# 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 4.427487522363663*${_u_distance}
variable latticeconst_converted equal 4.427487522363663*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.42748752236366
Lattice spacing in x,y,z = 4.42749 4.42749 4.42749
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000302076 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 86790.4695107517    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 86790.4695107517*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 86790.4695107517 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 16.313
  ghost atom cutoff = 16.313
  binsize = 8.1565, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.313
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1925.1394   -1925.1394   -2000.8867   -2000.8867       293.15       293.15     86790.47     86790.47    932.21105    932.21105 
    1000   -1838.9172   -1838.9172   -1918.2434   -1918.2434    307.00065    307.00065    90335.858    90335.858    139.24514    139.24514 
Loop time of 53.756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.607 ns/day, 14.932 hours/ns, 18.603 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.758     | 52.758     | 52.758     |   0.0 | 98.14
Neigh   | 0.64591    | 0.64591    | 0.64591    |   0.0 |  1.20
Comm    | 0.13232    | 0.13232    | 0.13232    |   0.0 |  0.25
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20603    | 0.20603    | 0.20603    |   0.0 |  0.38
Other   |            | 0.01389    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8660 ave 8660 max 8660 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:  789720 ave 789720 max 789720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789720
Ave neighs/atom = 394.86
Neighbor list builds = 11
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1838.9172   -1838.9172   -1918.2434   -1918.2434    307.00065    307.00065    90335.858    90335.858    139.24514    139.24514 
    2000   -1844.4185   -1844.4185   -1921.1924   -1921.1924    297.12271    297.12271    90203.688    90203.688    129.80192    129.80192 
Loop time of 53.3752 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.619 ns/day, 14.826 hours/ns, 18.735 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.078     | 52.078     | 52.078     |   0.0 | 97.57
Neigh   | 0.80523    | 0.80523    | 0.80523    |   0.0 |  1.51
Comm    | 0.13181    | 0.13181    | 0.13181    |   0.0 |  0.25
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.30648    | 0.30648    | 0.30648    |   0.0 |  0.57
Other   |            | 0.05388    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8721 ave 8721 max 8721 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:  792750 ave 792750 max 792750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792750
Ave neighs/atom = 396.375
Neighbor list builds = 13
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1844.4185   -1844.4185   -1921.1924   -1921.1924    297.12271    297.12271    90203.688    90203.688    129.80192    129.80192 
    3000   -1842.6937   -1842.6937   -1919.0424   -1919.0424    295.47726    295.47726    90486.584    90486.584    6.7301994    6.7301994 
Loop time of 50.878 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.698 ns/day, 14.133 hours/ns, 19.655 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.703     | 49.703     | 49.703     |   0.0 | 97.69
Neigh   | 0.71261    | 0.71261    | 0.71261    |   0.0 |  1.40
Comm    | 0.22217    | 0.22217    | 0.22217    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16656    | 0.16656    | 0.16656    |   0.0 |  0.33
Other   |            | 0.07405    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8684 ave 8684 max 8684 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:  789608 ave 789608 max 789608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789608
Ave neighs/atom = 394.804
Neighbor list builds = 12
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1842.6937   -1842.6937   -1919.0424   -1919.0424    295.47726    295.47726    90486.584    90486.584    6.7301994    6.7301994 
    4000   -1846.1145   -1846.1145   -1921.8619   -1921.8619    293.15002    293.15002    90465.134    90465.134   -36.097646   -36.097646 
Loop time of 50.1215 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.724 ns/day, 13.923 hours/ns, 19.952 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.036     | 49.036     | 49.036     |   0.0 | 97.83
Neigh   | 0.6523     | 0.6523     | 0.6523     |   0.0 |  1.30
Comm    | 0.0918     | 0.0918     | 0.0918     |   0.0 |  0.18
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.24723    | 0.24723    | 0.24723    |   0.0 |  0.49
Other   |            | 0.094      |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8705 ave 8705 max 8705 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:  789764 ave 789764 max 789764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789764
Ave neighs/atom = 394.882
Neighbor list builds = 12
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1846.1145   -1846.1145   -1921.8619   -1921.8619    293.15002    293.15002    90465.134    90465.134   -36.097646   -36.097646 
    5000   -1844.6587   -1844.6587   -1918.0718   -1918.0718    284.11606    284.11606    90585.201    90585.201   -73.825742   -73.825742 
Loop time of 49.2877 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.691 hours/ns, 20.289 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.159     | 48.159     | 48.159     |   0.0 | 97.71
Neigh   | 0.72545    | 0.72545    | 0.72545    |   0.0 |  1.47
Comm    | 0.1423     | 0.1423     | 0.1423     |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21684    | 0.21684    | 0.21684    |   0.0 |  0.44
Other   |            | 0.04385    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8687 ave 8687 max 8687 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:  788346 ave 788346 max 788346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788346
Ave neighs/atom = 394.173
Neighbor list builds = 13
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 = 288.10844348347, Press = 13.0928080304034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1844.6587   -1844.6587   -1918.0718   -1918.0718    284.11606    284.11606    90585.201    90585.201   -73.825742   -73.825742 
    6000   -1844.0339   -1844.0339   -1919.4055   -1919.4055    291.69569    291.69569    90715.729    90715.729   -138.28691   -138.28691 
Loop time of 49.9095 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.762     | 48.762     | 48.762     |   0.0 | 97.70
Neigh   | 0.69941    | 0.69941    | 0.69941    |   0.0 |  1.40
Comm    | 0.18429    | 0.18429    | 0.18429    |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22972    | 0.22972    | 0.22972    |   0.0 |  0.46
Other   |            | 0.03387    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8680 ave 8680 max 8680 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:  788442 ave 788442 max 788442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788442
Ave neighs/atom = 394.221
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.28962932422, Press = -2.83944841561936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1844.0339   -1844.0339   -1919.4055   -1919.4055    291.69569    291.69569    90715.729    90715.729   -138.28691   -138.28691 
    7000   -1844.4968   -1844.4968    -1920.793    -1920.793    295.27414    295.27414    90958.835    90958.835   -274.09583   -274.09583 
Loop time of 49.1354 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.758 ns/day, 13.649 hours/ns, 20.352 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.055     | 48.055     | 48.055     |   0.0 | 97.80
Neigh   | 0.66462    | 0.66462    | 0.66462    |   0.0 |  1.35
Comm    | 0.11251    | 0.11251    | 0.11251    |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26953    | 0.26953    | 0.26953    |   0.0 |  0.55
Other   |            | 0.03377    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8697 ave 8697 max 8697 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:  784654 ave 784654 max 784654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784654
Ave neighs/atom = 392.327
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.418393708494, Press = -7.28666034773943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1844.4968   -1844.4968    -1920.793    -1920.793    295.27414    295.27414    90958.835    90958.835   -274.09583   -274.09583 
    8000   -1846.5874   -1846.5874   -1921.8437   -1921.8437     291.2497     291.2497     90773.59     90773.59   -200.66503   -200.66503 
Loop time of 47.5685 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.816 ns/day, 13.213 hours/ns, 21.022 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.545     | 46.545     | 46.545     |   0.0 | 97.85
Neigh   | 0.70033    | 0.70033    | 0.70033    |   0.0 |  1.47
Comm    | 0.11225    | 0.11225    | 0.11225    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17704    | 0.17704    | 0.17704    |   0.0 |  0.37
Other   |            | 0.03372    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8689 ave 8689 max 8689 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:  785546 ave 785546 max 785546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785546
Ave neighs/atom = 392.773
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.081000060877, Press = -4.15950243292293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1846.5874   -1846.5874   -1921.8437   -1921.8437     291.2497     291.2497     90773.59     90773.59   -200.66503   -200.66503 
    9000   -1844.9558   -1844.9558   -1921.1496   -1921.1496    294.87799    294.87799    90521.948    90521.948   -39.807036   -39.807036 
Loop time of 48.7312 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.773 ns/day, 13.536 hours/ns, 20.521 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.586     | 47.586     | 47.586     |   0.0 | 97.65
Neigh   | 0.80726    | 0.80726    | 0.80726    |   0.0 |  1.66
Comm    | 0.14834    | 0.14834    | 0.14834    |   0.0 |  0.30
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.32
Other   |            | 0.03512    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8718 ave 8718 max 8718 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:  788274 ave 788274 max 788274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788274
Ave neighs/atom = 394.137
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.181680419868, Press = -4.50581502091931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1844.9558   -1844.9558   -1921.1496   -1921.1496    294.87799    294.87799    90521.948    90521.948   -39.807036   -39.807036 
   10000   -1843.6597   -1843.6597    -1920.862    -1920.862    298.78094    298.78094    90378.347    90378.347    40.391593    40.391593 
Loop time of 49.0829 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.760 ns/day, 13.634 hours/ns, 20.374 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.964     | 47.964     | 47.964     |   0.0 | 97.72
Neigh   | 0.68207    | 0.68207    | 0.68207    |   0.0 |  1.39
Comm    | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23029    | 0.23029    | 0.23029    |   0.0 |  0.47
Other   |            | 0.05394    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8706 ave 8706 max 8706 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:  789522 ave 789522 max 789522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789522
Ave neighs/atom = 394.761
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.431367633926, Press = -1.9083361628644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1843.6597   -1843.6597    -1920.862    -1920.862    298.78094    298.78094    90378.347    90378.347    40.391593    40.391593 
   11000   -1841.9462   -1841.9462   -1917.5808   -1917.5808    292.71374    292.71374    90606.284    90606.284   -54.585842   -54.585842 
Loop time of 48.2723 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.790 ns/day, 13.409 hours/ns, 20.716 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.222     | 47.222     | 47.222     |   0.0 | 97.82
Neigh   | 0.76183    | 0.76183    | 0.76183    |   0.0 |  1.58
Comm    | 0.092929   | 0.092929   | 0.092929   |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.1818     | 0.1818     | 0.1818     |   0.0 |  0.38
Other   |            | 0.01409    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8686 ave 8686 max 8686 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:  787324 ave 787324 max 787324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787324
Ave neighs/atom = 393.662
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.691301489195, Press = -1.92316568560318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1841.9462   -1841.9462   -1917.5808   -1917.5808    292.71374    292.71374    90606.284    90606.284   -54.585842   -54.585842 
   12000   -1843.4976   -1843.4976    -1918.522    -1918.522    290.35209    290.35209    90550.571    90550.571   -30.400459   -30.400459 
Loop time of 50.7882 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.701 ns/day, 14.108 hours/ns, 19.690 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.625     | 49.625     | 49.625     |   0.0 | 97.71
Neigh   | 0.6475     | 0.6475     | 0.6475     |   0.0 |  1.27
Comm    | 0.2121     | 0.2121     | 0.2121     |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2701     | 0.2701     | 0.2701     |   0.0 |  0.53
Other   |            | 0.03394    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8697 ave 8697 max 8697 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:  786544 ave 786544 max 786544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786544
Ave neighs/atom = 393.272
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.997653506849, Press = -2.54094108883378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1843.4976   -1843.4976    -1918.522    -1918.522    290.35209    290.35209    90550.571    90550.571   -30.400459   -30.400459 
   13000   -1844.8251   -1844.8251   -1919.8936   -1919.8936    290.52306    290.52306    90635.235    90635.235   -111.01404   -111.01404 
Loop time of 49.0032 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.763 ns/day, 13.612 hours/ns, 20.407 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.976     | 47.976     | 47.976     |   0.0 | 97.90
Neigh   | 0.73083    | 0.73083    | 0.73083    |   0.0 |  1.49
Comm    | 0.11203    | 0.11203    | 0.11203    |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11052    | 0.11052    | 0.11052    |   0.0 |  0.23
Other   |            | 0.07378    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8674 ave 8674 max 8674 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:  785516 ave 785516 max 785516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785516
Ave neighs/atom = 392.758
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.082655534275, Press = -4.38062549203838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1844.8251   -1844.8251   -1919.8936   -1919.8936    290.52306    290.52306    90635.235    90635.235   -111.01404   -111.01404 
   14000   -1844.7834   -1844.7834   -1920.7425   -1920.7425    293.96949    293.96949    90514.345    90514.345   -44.522015   -44.522015 
Loop time of 49.91 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.884     | 48.884     | 48.884     |   0.0 | 97.94
Neigh   | 0.66982    | 0.66982    | 0.66982    |   0.0 |  1.34
Comm    | 0.17198    | 0.17198    | 0.17198    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17022    | 0.17022    | 0.17022    |   0.0 |  0.34
Other   |            | 0.01369    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8682 ave 8682 max 8682 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:  781844 ave 781844 max 781844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 781844
Ave neighs/atom = 390.922
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.063024188016, Press = -4.56392920543538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1844.7834   -1844.7834   -1920.7425   -1920.7425    293.96949    293.96949    90514.345    90514.345   -44.522015   -44.522015 
   15000   -1840.9719   -1840.9719   -1915.3033   -1915.3033    287.67018    287.67018    90553.959    90553.959    6.0853245    6.0853245 
Loop time of 49.3362 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.751 ns/day, 13.705 hours/ns, 20.269 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.099     | 48.099     | 48.099     |   0.0 | 97.49
Neigh   | 0.76076    | 0.76076    | 0.76076    |   0.0 |  1.54
Comm    | 0.21255    | 0.21255    | 0.21255    |   0.0 |  0.43
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.2304     | 0.2304     | 0.2304     |   0.0 |  0.47
Other   |            | 0.03376    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8687 ave 8687 max 8687 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:  787852 ave 787852 max 787852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787852
Ave neighs/atom = 393.926
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.040619374254, Press = -1.14480705862247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1840.9719   -1840.9719   -1915.3033   -1915.3033    287.67018    287.67018    90553.959    90553.959    6.0853245    6.0853245 
   16000   -1846.1275   -1846.1275   -1921.7386   -1921.7386      292.623      292.623    90141.829    90141.829    138.81828    138.81828 
Loop time of 49.3481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.751 ns/day, 13.708 hours/ns, 20.264 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.154     | 48.154     | 48.154     |   0.0 | 97.58
Neigh   | 0.73745    | 0.73745    | 0.73745    |   0.0 |  1.49
Comm    | 0.092205   | 0.092205   | 0.092205   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31073    | 0.31073    | 0.31073    |   0.0 |  0.63
Other   |            | 0.05384    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8709 ave 8709 max 8709 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:  792552 ave 792552 max 792552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792552
Ave neighs/atom = 396.276
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16033382568, Press = -1.11165583727299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1846.1275   -1846.1275   -1921.7386   -1921.7386      292.623      292.623    90141.829    90141.829    138.81828    138.81828 
   17000   -1845.0229   -1845.0229   -1920.4056   -1920.4056    291.73861    291.73861    90242.906    90242.906    113.67619    113.67619 
Loop time of 46.2717 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.853 hours/ns, 21.611 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.09      | 45.09      | 45.09      |   0.0 | 97.45
Neigh   | 0.74472    | 0.74472    | 0.74472    |   0.0 |  1.61
Comm    | 0.13226    | 0.13226    | 0.13226    |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27042    | 0.27042    | 0.27042    |   0.0 |  0.58
Other   |            | 0.03381    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8713 ave 8713 max 8713 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:  790626 ave 790626 max 790626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790626
Ave neighs/atom = 395.313
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.117249289052, Press = -1.58298427686469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1845.0229   -1845.0229   -1920.4056   -1920.4056    291.73861    291.73861    90242.906    90242.906    113.67619    113.67619 
   18000   -1843.1725   -1843.1725   -1920.1075   -1920.1075    297.74628    297.74628    90130.429    90130.429    191.23476    191.23476 
Loop time of 45.1533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.913 ns/day, 12.543 hours/ns, 22.147 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.137     | 44.137     | 44.137     |   0.0 | 97.75
Neigh   | 0.71931    | 0.71931    | 0.71931    |   0.0 |  1.59
Comm    | 0.072042   | 0.072042   | 0.072042   |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21058    | 0.21058    | 0.21058    |   0.0 |  0.47
Other   |            | 0.01387    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8707 ave 8707 max 8707 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:  791940 ave 791940 max 791940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791940
Ave neighs/atom = 395.97
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.981231645152, Press = -0.237024370099441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1843.1725   -1843.1725   -1920.1075   -1920.1075    297.74628    297.74628    90130.429    90130.429    191.23476    191.23476 
   19000   -1846.0781   -1846.0781   -1922.0841   -1922.0841    294.15104    294.15104    89725.313    89725.313    369.90692    369.90692 
Loop time of 44.2041 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.146     | 43.146     | 43.146     |   0.0 | 97.61
Neigh   | 0.66092    | 0.66092    | 0.66092    |   0.0 |  1.50
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23106    | 0.23106    | 0.23106    |   0.0 |  0.52
Other   |            | 0.01369    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8713 ave 8713 max 8713 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:  798494 ave 798494 max 798494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798494
Ave neighs/atom = 399.247
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.846674353715, Press = 1.05093402851439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1846.0781   -1846.0781   -1922.0841   -1922.0841    294.15104    294.15104    89725.313    89725.313    369.90692    369.90692 
   20000     -1843.32     -1843.32   -1919.9502   -1919.9502    296.56673    296.56673     90304.09     90304.09    106.09551    106.09551 
Loop time of 45.4861 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.899 ns/day, 12.635 hours/ns, 21.985 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.414     | 44.414     | 44.414     |   0.0 | 97.64
Neigh   | 0.64488    | 0.64488    | 0.64488    |   0.0 |  1.42
Comm    | 0.16212    | 0.16212    | 0.16212    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19154    | 0.19154    | 0.19154    |   0.0 |  0.42
Other   |            | 0.0738     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8681 ave 8681 max 8681 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:  790516 ave 790516 max 790516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790516
Ave neighs/atom = 395.258
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.888002604798, Press = 0.0821892520451697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     -1843.32     -1843.32   -1919.9502   -1919.9502    296.56673    296.56673     90304.09     90304.09    106.09551    106.09551 
   21000   -1843.0706   -1843.0706   -1919.8512   -1919.8512    297.14895    297.14895    90458.165    90458.165    14.226148    14.226148 
Loop time of 45.0831 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.916 ns/day, 12.523 hours/ns, 22.181 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.061     | 44.061     | 44.061     |   0.0 | 97.73
Neigh   | 0.64639    | 0.64639    | 0.64639    |   0.0 |  1.43
Comm    | 0.17149    | 0.17149    | 0.17149    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1708     | 0.1708     | 0.1708     |   0.0 |  0.38
Other   |            | 0.0338     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8698 ave 8698 max 8698 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:  791178 ave 791178 max 791178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791178
Ave neighs/atom = 395.589
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956599476988, Press = 0.475960229770167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1843.0706   -1843.0706   -1919.8512   -1919.8512    297.14895    297.14895    90458.165    90458.165    14.226148    14.226148 
   22000   -1840.0323   -1840.0323   -1917.4733   -1917.4733    299.70451    299.70451    90686.033    90686.033   -63.282312   -63.282312 
Loop time of 44.0523 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.002     | 43.002     | 43.002     |   0.0 | 97.62
Neigh   | 0.72917    | 0.72917    | 0.72917    |   0.0 |  1.66
Comm    | 0.071799   | 0.071799   | 0.071799   |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19538    | 0.19538    | 0.19538    |   0.0 |  0.44
Other   |            | 0.05385    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8688 ave 8688 max 8688 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:  787916 ave 787916 max 787916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787916
Ave neighs/atom = 393.958
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.181424540631, Press = 0.254176647066178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1840.0323   -1840.0323   -1917.4733   -1917.4733    299.70451    299.70451    90686.033    90686.033   -63.282312   -63.282312 
   23000   -1845.1769   -1845.1769   -1919.5049   -1919.5049    287.65681    287.65681    90514.866    90514.866   -42.532329   -42.532329 
Loop time of 40.158 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.151 ns/day, 11.155 hours/ns, 24.902 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.274     | 39.274     | 39.274     |   0.0 | 97.80
Neigh   | 0.66762    | 0.66762    | 0.66762    |   0.0 |  1.66
Comm    | 0.071859   | 0.071859   | 0.071859   |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.1304     | 0.1304     | 0.1304     |   0.0 |  0.32
Other   |            | 0.01391    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8670 ave 8670 max 8670 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:  791244 ave 791244 max 791244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791244
Ave neighs/atom = 395.622
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.240803117175, Press = 0.853700439949164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1845.1769   -1845.1769   -1919.5049   -1919.5049    287.65681    287.65681    90514.866    90514.866   -42.532329   -42.532329 
   24000   -1844.7782   -1844.7782   -1919.0861   -1919.0861    287.57933    287.57933     90965.23     90965.23   -280.25933   -280.25933 
Loop time of 43.3602 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.993 ns/day, 12.045 hours/ns, 23.063 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    | 42.404     | 42.404     | 42.404     |   0.0 | 97.79
Neigh   | 0.62166    | 0.62166    | 0.62166    |   0.0 |  1.43
Comm    | 0.15138    | 0.15138    | 0.15138    |   0.0 |  0.35
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16995    | 0.16995    | 0.16995    |   0.0 |  0.39
Other   |            | 0.01361    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8703 ave 8703 max 8703 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:  788948 ave 788948 max 788948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788948
Ave neighs/atom = 394.474
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.296243611409, Press = 0.720930103725618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1844.7782   -1844.7782   -1919.0861   -1919.0861    287.57933    287.57933     90965.23     90965.23   -280.25933   -280.25933 
   25000   -1845.7659   -1845.7659   -1920.1315   -1920.1315    287.80262    287.80262    90937.808    90937.808   -272.79145   -272.79145 
Loop time of 43.6703 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.978 ns/day, 12.131 hours/ns, 22.899 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.529     | 42.529     | 42.529     |   0.0 | 97.39
Neigh   | 0.6674     | 0.6674     | 0.6674     |   0.0 |  1.53
Comm    | 0.16927    | 0.16927    | 0.16927    |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29066    | 0.29066    | 0.29066    |   0.0 |  0.67
Other   |            | 0.0138     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8686 ave 8686 max 8686 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:  785292 ave 785292 max 785292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785292
Ave neighs/atom = 392.646
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.23988153502, Press = 0.651301007809802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1845.7659   -1845.7659   -1920.1315   -1920.1315    287.80262    287.80262    90937.808    90937.808   -272.79145   -272.79145 
   26000   -1842.3888   -1842.3888   -1918.5245   -1918.5245    294.65316    294.65316    90938.008    90938.008   -234.73264   -234.73264 
Loop time of 43.3742 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.992 ns/day, 12.048 hours/ns, 23.055 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    | 42.303     | 42.303     | 42.303     |   0.0 | 97.53
Neigh   | 0.69453    | 0.69453    | 0.69453    |   0.0 |  1.60
Comm    | 0.11205    | 0.11205    | 0.11205    |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21099    | 0.21099    | 0.21099    |   0.0 |  0.49
Other   |            | 0.05379    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8670 ave 8670 max 8670 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:  784334 ave 784334 max 784334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784334
Ave neighs/atom = 392.167
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
90470.5538110015

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0