# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 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 = 0.000487804 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pb
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) = 7.385 | 7.385 | 7.385 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 43.6902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.978 ns/day, 12.136 hours/ns, 22.888 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.173     | 43.173     | 43.173     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07211    | 0.07211    | 0.07211    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40444    | 0.40444    | 0.40444    |   0.0 |  0.93
Other   |            | 0.04083    |            |       |  0.09

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) = 7.386 | 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 
    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 45.3826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.706     | 44.706     | 44.706     |   0.0 | 98.51
Neigh   | 0.045938   | 0.045938   | 0.045938   |   0.0 |  0.10
Comm    | 0.15363    | 0.15363    | 0.15363    |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41501    | 0.41501    | 0.41501    |   0.0 |  0.91
Other   |            | 0.06147    |            |       |  0.14

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) = 7.386 | 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 
    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 40.6434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.126 ns/day, 11.290 hours/ns, 24.604 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.075     | 40.075     | 40.075     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19347    | 0.19347    | 0.19347    |   0.0 |  0.48
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33424    | 0.33424    | 0.33424    |   0.0 |  0.82
Other   |            | 0.04091    |            |       |  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) = 7.386 | 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 
    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 42.1642 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.712 hours/ns, 23.717 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.526     | 41.526     | 41.526     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21294    | 0.21294    | 0.21294    |   0.0 |  0.51
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.38414    | 0.38414    | 0.38414    |   0.0 |  0.91
Other   |            | 0.041      |            |       |  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) = 7.386 | 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 
    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 41.0543 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.105 ns/day, 11.404 hours/ns, 24.358 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.626     | 40.626     | 40.626     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071934   | 0.071934   | 0.071934   |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29521    | 0.29521    | 0.29521    |   0.0 |  0.72
Other   |            | 0.06086    |            |       |  0.15

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 = 336.112392125166, Press = 74.5230863039667
next a
jump SELF top
variable a loop 2000
run 1000
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 
    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 41.1952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.097 ns/day, 11.443 hours/ns, 24.275 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.652     | 40.652     | 40.652     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092634   | 0.092634   | 0.092634   |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.38967    | 0.38967    | 0.38967    |   0.0 |  0.95
Other   |            | 0.06116    |            |       |  0.15

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 = -11.6808638077771
next a
jump SELF top
variable a loop 2000
run 1000
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 
    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 39.7105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.176 ns/day, 11.031 hours/ns, 25.182 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.166     | 39.166     | 39.166     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13292    | 0.13292    | 0.13292    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37099    | 0.37099    | 0.37099    |   0.0 |  0.93
Other   |            | 0.041      |            |       |  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 = 333.656062794494, Press = 9.35526855008518
next a
jump SELF top
variable a loop 2000
run 1000
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 
    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 39.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.183 ns/day, 10.993 hours/ns, 25.269 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.02      | 39.02      | 39.02      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11317    | 0.11317    | 0.11317    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4053     | 0.4053     | 0.4053     |   0.0 |  1.02
Other   |            | 0.03573    |            |       |  0.09

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 = 333.282375798289, Press = -6.47807866744595
next a
jump SELF top
variable a loop 2000
run 1000
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 
    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 38.8835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.801 hours/ns, 25.718 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.41      | 38.41      | 38.41      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11255    | 0.11255    | 0.11255    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33944    | 0.33944    | 0.33944    |   0.0 |  0.87
Other   |            | 0.02121    |            |       |  0.05

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 = 4.9454340920907
next a
jump SELF top
variable a loop 2000
run 1000
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 
    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 39.4636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.189 ns/day, 10.962 hours/ns, 25.340 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.935     | 38.935     | 38.935     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13435    | 0.13435    | 0.13435    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37291    | 0.37291    | 0.37291    |   0.0 |  0.94
Other   |            | 0.02095    |            |       |  0.05

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 = 333.070101593395, Press = -0.933485524560505
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 33.5012 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.306 hours/ns, 29.850 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.96      | 32.96      | 32.96      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092753   | 0.092753   | 0.092753   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42747    | 0.42747    | 0.42747    |   0.0 |  1.28
Other   |            | 0.02101    |            |       |  0.06

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 = 333.018295785991, Press = 1.47774180548281
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 33.4098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.586 ns/day, 9.280 hours/ns, 29.931 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.931     | 32.931     | 32.931     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11301    | 0.11301    | 0.11301    |   0.0 |  0.34
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.34446    | 0.34446    | 0.34446    |   0.0 |  1.03
Other   |            | 0.02136    |            |       |  0.06

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 = 333.032606115898, Press = -0.456697206887362
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 34.0864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.468 hours/ns, 29.337 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.71      | 33.71      | 33.71      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093301   | 0.093301   | 0.093301   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26123    | 0.26123    | 0.26123    |   0.0 |  0.77
Other   |            | 0.02142    |            |       |  0.06

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 = 333.060101481388, Press = 0.250075623792275
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 34.1994 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.526 ns/day, 9.500 hours/ns, 29.240 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.762     | 33.762     | 33.762     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092889   | 0.092889   | 0.092889   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30338    | 0.30338    | 0.30338    |   0.0 |  0.89
Other   |            | 0.0413     |            |       |  0.12

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 = 333.276507224796, Press = -0.316547791678188
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 31.0965 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.638 hours/ns, 32.158 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.742     | 30.742     | 30.742     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22051    | 0.22051    | 0.22051    |   0.0 |  0.71
Other   |            | 0.02114    |            |       |  0.07

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 = 333.140472460089, Press = 0.241500115970723
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 31.3455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.756 ns/day, 8.707 hours/ns, 31.902 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.848     | 30.848     | 30.848     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072974   | 0.072974   | 0.072974   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31042    | 0.31042    | 0.31042    |   0.0 |  0.99
Other   |            | 0.1137     |            |       |  0.36

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 = 333.132758961538, Press = -1.35696279731195
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 30.6166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.822 ns/day, 8.505 hours/ns, 32.662 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.304     | 30.304     | 30.304     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052887   | 0.052887   | 0.052887   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23864    | 0.23864    | 0.23864    |   0.0 |  0.78
Other   |            | 0.02099    |            |       |  0.07

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 = 333.07790756934, Press = 1.10482875664669
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 28.3962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.043 ns/day, 7.888 hours/ns, 35.216 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.12      | 28.12      | 28.12      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073489   | 0.073489   | 0.073489   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1609     | 0.1609     | 0.1609     |   0.0 |  0.57
Other   |            | 0.04142    |            |       |  0.15

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 = 333.011617726163, Press = -0.226121954657063
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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 29.0123 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.059 hours/ns, 34.468 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.658     | 28.658     | 28.658     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072859   | 0.072859   | 0.072859   |   0.0 |  0.25
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.23948    | 0.23948    | 0.23948    |   0.0 |  0.83
Other   |            | 0.04151    |            |       |  0.14

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 = 333.001201579545, Press = -0.576820254690968
next a
jump SELF top
variable a loop 2000
run 1000
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 
   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    339.54959    339.54959    122637.91    122637.91      277.345      277.345 
Loop time of 25.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.370 ns/day, 7.123 hours/ns, 39.000 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.345     | 25.345     | 25.345     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073821   | 0.073821   | 0.073821   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20113    | 0.20113    | 0.20113    |   0.0 |  0.78
Other   |            | 0.02133    |            |       |  0.08

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 = 333.05918275578, Press = 0.901162907106302
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -7711.7082   -7711.7082   -7887.2252   -7887.2252    339.54959    339.54959    122637.91    122637.91      277.345      277.345 
   21000    -7713.757    -7713.757    -7890.522    -7890.522    341.96393    341.96393    122749.13    122749.13   -194.47575   -194.47575 
Loop time of 28.7766 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.994 hours/ns, 34.750 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.399     | 28.399     | 28.399     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093887   | 0.093887   | 0.093887   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26199    | 0.26199    | 0.26199    |   0.0 |  0.91
Other   |            | 0.02152    |            |       |  0.07

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 = 332.959968298376, Press = -0.593659083727286
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000    -7713.757    -7713.757    -7890.522    -7890.522    341.96393    341.96393    122749.13    122749.13   -194.47575   -194.47575 
   22000    -7718.721    -7718.721   -7893.9784   -7893.9784    339.04748    339.04748    122695.45    122695.45   -150.83332   -150.83332 
Loop time of 28.6071 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.020 ns/day, 7.946 hours/ns, 34.956 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.221     | 28.221     | 28.221     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.40
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.22098    | 0.22098    | 0.22098    |   0.0 |  0.77
Other   |            | 0.05136    |            |       |  0.18

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
122679.997223323

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0