# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.223008 54.223008 54.223008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36726.979   -36726.979   -37030.082   -37030.082       293.15       293.15    159422.94    159422.94    2030.7489    2030.7489 
    1000   -36396.402   -36396.402   -36733.026   -36733.026    325.57019    325.57019    160494.11    160494.11    350.00147    350.00147 
Loop time of 205.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.172 hours/ns, 4.859 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.37     | 205.37     | 205.37     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05934    | 0.05934    | 0.05934    |   0.0 |  0.03
Output  | 5.22e-05   | 5.22e-05   | 5.22e-05   |   0.0 |  0.00
Modify  | 0.35021    | 0.35021    | 0.35021    |   0.0 |  0.17
Other   |            | 0.03373    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36396.402   -36396.402   -36733.026   -36733.026    325.57019    325.57019    160494.11    160494.11    350.00147    350.00147 
    2000   -36429.012   -36429.012   -36726.436   -36726.436    287.65729    287.65729    160489.22    160489.22    555.39784    555.39784 
Loop time of 206.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.227 hours/ns, 4.854 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.5      | 205.5      | 205.5      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054525   | 0.054525   | 0.054525   |   0.0 |  0.03
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.41129    | 0.41129    | 0.41129    |   0.0 |  0.20
Other   |            | 0.05364    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7676.00 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553564.0 ave      553564 max      553564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553564
Ave neighs/atom = 69.195500
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36429.012   -36429.012   -36726.436   -36726.436    287.65729    287.65729    160489.22    160489.22    555.39784    555.39784 
    3000   -36412.641   -36412.641   -36720.067   -36720.067    297.33175    297.33175    160564.58    160564.58    269.50922    269.50922 
Loop time of 207.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.575 hours/ns, 4.825 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.86     | 206.86     | 206.86     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054947   | 0.054947   | 0.054947   |   0.0 |  0.03
Output  | 7.21e-05   | 7.21e-05   | 7.21e-05   |   0.0 |  0.00
Modify  | 0.32388    | 0.32388    | 0.32388    |   0.0 |  0.16
Other   |            | 0.03306    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7803.00 ave        7803 max        7803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553594.0 ave      553594 max      553594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553594
Ave neighs/atom = 69.199250
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36412.641   -36412.641   -36720.067   -36720.067    297.33175    297.33175    160564.58    160564.58    269.50922    269.50922 
    4000   -36421.875   -36421.875   -36717.089   -36717.089    285.51982    285.51982     160602.9     160602.9   -177.50918   -177.50918 
Loop time of 208.292 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.415 ns/day, 57.859 hours/ns, 4.801 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.88     | 207.88     | 207.88     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055259   | 0.055259   | 0.055259   |   0.0 |  0.03
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.32532    | 0.32532    | 0.32532    |   0.0 |  0.16
Other   |            | 0.03327    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7700.00 ave        7700 max        7700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552978.0 ave      552978 max      552978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552978
Ave neighs/atom = 69.122250
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36421.875   -36421.875   -36717.089   -36717.089    285.51982    285.51982     160602.9     160602.9   -177.50918   -177.50918 
    5000   -36419.639   -36419.639   -36727.768   -36727.768    298.01066    298.01066    160621.54    160621.54    -346.0079    -346.0079 
Loop time of 204.716 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.866 hours/ns, 4.885 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.25     | 204.25     | 204.25     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05547    | 0.05547    | 0.05547    |   0.0 |  0.03
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.37606    | 0.37606    | 0.37606    |   0.0 |  0.18
Other   |            | 0.03359    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7761.00 ave        7761 max        7761 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552554.0 ave      552554 max      552554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552554
Ave neighs/atom = 69.069250
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 = 293.422924351785, Press = 202.650369267222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36419.639   -36419.639   -36727.768   -36727.768    298.01066    298.01066    160621.54    160621.54    -346.0079    -346.0079 
    6000   -36415.859   -36415.859   -36714.856   -36714.856     289.1795     289.1795    160664.79    160664.79   -569.62203   -569.62203 
Loop time of 202.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.351 hours/ns, 4.929 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.34     | 202.34     | 202.34     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055624   | 0.055624   | 0.055624   |   0.0 |  0.03
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.43533    | 0.43533    | 0.43533    |   0.0 |  0.21
Other   |            | 0.03356    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7739.00 ave        7739 max        7739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553304.0 ave      553304 max      553304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553304
Ave neighs/atom = 69.163000
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 = 292.677756080481, Press = 19.6324932465993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36415.859   -36415.859   -36714.856   -36714.856     289.1795     289.1795    160664.79    160664.79   -569.62203   -569.62203 
    7000   -36422.208   -36422.208   -36728.305   -36728.305    296.04654    296.04654    160679.85    160679.85   -572.86507   -572.86507 
Loop time of 201.669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.019 hours/ns, 4.959 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.21     | 201.21     | 201.21     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054392   | 0.054392   | 0.054392   |   0.0 |  0.03
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.36971    | 0.36971    | 0.36971    |   0.0 |  0.18
Other   |            | 0.03322    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7727.00 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552458.0 ave      552458 max      552458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552458
Ave neighs/atom = 69.057250
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 = 293.042281560278, Press = 11.5701104107053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36422.208   -36422.208   -36728.305   -36728.305    296.04654    296.04654    160679.85    160679.85   -572.86507   -572.86507 
    8000   -36413.379   -36413.379   -36721.064   -36721.064    297.58113    297.58113    160774.67    160774.67   -1175.6229   -1175.6229 
Loop time of 203.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.537 hours/ns, 4.913 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.07     | 203.07     | 203.07     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054595   | 0.054595   | 0.054595   |   0.0 |  0.03
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.37229    | 0.37229    | 0.37229    |   0.0 |  0.18
Other   |            | 0.03687    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7694.00 ave        7694 max        7694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553568.0 ave      553568 max      553568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553568
Ave neighs/atom = 69.196000
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 = 293.031195593791, Press = 5.23616467397477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36413.379   -36413.379   -36721.064   -36721.064    297.58113    297.58113    160774.67    160774.67   -1175.6229   -1175.6229 
    9000   -36422.064   -36422.064   -36727.397   -36727.397    295.30643    295.30643    160676.43    160676.43   -570.07555   -570.07555 
Loop time of 207.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.505 hours/ns, 4.831 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.56     | 206.56     | 206.56     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054571   | 0.054571   | 0.054571   |   0.0 |  0.03
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.37227    | 0.37227    | 0.37227    |   0.0 |  0.18
Other   |            | 0.03335    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7729.00 ave        7729 max        7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552636.0 ave      552636 max      552636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552636
Ave neighs/atom = 69.079500
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 = 293.079332598564, Press = 3.35785066563149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36422.064   -36422.064   -36727.397   -36727.397    295.30643    295.30643    160676.43    160676.43   -570.07555   -570.07555 
   10000    -36414.82    -36414.82   -36725.954   -36725.954    300.91755    300.91755    160632.36    160632.36   -208.48158   -208.48158 
Loop time of 202.719 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.311 hours/ns, 4.933 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.23     | 202.23     | 202.23     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07481    | 0.07481    | 0.07481    |   0.0 |  0.04
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.37892    | 0.37892    | 0.37892    |   0.0 |  0.19
Other   |            | 0.03337    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7727.00 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553122.0 ave      553122 max      553122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553122
Ave neighs/atom = 69.140250
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 = 293.137316660161, Press = 2.07168930383415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36414.82    -36414.82   -36725.954   -36725.954    300.91755    300.91755    160632.36    160632.36   -208.48158   -208.48158 
   11000   -36418.711   -36418.711   -36722.342   -36722.342    293.66106    293.66106     160592.6     160592.6   -87.544808   -87.544808 
Loop time of 204.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.745 hours/ns, 4.895 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.85     | 203.85     | 203.85     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0548     | 0.0548     | 0.0548     |   0.0 |  0.03
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.33361    | 0.33361    | 0.33361    |   0.0 |  0.16
Other   |            | 0.04398    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7676.00 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553566.0 ave      553566 max      553566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553566
Ave neighs/atom = 69.195750
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 = 293.206285543993, Press = 0.773243965500098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36418.711   -36418.711   -36722.342   -36722.342    293.66106    293.66106     160592.6     160592.6   -87.544808   -87.544808 
   12000   -36411.692   -36411.692   -36712.773   -36712.773    291.19484    291.19484    160584.21    160584.21    109.25698    109.25698 
Loop time of 203.245 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.457 hours/ns, 4.920 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.82     | 202.82     | 202.82     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056382   | 0.056382   | 0.056382   |   0.0 |  0.03
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.33491    | 0.33491    | 0.33491    |   0.0 |  0.16
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7751.00 ave        7751 max        7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553008.0 ave      553008 max      553008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553008
Ave neighs/atom = 69.126000
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 = 293.458932060913, Press = 1.24736634709401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36411.692   -36411.692   -36712.773   -36712.773    291.19484    291.19484    160584.21    160584.21    109.25698    109.25698 
   13000   -36419.052   -36419.052   -36725.801   -36725.801     296.6764     296.6764    160549.89    160549.89    265.03208    265.03208 
Loop time of 205.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.421 ns/day, 56.954 hours/ns, 4.877 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.61     | 204.61     | 204.61     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054246   | 0.054246   | 0.054246   |   0.0 |  0.03
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.33352    | 0.33352    | 0.33352    |   0.0 |  0.16
Other   |            | 0.03315    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7695.00 ave        7695 max        7695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552678.0 ave      552678 max      552678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552678
Ave neighs/atom = 69.084750
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 = 293.464020723941, Press = 0.972392497302726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36419.052   -36419.052   -36725.801   -36725.801     296.6764     296.6764    160549.89    160549.89    265.03208    265.03208 
   14000   -36410.587   -36410.587   -36720.049   -36720.049    299.29968    299.29968    160442.51    160442.51     976.3047     976.3047 
Loop time of 200.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.430 ns/day, 55.828 hours/ns, 4.976 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.55     | 200.55     | 200.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054162   | 0.054162   | 0.054162   |   0.0 |  0.03
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.33844    | 0.33844    | 0.33844    |   0.0 |  0.17
Other   |            | 0.033      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7748.00 ave        7748 max        7748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553392.0 ave      553392 max      553392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553392
Ave neighs/atom = 69.174000
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 = 293.555918196669, Press = 1.38084499605157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36410.587   -36410.587   -36720.049   -36720.049    299.29968    299.29968    160442.51    160442.51     976.3047     976.3047 
   15000   -36418.122   -36418.122   -36723.167   -36723.167     295.0279     295.0279    160431.67    160431.67    912.44634    912.44634 
Loop time of 203.914 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.643 hours/ns, 4.904 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.51     | 203.51     | 203.51     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054557   | 0.054557   | 0.054557   |   0.0 |  0.03
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.31429    | 0.31429    | 0.31429    |   0.0 |  0.15
Other   |            | 0.03314    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7686.00 ave        7686 max        7686 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553258.0 ave      553258 max      553258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553258
Ave neighs/atom = 69.157250
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 = 293.560812758919, Press = 1.72611237875227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36418.122   -36418.122   -36723.167   -36723.167     295.0279     295.0279    160431.67    160431.67    912.44634    912.44634 
   16000   -36417.143   -36417.143   -36721.286   -36721.286    294.15596    294.15596    160496.98    160496.98    522.95951    522.95951 
Loop time of 202.226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.174 hours/ns, 4.945 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.76     | 201.76     | 201.76     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054653   | 0.054653   | 0.054653   |   0.0 |  0.03
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.35372    | 0.35372    | 0.35372    |   0.0 |  0.17
Other   |            | 0.0535     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7774.00 ave        7774 max        7774 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553542.0 ave      553542 max      553542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553542
Ave neighs/atom = 69.192750
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 = 293.660912926562, Press = 1.58698804028253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36417.143   -36417.143   -36721.286   -36721.286    294.15596    294.15596    160496.98    160496.98    522.95951    522.95951 
   17000   -36414.397   -36414.397   -36719.811   -36719.811    295.38496    295.38496    160519.95    160519.95    405.27679    405.27679 
Loop time of 192.618 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.505 hours/ns, 5.192 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.18     | 192.18     | 192.18     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068035   | 0.068035   | 0.068035   |   0.0 |  0.04
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.33338    | 0.33338    | 0.33338    |   0.0 |  0.17
Other   |            | 0.03325    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7636.00 ave        7636 max        7636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553088.0 ave      553088 max      553088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553088
Ave neighs/atom = 69.136000
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 = 293.627567794888, Press = 1.44464578149548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36414.397   -36414.397   -36719.811   -36719.811    295.38496    295.38496    160519.95    160519.95    405.27679    405.27679 
   18000   -36418.145   -36418.145   -36726.029   -36726.029    297.77399    297.77399    160541.91    160541.91    322.36178    322.36178 
Loop time of 203.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.658 hours/ns, 4.903 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.44     | 203.44     | 203.44     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054032   | 0.054032   | 0.054032   |   0.0 |  0.03
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.43351    | 0.43351    | 0.43351    |   0.0 |  0.21
Other   |            | 0.03827    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7692.00 ave        7692 max        7692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553208.0 ave      553208 max      553208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553208
Ave neighs/atom = 69.151000
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 = 293.508355774563, Press = 1.43111221410493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36418.145   -36418.145   -36726.029   -36726.029    297.77399    297.77399    160541.91    160541.91    322.36178    322.36178 
   19000   -36423.198   -36423.198   -36718.206   -36718.206     285.3208     285.3208    160568.98    160568.98    30.430209    30.430209 
Loop time of 187.025 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.951 hours/ns, 5.347 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.62     | 186.62     | 186.62     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054521   | 0.054521   | 0.054521   |   0.0 |  0.03
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.31652    | 0.31652    | 0.31652    |   0.0 |  0.17
Other   |            | 0.03814    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7610.00 ave        7610 max        7610 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553556.0 ave      553556 max      553556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553556
Ave neighs/atom = 69.194500
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 = 293.479660881645, Press = 1.30580858459291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36423.198   -36423.198   -36718.206   -36718.206     285.3208     285.3208    160568.98    160568.98    30.430209    30.430209 
   20000   -36422.387   -36422.387   -36722.347   -36722.347    290.11109    290.11109    160560.77    160560.77    110.36288    110.36288 
Loop time of 186.706 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.863 hours/ns, 5.356 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.26     | 186.26     | 186.26     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05445    | 0.05445    | 0.05445    |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.35314    | 0.35314    | 0.35314    |   0.0 |  0.19
Other   |            | 0.03619    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7670.00 ave        7670 max        7670 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552568.0 ave      552568 max      552568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552568
Ave neighs/atom = 69.071000
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 = 293.412896019007, Press = 0.897642371179373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36422.387   -36422.387   -36722.347   -36722.347    290.11109    290.11109    160560.77    160560.77    110.36288    110.36288 
   21000   -36419.099   -36419.099   -36722.093   -36722.093    293.04381    293.04381    160570.53    160570.53    140.91395    140.91395 
Loop time of 184.513 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.254 hours/ns, 5.420 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.08     | 184.08     | 184.08     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05432    | 0.05432    | 0.05432    |   0.0 |  0.03
Output  | 6.83e-05   | 6.83e-05   | 6.83e-05   |   0.0 |  0.00
Modify  | 0.34127    | 0.34127    | 0.34127    |   0.0 |  0.18
Other   |            | 0.03456    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7676.00 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553256.0 ave      553256 max      553256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553256
Ave neighs/atom = 69.157000
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 = 293.478268269396, Press = 1.2118889774245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36419.099   -36419.099   -36722.093   -36722.093    293.04381    293.04381    160570.53    160570.53    140.91395    140.91395 
   22000   -36412.146   -36412.146   -36717.789   -36717.789    295.60704    295.60704    160662.65    160662.65   -458.68588   -458.68588 
Loop time of 185.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.560 hours/ns, 5.387 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.16     | 185.16     | 185.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079098   | 0.079098   | 0.079098   |   0.0 |  0.04
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.34121    | 0.34121    | 0.34121    |   0.0 |  0.18
Other   |            | 0.0331     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7674.00 ave        7674 max        7674 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553014.0 ave      553014 max      553014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553014
Ave neighs/atom = 69.126750
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 = 293.500551044344, Press = 0.442634540841189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36412.146   -36412.146   -36717.789   -36717.789    295.60704    295.60704    160662.65    160662.65   -458.68588   -458.68588 
   23000   -36418.161   -36418.161   -36723.518   -36723.518    295.32985    295.32985    160729.28    160729.28   -918.04902   -918.04902 
Loop time of 174.369 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.496 ns/day, 48.436 hours/ns, 5.735 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.97     | 173.97     | 173.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054037   | 0.054037   | 0.054037   |   0.0 |  0.03
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.30949    | 0.30949    | 0.30949    |   0.0 |  0.18
Other   |            | 0.03276    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7666.00 ave        7666 max        7666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552182.0 ave      552182 max      552182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552182
Ave neighs/atom = 69.022750
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 = 293.523890455827, Press = -0.182879913113582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36418.161   -36418.161   -36723.518   -36723.518    295.32985    295.32985    160729.28    160729.28   -918.04902   -918.04902 
   24000   -36418.679   -36418.679   -36722.153   -36722.153    293.50877    293.50877    160704.49    160704.49   -800.62673   -800.62673 
Loop time of 172.711 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 47.975 hours/ns, 5.790 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.31     | 172.31     | 172.31     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053617   | 0.053617   | 0.053617   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.31044    | 0.31044    | 0.31044    |   0.0 |  0.18
Other   |            | 0.03301    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7645.00 ave        7645 max        7645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552964.0 ave      552964 max      552964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552964
Ave neighs/atom = 69.120500
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 = 293.501444020418, Press = -0.274834961635903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36418.679   -36418.679   -36722.153   -36722.153    293.50877    293.50877    160704.49    160704.49   -800.62673   -800.62673 
   25000   -36429.494   -36429.494   -36724.288   -36724.288    285.11372    285.11372    160605.03    160605.03   -225.18954   -225.18954 
Loop time of 172.011 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.781 hours/ns, 5.814 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.61     | 171.61     | 171.61     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053019   | 0.053019   | 0.053019   |   0.0 |  0.03
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.31129    | 0.31129    | 0.31129    |   0.0 |  0.18
Other   |            | 0.0327     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7653.00 ave        7653 max        7653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552484.0 ave      552484 max      552484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552484
Ave neighs/atom = 69.060500
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 = 293.456704765189, Press = -0.167084398953939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36429.494   -36429.494   -36724.288   -36724.288    285.11372    285.11372    160605.03    160605.03   -225.18954   -225.18954 
   26000   -36417.473   -36417.473   -36725.537   -36725.537    297.94841    297.94841    160567.65    160567.65    99.231907    99.231907 
Loop time of 173.054 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.499 ns/day, 48.071 hours/ns, 5.779 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.65     | 172.65     | 172.65     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05437    | 0.05437    | 0.05437    |   0.0 |  0.03
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.31094    | 0.31094    | 0.31094    |   0.0 |  0.18
Other   |            | 0.03658    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7587.00 ave        7587 max        7587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553358.0 ave      553358 max      553358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553358
Ave neighs/atom = 69.169750
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 = 293.396137025094, Press = -0.0725033881296089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36417.473   -36417.473   -36725.537   -36725.537    297.94841    297.94841    160567.65    160567.65    99.231907    99.231907 
   27000    -36426.43    -36426.43   -36726.932   -36726.932    290.63487    290.63487    160539.59    160539.59    259.49598    259.49598 
Loop time of 171.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.707 hours/ns, 5.823 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.35     | 171.35     | 171.35     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053793   | 0.053793   | 0.053793   |   0.0 |  0.03
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.31059    | 0.31059    | 0.31059    |   0.0 |  0.18
Other   |            | 0.03288    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7711.00 ave        7711 max        7711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553348.0 ave      553348 max      553348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553348
Ave neighs/atom = 69.168500
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 = 293.318858213706, Press = 0.435247633372127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -36426.43    -36426.43   -36726.932   -36726.932    290.63487    290.63487    160539.59    160539.59    259.49598    259.49598 
   28000   -36419.422   -36419.422   -36719.702   -36719.702    290.41938    290.41938    160600.79    160600.79   -139.27238   -139.27238 
Loop time of 166.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.240 hours/ns, 6.007 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.08     | 166.08     | 166.08     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052451   | 0.052451   | 0.052451   |   0.0 |  0.03
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.30513    | 0.30513    | 0.30513    |   0.0 |  0.18
Other   |            | 0.03205    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7655.00 ave        7655 max        7655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      553488.0 ave      553488 max      553488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553488
Ave neighs/atom = 69.186000
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 = 293.291137169731, Press = 0.296286373188841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36419.422   -36419.422   -36719.702   -36719.702    290.41938    290.41938    160600.79    160600.79   -139.27238   -139.27238 
   29000   -36407.531   -36407.531   -36717.222   -36717.222    299.52179    299.52179    160606.29    160606.29   -80.348212   -80.348212 
Loop time of 167.051 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.403 hours/ns, 5.986 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.66     | 166.66     | 166.66     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053073   | 0.053073   | 0.053073   |   0.0 |  0.03
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.30455    | 0.30455    | 0.30455    |   0.0 |  0.18
Other   |            | 0.03238    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7747.00 ave        7747 max        7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552858.0 ave      552858 max      552858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552858
Ave neighs/atom = 69.107250
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
160582.881172305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0