# 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 4.939586490392685*${_u_distance}
variable latticeconst_converted equal 4.939586490392685*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93958649039268
Lattice spacing in x,y,z = 4.93959 4.93959 4.93959
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000540972 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004
pair_coeff * * Pb 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120523.513164844    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120523.513164844*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120523.513164844 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.1546
  ghost atom cutoff = 12.1546
  binsize = 6.0773, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1546
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7895.3767   -7895.3767   -8067.5857   -8067.5857       333.15       333.15    120523.51    120523.51    1526.1691    1526.1691 
    1000   -7700.6616   -7700.6616   -7873.4258   -7873.4258    334.22411    334.22411    122887.53    122887.53   -130.37129   -130.37129 
Loop time of 17.8549 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.839 ns/day, 4.960 hours/ns, 56.007 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    | 17.64      | 17.64      | 17.64      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047655   | 0.047655   | 0.047655   |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.14912    | 0.14912    | 0.14912    |   0.0 |  0.84
Other   |            | 0.01807    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7700.6616   -7700.6616   -7873.4258   -7873.4258    334.22411    334.22411    122887.53    122887.53   -130.37129   -130.37129 
    2000   -7730.5488   -7730.5488   -7896.2097   -7896.2097    320.48211    320.48211    122656.72    122656.72   -205.89946   -205.89946 
Loop time of 17.0188 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.077 ns/day, 4.727 hours/ns, 58.758 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.791     | 16.791     | 16.791     |   0.0 | 98.66
Neigh   | 0.025825   | 0.025825   | 0.025825   |   0.0 |  0.15
Comm    | 0.046157   | 0.046157   | 0.046157   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.13869    | 0.13869    | 0.13869    |   0.0 |  0.81
Other   |            | 0.01665    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8222 ave 8222 max 8222 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:  940364 ave 940364 max 940364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940364
Ave neighs/atom = 235.091
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7730.5488   -7730.5488   -7896.2097   -7896.2097    320.48211    320.48211    122656.72    122656.72   -205.89946   -205.89946 
    3000   -7715.5063   -7715.5063   -7887.0533   -7887.0533    331.86933    331.86933    122591.86    122591.86    403.63182    403.63182 
Loop time of 16.3904 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.271 ns/day, 4.553 hours/ns, 61.011 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.195     | 16.195     | 16.195     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043521   | 0.043521   | 0.043521   |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.13583    | 0.13583    | 0.13583    |   0.0 |  0.83
Other   |            | 0.01611    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  939628 ave 939628 max 939628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939628
Ave neighs/atom = 234.907
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7715.5063   -7715.5063   -7887.0533   -7887.0533    331.86933    331.86933    122591.86    122591.86    403.63182    403.63182 
    4000   -7714.9855   -7714.9855   -7892.4332   -7892.4332    343.28473    343.28473    122624.63    122624.63    159.33641    159.33641 
Loop time of 15.5584 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.553 ns/day, 4.322 hours/ns, 64.274 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.37      | 15.37      | 15.37      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041856   | 0.041856   | 0.041856   |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.13161    | 0.13161    | 0.13161    |   0.0 |  0.85
Other   |            | 0.01514    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8249 ave 8249 max 8249 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:  940186 ave 940186 max 940186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940186
Ave neighs/atom = 235.047
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7714.9855   -7714.9855   -7892.4332   -7892.4332    343.28473    343.28473    122624.63    122624.63    159.33641    159.33641 
    5000   -7715.1687   -7715.1687   -7889.1345   -7889.1345    336.54873    336.54873    122789.14    122789.14   -302.18047   -302.18047 
Loop time of 16.0195 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.393 ns/day, 4.450 hours/ns, 62.424 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    | 15.827     | 15.827     | 15.827     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042713   | 0.042713   | 0.042713   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.84
Other   |            | 0.01572    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8216 ave 8216 max 8216 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:  939658 ave 939658 max 939658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939658
Ave neighs/atom = 234.915
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 = 336.112392125192, Press = 74.5230863052847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7715.1687   -7715.1687   -7889.1345   -7889.1345    336.54873    336.54873    122789.14    122789.14   -302.18047   -302.18047 
    6000   -7723.6434   -7723.6434   -7891.5622   -7891.5622     324.8504     324.8504    122473.53    122473.53    607.65705    607.65705 
Loop time of 14.9618 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.775 ns/day, 4.156 hours/ns, 66.837 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.774     | 14.774     | 14.774     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040956   | 0.040956   | 0.040956   |   0.0 |  0.27
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13245    | 0.13245    | 0.13245    |   0.0 |  0.89
Other   |            | 0.01465    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8222 ave 8222 max 8222 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:  938252 ave 938252 max 938252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938252
Ave neighs/atom = 234.563
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.455847815395, Press = -11.6808638076572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7723.6434   -7723.6434   -7891.5622   -7891.5622     324.8504     324.8504    122473.53    122473.53    607.65705    607.65705 
    7000   -7718.8588   -7718.8588   -7890.8441   -7890.8441    332.71723    332.71723    122800.15    122800.15   -438.30618   -438.30618 
Loop time of 16.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.201 ns/day, 4.614 hours/ns, 60.197 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.411     | 16.411     | 16.411     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043509   | 0.043509   | 0.043509   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1412     | 0.1412     | 0.1412     |   0.0 |  0.85
Other   |            | 0.01615    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8207 ave 8207 max 8207 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:  941260 ave 941260 max 941260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941260
Ave neighs/atom = 235.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.656062794492, Press = 9.35526854999275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7718.8588   -7718.8588   -7890.8441   -7890.8441    332.71723    332.71723    122800.15    122800.15   -438.30618   -438.30618 
    8000   -7718.2497   -7718.2497    -7890.752    -7890.752    333.71747    333.71747    122623.98    122623.98     159.0178     159.0178 
Loop time of 16.0595 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.380 ns/day, 4.461 hours/ns, 62.269 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.862     | 15.862     | 15.862     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042777   | 0.042777   | 0.042777   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13875    | 0.13875    | 0.13875    |   0.0 |  0.86
Other   |            | 0.01568    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8203 ave 8203 max 8203 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:  938534 ave 938534 max 938534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938534
Ave neighs/atom = 234.633
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.282375798287, Press = -6.47807866756664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7718.2497   -7718.2497    -7890.752    -7890.752    333.71747    333.71747    122623.98    122623.98     159.0178     159.0178 
    9000   -7720.7075   -7720.7075   -7892.9024   -7892.9024    333.12271    333.12271    122669.73    122669.73   -70.238231   -70.238231 
Loop time of 15.6949 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.505 ns/day, 4.360 hours/ns, 63.715 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.502     | 15.502     | 15.502     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041755   | 0.041755   | 0.041755   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13574    | 0.13574    | 0.13574    |   0.0 |  0.86
Other   |            | 0.01515    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8220 ave 8220 max 8220 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:  939764 ave 939764 max 939764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939764
Ave neighs/atom = 234.941
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193733546662, Press = 4.94543409222564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7720.7075   -7720.7075   -7892.9024   -7892.9024    333.12271    333.12271    122669.73    122669.73   -70.238231   -70.238231 
   10000   -7714.9214   -7714.9214   -7887.8903   -7887.8903    334.62018    334.62018    122628.78    122628.78    243.12191    243.12191 
Loop time of 14.9244 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.789 ns/day, 4.146 hours/ns, 67.004 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.736     | 14.736     | 14.736     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040457   | 0.040457   | 0.040457   |   0.0 |  0.27
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.89
Other   |            | 0.01446    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8215 ave 8215 max 8215 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:  939476 ave 939476 max 939476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939476
Ave neighs/atom = 234.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.070101593425, Press = -0.933485524648263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7714.9214   -7714.9214   -7887.8903   -7887.8903    334.62018    334.62018    122628.78    122628.78    243.12191    243.12191 
   11000   -7719.9002   -7719.9002   -7887.7677   -7887.7677    324.75096    324.75096    122828.04    122828.04   -456.20471   -456.20471 
Loop time of 15.4911 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.577 ns/day, 4.303 hours/ns, 64.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.301     | 15.301     | 15.301     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041206   | 0.041206   | 0.041206   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.87
Other   |            | 0.01473    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8223 ave 8223 max 8223 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:  939850 ave 939850 max 939850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939850
Ave neighs/atom = 234.963
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 = 333.018295786008, Press = 1.47774180547718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7719.9002   -7719.9002   -7887.7677   -7887.7677    324.75096    324.75096    122828.04    122828.04   -456.20471   -456.20471 
   12000   -7718.5241   -7718.5241   -7890.5959   -7890.5959    332.88461    332.88461    122595.98    122595.98    269.47867    269.47867 
Loop time of 14.9393 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.783 ns/day, 4.150 hours/ns, 66.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.753     | 14.753     | 14.753     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03993    | 0.03993    | 0.03993    |   0.0 |  0.27
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.132      | 0.132      | 0.132      |   0.0 |  0.88
Other   |            | 0.01427    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  938068 ave 938068 max 938068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938068
Ave neighs/atom = 234.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.032606115891, Press = -0.456697206874622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7718.5241   -7718.5241   -7890.5959   -7890.5959    332.88461    332.88461    122595.98    122595.98    269.47867    269.47867 
   13000   -7713.2722   -7713.2722    -7888.028    -7888.028    338.07683    338.07683    122780.94    122780.94   -242.83653   -242.83653 
Loop time of 14.8109 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.834 ns/day, 4.114 hours/ns, 67.518 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.627     | 14.627     | 14.627     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039743   | 0.039743   | 0.039743   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13047    | 0.13047    | 0.13047    |   0.0 |  0.88
Other   |            | 0.014      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8221 ave 8221 max 8221 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:  940194 ave 940194 max 940194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940194
Ave neighs/atom = 235.048
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.060101481384, Press = 0.250075623887194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7713.2722   -7713.2722    -7888.028    -7888.028    338.07683    338.07683    122780.94    122780.94   -242.83653   -242.83653 
   14000   -7717.1552   -7717.1552   -7889.6112   -7889.6112     333.6278     333.6278    122608.04    122608.04    266.48064    266.48064 
Loop time of 14.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.000 ns/day, 4.000 hours/ns, 69.449 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.218     | 14.218     | 14.218     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039315   | 0.039315   | 0.039315   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12838    | 0.12838    | 0.12838    |   0.0 |  0.89
Other   |            | 0.0137     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8222 ave 8222 max 8222 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:  938686 ave 938686 max 938686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938686
Ave neighs/atom = 234.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.276507224812, Press = -0.316547791823158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7717.1552   -7717.1552   -7889.6112   -7889.6112     333.6278     333.6278    122608.04    122608.04    266.48064    266.48064 
   15000   -7714.3178   -7714.3178   -7886.9731   -7886.9731    334.01333    334.01333    122729.04    122729.04   -50.392171   -50.392171 
Loop time of 14.5033 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.957 ns/day, 4.029 hours/ns, 68.950 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.321     | 14.321     | 14.321     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039396   | 0.039396   | 0.039396   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12904    | 0.12904    | 0.12904    |   0.0 |  0.89
Other   |            | 0.01376    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8232 ave 8232 max 8232 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:  939880 ave 939880 max 939880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939880
Ave neighs/atom = 234.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140472459993, Press = 0.241500117129884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7714.3178   -7714.3178   -7886.9731   -7886.9731    334.01333    334.01333    122729.04    122729.04   -50.392171   -50.392171 
   16000   -7715.6446   -7715.6446   -7890.9842   -7890.9842    339.20632    339.20632    122626.95    122626.95    187.86692    187.86692 
Loop time of 14.4767 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.968 ns/day, 4.021 hours/ns, 69.077 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.295     | 14.295     | 14.295     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039124   | 0.039124   | 0.039124   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12879    | 0.12879    | 0.12879    |   0.0 |  0.89
Other   |            | 0.01368    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8211 ave 8211 max 8211 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:  939192 ave 939192 max 939192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939192
Ave neighs/atom = 234.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.132758960501, Press = -1.35696279846488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7715.6446   -7715.6446   -7890.9842   -7890.9842    339.20632    339.20632    122626.95    122626.95    187.86692    187.86692 
   17000    -7718.871    -7718.871   -7891.8394   -7891.8394    334.61911    334.61911    122784.21    122784.21   -401.13896   -401.13896 
Loop time of 14.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.933 ns/day, 4.045 hours/ns, 68.667 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.381     | 14.381     | 14.381     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039206   | 0.039206   | 0.039206   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12917    | 0.12917    | 0.12917    |   0.0 |  0.89
Other   |            | 0.01369    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8209 ave 8209 max 8209 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:  939728 ave 939728 max 939728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939728
Ave neighs/atom = 234.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.077907566562, Press = 1.10482875423841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -7718.871    -7718.871   -7891.8394   -7891.8394    334.61911    334.61911    122784.21    122784.21   -401.13896   -401.13896 
   18000   -7715.8847   -7715.8847   -7887.6644   -7887.6644    332.31952    332.31952    122486.31    122486.31    742.32841    742.32841 
Loop time of 14.5323 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.945 ns/day, 4.037 hours/ns, 68.812 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.349     | 14.349     | 14.349     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039431   | 0.039431   | 0.039431   |   0.0 |  0.27
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.12975    | 0.12975    | 0.12975    |   0.0 |  0.89
Other   |            | 0.01388    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8231 ave 8231 max 8231 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:  938390 ave 938390 max 938390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938390
Ave neighs/atom = 234.597
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.01161772145, Press = -0.226121947916181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7715.8847   -7715.8847   -7887.6644   -7887.6644    332.31952    332.31952    122486.31    122486.31    742.32841    742.32841 
   19000   -7716.8197   -7716.8197   -7892.3607   -7892.3607     339.5959     339.5959    122835.62    122835.62   -573.02239   -573.02239 
Loop time of 14.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.862 ns/day, 4.094 hours/ns, 67.847 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.554     | 14.554     | 14.554     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039944   | 0.039944   | 0.039944   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.89
Other   |            | 0.01409    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 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:  941116 ave 941116 max 941116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941116
Ave neighs/atom = 235.279
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.001201565679, Press = -0.576820302341934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7716.8197   -7716.8197   -7892.3607   -7892.3607     339.5959     339.5959    122835.62    122835.62   -573.02239   -573.02239 
   20000   -7711.7082   -7711.7082   -7887.2252   -7887.2252     339.5496     339.5496    122637.91    122637.91      277.345      277.345 
Loop time of 14.1716 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.097 ns/day, 3.937 hours/ns, 70.564 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.99      | 13.99      | 13.99      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039246   | 0.039246   | 0.039246   |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.91
Other   |            | 0.01377    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 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:  938352 ave 938352 max 938352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938352
Ave neighs/atom = 234.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.059182877349, Press = 0.901163315655878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7711.7082   -7711.7082   -7887.2252   -7887.2252     339.5496     339.5496    122637.91    122637.91      277.345      277.345 
   21000    -7713.757    -7713.757    -7890.522    -7890.522     341.9639     341.9639    122749.13    122749.13   -194.47599   -194.47599 
Loop time of 14.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.993 ns/day, 4.005 hours/ns, 69.363 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.235     | 14.235     | 14.235     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039435   | 0.039435   | 0.039435   |   0.0 |  0.27
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.12906    | 0.12906    | 0.12906    |   0.0 |  0.90
Other   |            | 0.0138     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 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:  939982 ave 939982 max 939982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939982
Ave neighs/atom = 234.995
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 = 332.959968925736, Press = -0.593661047065548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -7713.757    -7713.757    -7890.522    -7890.522     341.9639     341.9639    122749.13    122749.13   -194.47599   -194.47599 
   22000    -7718.721    -7718.721   -7893.9784   -7893.9784    339.04744    339.04744    122695.45    122695.45   -150.83341   -150.83341 
Loop time of 14.2914 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.972 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.11      | 14.11      | 14.11      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03921    | 0.03921    | 0.03921    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1285     | 0.1285     | 0.1285     |   0.0 |  0.90
Other   |            | 0.01363    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8216 ave 8216 max 8216 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:  938754 ave 938754 max 938754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938754
Ave neighs/atom = 234.689
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
122679.997226346

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0