.668 hours/ns, 28.730 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.284     | 34.284     | 34.284     |   0.0 | 98.50
Neigh   | 0.081339   | 0.081339   | 0.081339   |   0.0 |  0.23
Comm    | 0.13578    | 0.13578    | 0.13578    |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26006    | 0.26006    | 0.26006    |   0.0 |  0.75
Other   |            | 0.04486    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8964 ave 8964 max 8964 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:  944170 ave 944170 max 944170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944170
Ave neighs/atom = 472.085
Neighbor list builds = 1
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 = 312.272177471406, Press = 22.7641947174772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6605.7694   -6605.7694   -6687.4354   -6687.4354    316.05586    316.05586    155141.32    155141.32   -776.01604   -776.01604 
    7000   -6606.4736   -6606.4736    -6687.347    -6687.347    312.98809    312.98809    154862.54    154862.54      345.511      345.511 
Loop time of 35.574 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.429 ns/day, 9.882 hours/ns, 28.110 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.712     | 34.712     | 34.712     |   0.0 | 97.58
Neigh   | 0.15078    | 0.15078    | 0.15078    |   0.0 |  0.42
Comm    | 0.2554     | 0.2554     | 0.2554     |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.44139    | 0.44139    | 0.44139    |   0.0 |  1.24
Other   |            | 0.01477    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8958 ave 8958 max 8958 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:  943602 ave 943602 max 943602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943602
Ave neighs/atom = 471.801
Neighbor list builds = 2
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 = 311.848393016127, Press = 7.69749390809028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6606.4736   -6606.4736    -6687.347    -6687.347    312.98809    312.98809    154862.54    154862.54      345.511      345.511 
    8000   -6605.7123   -6605.7123   -6684.6787   -6684.6787    305.60819    305.60819    154972.34    154972.34    50.671727    50.671727 
Loop time of 36.6397 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.042     | 36.042     | 36.042     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22862    | 0.22862    | 0.22862    |   0.0 |  0.62
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33334    | 0.33334    | 0.33334    |   0.0 |  0.91
Other   |            | 0.036      |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8982 ave 8982 max 8982 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:  944320 ave 944320 max 944320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944320
Ave neighs/atom = 472.16
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 = 312.984189370188, Press = 4.17842902792573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6605.7123   -6605.7123   -6684.6787   -6684.6787    305.60819    305.60819    154972.34    154972.34    50.671727    50.671727 
    9000   -6603.3484   -6603.3484   -6684.8532   -6684.8532    315.43203    315.43203    155083.22    155083.22   -297.64338   -297.64338 
Loop time of 36.6007 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.361 ns/day, 10.167 hours/ns, 27.322 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.926     | 35.926     | 35.926     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35682    | 0.35682    | 0.35682    |   0.0 |  0.97
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24211    | 0.24211    | 0.24211    |   0.0 |  0.66
Other   |            | 0.07547    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8959 ave 8959 max 8959 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:  944262 ave 944262 max 944262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944262
Ave neighs/atom = 472.131
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 = 312.646354626256, Press = 3.19421872136015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6603.3484   -6603.3484   -6684.8532   -6684.8532    315.43203    315.43203    155083.22    155083.22   -297.64338   -297.64338 
   10000   -6602.0435   -6602.0435   -6685.6986   -6685.6986    323.75374    323.75374    155002.88    155002.88   -72.379274   -72.379274 
Loop time of 38.3801 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.251 ns/day, 10.661 hours/ns, 26.055 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.909     | 37.909     | 37.909     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12793    | 0.12793    | 0.12793    |   0.0 |  0.33
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.32752    | 0.32752    | 0.32752    |   0.0 |  0.85
Other   |            | 0.01528    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8997 ave 8997 max 8997 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:  943224 ave 943224 max 943224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943224
Ave neighs/atom = 471.612
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 = 313.157045559392, Press = 5.571667107052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6602.0435   -6602.0435   -6685.6986   -6685.6986    323.75374    323.75374    155002.88    155002.88   -72.379274   -72.379274 
   11000    -6608.774    -6608.774   -6688.7421   -6688.7421    309.48496    309.48496    154575.36    154575.36    1309.4039    1309.4039 
Loop time of 36.9339 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.339 ns/day, 10.259 hours/ns, 27.075 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.273     | 36.273     | 36.273     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28351    | 0.28351    | 0.28351    |   0.0 |  0.77
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33269    | 0.33269    | 0.33269    |   0.0 |  0.90
Other   |            | 0.04515    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8958 ave 8958 max 8958 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:  943926 ave 943926 max 943926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943926
Ave neighs/atom = 471.963
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 = 313.20680898659, Press = 2.40380898904748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -6608.774    -6608.774   -6688.7421   -6688.7421    309.48496    309.48496    154575.36    154575.36    1309.4039    1309.4039 
   12000   -6609.3535   -6609.3535   -6690.5034   -6690.5034    314.05849    314.05849    155051.37    155051.37   -526.36107   -526.36107 
Loop time of 34.2582 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.522 ns/day, 9.516 hours/ns, 29.190 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.802     | 33.802     | 33.802     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14192    | 0.14192    | 0.14192    |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29902    | 0.29902    | 0.29902    |   0.0 |  0.87
Other   |            | 0.01559    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8976 ave 8976 max 8976 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:  946852 ave 946852 max 946852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946852
Ave neighs/atom = 473.426
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 = 313.280900474263, Press = 0.906061116267148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6609.3535   -6609.3535   -6690.5034   -6690.5034    314.05849    314.05849    155051.37    155051.37   -526.36107   -526.36107 
   13000   -6605.3153   -6605.3153   -6683.8101   -6683.8101    303.78265    303.78265    155034.62    155034.62   -70.066631   -70.066631 
Loop time of 36.6557 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.357 ns/day, 10.182 hours/ns, 27.281 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.063     | 36.063     | 36.063     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.29
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.44212    | 0.44212    | 0.44212    |   0.0 |  1.21
Other   |            | 0.04527    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8971 ave 8971 max 8971 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:  943822 ave 943822 max 943822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943822
Ave neighs/atom = 471.911
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 = 313.116845193535, Press = 2.67995578992855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6605.3153   -6605.3153   -6683.8101   -6683.8101    303.78265    303.78265    155034.62    155034.62   -70.066631   -70.066631 
   14000   -6606.0175   -6606.0175   -6684.5866   -6684.5866    304.07041    304.07041    155026.97    155026.97   -102.18774   -102.18774 
Loop time of 39.3574 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.195 ns/day, 10.933 hours/ns, 25.408 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.542     | 38.542     | 38.542     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20708    | 0.20708    | 0.20708    |   0.0 |  0.53
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.56225    | 0.56225    | 0.56225    |   0.0 |  1.43
Other   |            | 0.04582    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8986 ave 8986 max 8986 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:  943470 ave 943470 max 943470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943470
Ave neighs/atom = 471.735
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 = 313.271503657597, Press = 0.753743508387836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6606.0175   -6606.0175   -6684.5866   -6684.5866    304.07041    304.07041    155026.97    155026.97   -102.18774   -102.18774 
   15000   -6606.5917   -6606.5917   -6688.4224   -6688.4224    316.69317    316.69317    154982.94    154982.94   -159.43626   -159.43626 
Loop time of 36.75 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.351 ns/day, 10.208 hours/ns, 27.211 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.249     | 36.249     | 36.249     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14543    | 0.14543    | 0.14543    |   0.0 |  0.40
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.24035    | 0.24035    | 0.24035    |   0.0 |  0.65
Other   |            | 0.1154     |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8985 ave 8985 max 8985 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:  943574 ave 943574 max 943574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943574
Ave neighs/atom = 471.787
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 = 313.36486655754, Press = 1.89132075547752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6606.5917   -6606.5917   -6688.4224   -6688.4224    316.69317    316.69317    154982.94    154982.94   -159.43626   -159.43626 
   16000   -6605.4322   -6605.4322   -6687.0198   -6687.0198    315.75249    315.75249    154889.09    154889.09    263.28453    263.28453 
Loop time of 35.217 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.782 hours/ns, 28.395 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.49      | 34.49      | 34.49      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21005    | 0.21005    | 0.21005    |   0.0 |  0.60
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.41105    | 0.41105    | 0.41105    |   0.0 |  1.17
Other   |            | 0.1054     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8985 ave 8985 max 8985 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:  944294 ave 944294 max 944294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944294
Ave neighs/atom = 472.147
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 = 313.179251270083, Press = 1.93025071755626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6605.4322   -6605.4322   -6687.0198   -6687.0198    315.75249    315.75249    154889.09    154889.09    263.28453    263.28453 
   17000   -6607.1606   -6607.1606   -6687.0698   -6687.0698    309.25678    309.25678    154990.72    154990.72   -101.81227   -101.81227 
Loop time of 33.1363 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.205 hours/ns, 30.178 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.556     | 32.556     | 32.556     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20778    | 0.20778    | 0.20778    |   0.0 |  0.63
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.32585    | 0.32585    | 0.32585    |   0.0 |  0.98
Other   |            | 0.04623    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8973 ave 8973 max 8973 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:  944904 ave 944904 max 944904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944904
Ave neighs/atom = 472.452
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 = 313.229445784757, Press = 0.393544573406591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6607.1606   -6607.1606   -6687.0698   -6687.0698    309.25678    309.25678    154990.72    154990.72   -101.81227   -101.81227 
   18000   -6603.7289   -6603.7289   -6687.3704   -6687.3704    323.70119    323.70119    154975.58    154975.58   -21.696368   -21.696368 
Loop time of 30.7753 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.807 ns/day, 8.549 hours/ns, 32.494 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.347     | 30.347     | 30.347     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17529    | 0.17529    | 0.17529    |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17106    | 0.17106    | 0.17106    |   0.0 |  0.56
Other   |            | 0.08212    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8974 ave 8974 max 8974 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:  944202 ave 944202 max 944202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944202
Ave neighs/atom = 472.101
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 = 313.14011263815, Press = 1.09126947338926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6603.7289   -6603.7289   -6687.3704   -6687.3704    323.70119    323.70119    154975.58    154975.58   -21.696368   -21.696368 
   19000   -6606.6802   -6606.6802   -6685.6843   -6685.6843    305.75425    305.75425    154824.62    154824.62    554.09389    554.09389 
Loop time of 30.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.798 ns/day, 8.579 hours/ns, 32.379 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.303     | 30.303     | 30.303     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20519    | 0.20519    | 0.20519    |   0.0 |  0.66
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32071    | 0.32071    | 0.32071    |   0.0 |  1.04
Other   |            | 0.05536    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8968 ave 8968 max 8968 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:  944128 ave 944128 max 944128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944128
Ave neighs/atom = 472.064
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 = 312.998477601282, Press = 1.91953878701143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6606.6802   -6606.6802   -6685.6843   -6685.6843    305.75425    305.75425    154824.62    154824.62    554.09389    554.09389 
   20000   -6605.3049   -6605.3049   -6686.5999   -6686.5999    314.61982    314.61982    154960.46    154960.46    43.724845    43.724845 
Loop time of 30.8107 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.804 ns/day, 8.559 hours/ns, 32.456 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.151     | 30.151     | 30.151     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19776    | 0.19776    | 0.19776    |   0.0 |  0.64
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.39535    | 0.39535    | 0.39535    |   0.0 |  1.28
Other   |            | 0.06616    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8975 ave 8975 max 8975 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:  945000 ave 945000 max 945000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945000
Ave neighs/atom = 472.5
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 = 313.032212002052, Press = 0.529018862955379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6605.3049   -6605.3049   -6686.5999   -6686.5999    314.61982    314.61982    154960.46    154960.46    43.724845    43.724845 
   21000   -6608.5027   -6608.5027   -6689.4999   -6689.4999    313.46748    313.46748    154811.53    154811.53    397.98167    397.98167 
Loop time of 30.4301 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.839 ns/day, 8.453 hours/ns, 32.862 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.887     | 29.887     | 29.887     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15758    | 0.15758    | 0.15758    |   0.0 |  0.52
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33917    | 0.33917    | 0.33917    |   0.0 |  1.11
Other   |            | 0.04594    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8976 ave 8976 max 8976 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:  943744 ave 943744 max 943744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943744
Ave neighs/atom = 471.872
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 = 312.866811629659, Press = 1.09420132737864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6608.5027   -6608.5027   -6689.4999   -6689.4999    313.46748    313.46748    154811.53    154811.53    397.98167    397.98167 
   22000   -6605.9634   -6605.9634   -6685.3367   -6685.3367    307.18292    307.18292    155060.83    155060.83   -269.73343   -269.73343 
Loop time of 28.6939 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.011 ns/day, 7.971 hours/ns, 34.851 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.191     | 28.191     | 28.191     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17804    | 0.17804    | 0.17804    |   0.0 |  0.62
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26009    | 0.26009    | 0.26009    |   0.0 |  0.91
Other   |            | 0.06511    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8972 ave 8972 max 8972 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:  945130 ave 945130 max 945130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945130
Ave neighs/atom = 472.565
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 = 312.718056849612, Press = 0.709409176588434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6605.9634   -6605.9634   -6685.3367   -6685.3367    307.18292    307.18292    155060.83    155060.83   -269.73343   -269.73343 
   23000   -6604.2812   -6604.2812    -6684.281    -6684.281     309.6078     309.6078    154769.77    154769.77    865.87718    865.87718 
Loop time of 28.657 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.015 ns/day, 7.960 hours/ns, 34.895 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.095     | 28.095     | 28.095     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19589    | 0.19589    | 0.19589    |   0.0 |  0.68
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.33081    | 0.33081    | 0.33081    |   0.0 |  1.15
Other   |            | 0.03541    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8967 ave 8967 max 8967 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:  943030 ave 943030 max 943030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943030
Ave neighs/atom = 471.515
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 = 312.794939987526, Press = 1.49716056045742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6604.2812   -6604.2812    -6684.281    -6684.281     309.6078     309.6078    154769.77    154769.77    865.87718    865.87718 
   24000   -6606.1449   -6606.1449   -6686.9609   -6686.9609    312.76629    312.76629     154829.8     154829.8    509.55793    509.55793 
Loop time of 29.1948 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.959 ns/day, 8.110 hours/ns, 34.253 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.795     | 28.795     | 28.795     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085406   | 0.085406   | 0.085406   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25968    | 0.25968    | 0.25968    |   0.0 |  0.89
Other   |            | 0.05478    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8966 ave 8966 max 8966 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:  945500 ave 945500 max 945500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945500
Ave neighs/atom = 472.75
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 = 312.716058490689, Press = 0.238403874091408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6606.1449   -6606.1449   -6686.9609   -6686.9609    312.76629    312.76629     154829.8     154829.8    509.55793    509.55793 
   25000   -6607.0645   -6607.0645   -6687.5478   -6687.5478    311.47903    311.47903    154939.27    154939.27    47.823262    47.823262 
Loop time of 28.6595 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.015 ns/day, 7.961 hours/ns, 34.892 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.169     | 28.169     | 28.169     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10516    | 0.10516    | 0.10516    |   0.0 |  0.37
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31082    | 0.31082    | 0.31082    |   0.0 |  1.08
Other   |            | 0.07499    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8978 ave 8978 max 8978 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:  944978 ave 944978 max 944978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944978
Ave neighs/atom = 472.489
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 = 312.714336858917, Press = 0.601942054377723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6607.0645   -6607.0645   -6687.5478   -6687.5478    311.47903    311.47903    154939.27    154939.27    47.823262    47.823262 
   26000   -6601.8161   -6601.8161   -6684.7141   -6684.7141    320.82378    320.82378    155075.97    155075.97   -236.17416   -236.17416 
Loop time of 26.8584 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.217 ns/day, 7.461 hours/ns, 37.232 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.46      | 26.46      | 26.46      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094254   | 0.094254   | 0.094254   |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28955    | 0.28955    | 0.28955    |   0.0 |  1.08
Other   |            | 0.0149     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8974 ave 8974 max 8974 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:  944512 ave 944512 max 944512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944512
Ave neighs/atom = 472.256
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 = 312.817846170101, Press = 0.601932901342684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6601.8161   -6601.8161   -6684.7141   -6684.7141    320.82378    320.82378    155075.97    155075.97   -236.17416   -236.17416 
   27000   -6605.8027   -6605.8027   -6686.7213   -6686.7213    313.16331    313.16331    155110.21    155110.21   -524.32298   -524.32298 
Loop time of 27.2577 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.170 ns/day, 7.572 hours/ns, 36.687 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.736     | 26.736     | 26.736     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1756     | 0.1756     | 0.1756     |   0.0 |  0.64
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31055    | 0.31055    | 0.31055    |   0.0 |  1.14
Other   |            | 0.03533    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8959 ave 8959 max 8959 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:  943610 ave 943610 max 943610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943610
Ave neighs/atom = 471.805
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 = 312.964429066846, Press = 0.454598227238465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -6605.8027   -6605.8027   -6686.7213   -6686.7213    313.16331    313.16331    155110.21    155110.21   -524.32298   -524.32298 
   28000   -6603.4964   -6603.4964   -6685.4228   -6685.4228    317.06355    317.06355     154914.5     154914.5    263.01885    263.01885 
Loop time of 27.5158 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.140 ns/day, 7.643 hours/ns, 36.343 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.975     | 26.975     | 26.975     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13545    | 0.13545    | 0.13545    |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35033    | 0.35033    | 0.35033    |   0.0 |  1.27
Other   |            | 0.05515    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8954 ave 8954 max 8954 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:  943224 ave 943224 max 943224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943224
Ave neighs/atom = 471.612
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 = 313.055535814397, Press = 0.614530270690691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -6603.4964   -6603.4964   -6685.4228   -6685.4228    317.06355    317.06355     154914.5     154914.5    263.01885    263.01885 
   29000   -6608.3108   -6608.3108   -6688.5445   -6688.5445    310.51274    310.51274     155073.5     155073.5   -482.10002   -482.10002 
Loop time of 30.2253 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.859 ns/day, 8.396 hours/ns, 33.085 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.683     | 29.683     | 29.683     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16555    | 0.16555    | 0.16555    |   0.0 |  0.55
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.32169    | 0.32169    | 0.32169    |   0.0 |  1.06
Other   |            | 0.05512    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8962 ave 8962 max 8962 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:  944350 ave 944350 max 944350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944350
Ave neighs/atom = 472.175
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
154969.026213871

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0