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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.143477164208889*${_u_distance}
variable latticeconst_converted equal 5.143477164208889*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.14347716420889
Lattice spacing in x,y,z = 5.14348 5.14348 5.14348
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000483036 secs

variable mass_converted equal 173.04*${_u_mass}
variable mass_converted equal 173.04*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Yb
mass          1 ${mass_converted}
mass          1 173.04

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136072.526342787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136072.526342787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136072.526342787 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4170.0283   -4170.0283   -4342.2373   -4342.2373       333.15       333.15    136072.53    136072.53    1351.7748    1351.7748 
    1000    -3967.657    -3967.657   -4144.0621   -4144.0621     341.2677     341.2677    140744.91    140744.91    194.14087    194.14087 
Loop time of 57.6706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.020 hours/ns, 17.340 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    | 56.92      | 56.92      | 56.92      |   0.0 | 98.70
Neigh   | 0.16978    | 0.16978    | 0.16978    |   0.0 |  0.29
Comm    | 0.16469    | 0.16469    | 0.16469    |   0.0 |  0.29
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34981    | 0.34981    | 0.34981    |   0.0 |  0.61
Other   |            | 0.06584    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  4.12472e+06 ave 4.12472e+06 max 4.12472e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4124718
Ave neighs/atom = 1031.18
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -3967.657    -3967.657   -4144.0621   -4144.0621     341.2677     341.2677    140744.91    140744.91    194.14087    194.14087 
    2000   -3988.7598   -3988.7598    -4161.049    -4161.049    333.30509    333.30509    140547.12    140547.12   -334.65733   -334.65733 
Loop time of 53.9162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.977 hours/ns, 18.547 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.993     | 52.993     | 52.993     |   0.0 | 98.29
Neigh   | 0.19201    | 0.19201    | 0.19201    |   0.0 |  0.36
Comm    | 0.25475    | 0.25475    | 0.25475    |   0.0 |  0.47
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.41069    | 0.41069    | 0.41069    |   0.0 |  0.76
Other   |            | 0.06587    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17499 ave 17499 max 17499 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:  4.08808e+06 ave 4.08808e+06 max 4.08808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4088084
Ave neighs/atom = 1022.02
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3988.7598   -3988.7598    -4161.049    -4161.049    333.30509    333.30509    140547.12    140547.12   -334.65733   -334.65733 
    3000   -3989.0925   -3989.0925   -4159.6154   -4159.6154    329.88819    329.88819     140501.6     140501.6   -150.90248   -150.90248 
Loop time of 51.6273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.341 hours/ns, 19.370 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.098     | 51.098     | 51.098     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18421    | 0.18421    | 0.18421    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29865    | 0.29865    | 0.29865    |   0.0 |  0.58
Other   |            | 0.04628    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17455 ave 17455 max 17455 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:  4.08099e+06 ave 4.08099e+06 max 4.08099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4080994
Ave neighs/atom = 1020.25
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3989.0925   -3989.0925   -4159.6154   -4159.6154    329.88819    329.88819     140501.6     140501.6   -150.90248   -150.90248 
    4000   -3984.6859   -3984.6859    -4158.849    -4158.849    336.93029    336.93029     140421.1     140421.1     169.3643     169.3643 
Loop time of 50.0476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.902 hours/ns, 19.981 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.476     | 49.476     | 49.476     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16765    | 0.16765    | 0.16765    |   0.0 |  0.33
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35777    | 0.35777    | 0.35777    |   0.0 |  0.71
Other   |            | 0.04633    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17465 ave 17465 max 17465 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:  4.08165e+06 ave 4.08165e+06 max 4.08165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4081648
Ave neighs/atom = 1020.41
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) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3984.6859   -3984.6859    -4158.849    -4158.849    336.93029    336.93029     140421.1     140421.1     169.3643     169.3643 
    5000   -3984.8367   -3984.8367    -4157.466    -4157.466    333.96313    333.96313     140647.7     140647.7    -368.8915    -368.8915 
Loop time of 49.6155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.782 hours/ns, 20.155 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.909     | 48.909     | 48.909     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25193    | 0.25193    | 0.25193    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35066    | 0.35066    | 0.35066    |   0.0 |  0.71
Other   |            | 0.1036     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17487 ave 17487 max 17487 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:  4.08568e+06 ave 4.08568e+06 max 4.08568e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4085678
Ave neighs/atom = 1021.42
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 = 325.716915681452, Press = -36.5624599862913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3984.8367   -3984.8367    -4157.466    -4157.466    333.96313    333.96313     140647.7     140647.7    -368.8915    -368.8915 
    6000   -3988.0706   -3988.0706   -4158.4823   -4158.4823    329.67294    329.67294       140411       140411    165.07713    165.07713 
Loop time of 48.3777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.786 ns/day, 13.438 hours/ns, 20.671 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.89      | 47.89      | 47.89      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18309    | 0.18309    | 0.18309    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2781     | 0.2781     | 0.2781     |   0.0 |  0.57
Other   |            | 0.02655    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17459 ave 17459 max 17459 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:  4.0762e+06 ave 4.0762e+06 max 4.0762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4076200
Ave neighs/atom = 1019.05
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 = 333.027973204805, Press = 2.52282010396003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3988.0706   -3988.0706   -4158.4823   -4158.4823    329.67294    329.67294       140411       140411    165.07713    165.07713 
    7000    -3985.758    -3985.758   -4156.3328   -4156.3328    329.98848    329.98848    140621.64    140621.64    -255.8413    -255.8413 
Loop time of 52.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.716 hours/ns, 18.875 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.507     | 52.507     | 52.507     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1831     | 0.1831     | 0.1831     |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26341    | 0.26341    | 0.26341    |   0.0 |  0.50
Other   |            | 0.02629    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.08533e+06 ave 4.08533e+06 max 4.08533e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4085328
Ave neighs/atom = 1021.33
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 = 332.979758415405, Press = -3.76401071446676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -3985.758    -3985.758   -4156.3328   -4156.3328    329.98848    329.98848    140621.64    140621.64    -255.8413    -255.8413 
    8000   -3988.1944   -3988.1944   -4161.0497   -4161.0497    334.40013    334.40013    140408.75    140408.75    41.416696    41.416696 
Loop time of 50.0966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.916 hours/ns, 19.961 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.407     | 49.407     | 49.407     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23281    | 0.23281    | 0.23281    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3848     | 0.3848     | 0.3848     |   0.0 |  0.77
Other   |            | 0.07155    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17454 ave 17454 max 17454 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:  4.07723e+06 ave 4.07723e+06 max 4.07723e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4077228
Ave neighs/atom = 1019.31
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 = 333.223759060846, Press = -0.681160649349576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3988.1944   -3988.1944   -4161.0497   -4161.0497    334.40013    334.40013    140408.75    140408.75    41.416696    41.416696 
    9000   -3986.4226   -3986.4226   -4160.5377   -4160.5377    336.83756    336.83756    140378.96    140378.96    167.34165    167.34165 
Loop time of 46.8594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.017 hours/ns, 21.340 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.258     | 46.258     | 46.258     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18367    | 0.18367    | 0.18367    |   0.0 |  0.39
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.35111    | 0.35111    | 0.35111    |   0.0 |  0.75
Other   |            | 0.06659    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17468 ave 17468 max 17468 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:  4.08565e+06 ave 4.08565e+06 max 4.08565e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4085654
Ave neighs/atom = 1021.41
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 = 333.595823862134, Press = 0.354198952315929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3986.4226   -3986.4226   -4160.5377   -4160.5377    336.83756    336.83756    140378.96    140378.96    167.34165    167.34165 
   10000    -3983.191    -3983.191   -4159.3207   -4159.3207    340.73478    340.73478    140649.26    140649.26   -474.23214   -474.23214 
Loop time of 48.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.586 hours/ns, 20.446 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.292     | 48.292     | 48.292     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21929    | 0.21929    | 0.21929    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34322    | 0.34322    | 0.34322    |   0.0 |  0.70
Other   |            | 0.05413    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17499 ave 17499 max 17499 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:  4.08743e+06 ave 4.08743e+06 max 4.08743e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4087426
Ave neighs/atom = 1021.86
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 = 333.902022624143, Press = 0.413660975065248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -3983.191    -3983.191   -4159.3207   -4159.3207    340.73478    340.73478    140649.26    140649.26   -474.23214   -474.23214 
   11000   -3989.2695   -3989.2695   -4158.3662   -4158.3662    327.12902    327.12902    140598.64    140598.64   -336.10833   -336.10833 
Loop time of 47.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.820 ns/day, 13.190 hours/ns, 21.060 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.76      | 46.76      | 46.76      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25147    | 0.25147    | 0.25147    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3955     | 0.3955     | 0.3955     |   0.0 |  0.83
Other   |            | 0.0762     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17469 ave 17469 max 17469 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:  4.07592e+06 ave 4.07592e+06 max 4.07592e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4075918
Ave neighs/atom = 1018.98
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 = 333.693308838614, Press = 0.360281571871181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3989.2695   -3989.2695   -4158.3662   -4158.3662    327.12902    327.12902    140598.64    140598.64   -336.10833   -336.10833 
   12000   -3988.9093   -3988.9093   -4162.3629   -4162.3629    335.55769    335.55769    140502.07    140502.07   -280.88167   -280.88167 
Loop time of 46.9732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.048 hours/ns, 21.289 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.435     | 46.435     | 46.435     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24421    | 0.24421    | 0.24421    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22776    | 0.22776    | 0.22776    |   0.0 |  0.48
Other   |            | 0.06627    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17492 ave 17492 max 17492 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:  4.0772e+06 ave 4.0772e+06 max 4.0772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4077202
Ave neighs/atom = 1019.3
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 = 333.585494425262, Press = -2.12252929393802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3988.9093   -3988.9093   -4162.3629   -4162.3629    335.55769    335.55769    140502.07    140502.07   -280.88167   -280.88167 
   13000   -3986.1712   -3986.1712   -4160.0356   -4160.0356    336.35239    336.35239    140459.82    140459.82   -28.834338   -28.834338 
Loop time of 47.9374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.802 ns/day, 13.316 hours/ns, 20.861 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.333     | 47.333     | 47.333     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26347    | 0.26347    | 0.26347    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29506    | 0.29506    | 0.29506    |   0.0 |  0.62
Other   |            | 0.0462     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.08215e+06 ave 4.08215e+06 max 4.08215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4082146
Ave neighs/atom = 1020.54
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 = 333.530963570486, Press = 2.33300299603163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3986.1712   -3986.1712   -4160.0356   -4160.0356    336.35239    336.35239    140459.82    140459.82   -28.834338   -28.834338 
   14000   -3988.0182   -3988.0182   -4159.0565   -4159.0565    330.88526    330.88526    140440.61    140440.61    65.327585    65.327585 
Loop time of 49.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.799 hours/ns, 20.130 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49         | 49         | 49         |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29372    | 0.29372    | 0.29372    |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33274    | 0.33274    | 0.33274    |   0.0 |  0.67
Other   |            | 0.05033    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.08431e+06 ave 4.08431e+06 max 4.08431e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4084312
Ave neighs/atom = 1021.08
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 = 333.423242053159, Press = -1.49980336976031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3988.0182   -3988.0182   -4159.0565   -4159.0565    330.88526    330.88526    140440.61    140440.61    65.327585    65.327585 
   15000   -3984.0068   -3984.0068   -4156.6331   -4156.6331    333.95715    333.95715    140759.51    140759.51   -632.71431   -632.71431 
Loop time of 47.0146 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.838 ns/day, 13.060 hours/ns, 21.270 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.504     | 46.504     | 46.504     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16261    | 0.16261    | 0.16261    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30134    | 0.30134    | 0.30134    |   0.0 |  0.64
Other   |            | 0.04703    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17469 ave 17469 max 17469 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:  4.08475e+06 ave 4.08475e+06 max 4.08475e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4084746
Ave neighs/atom = 1021.19
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 = 333.377618175563, Press = 1.96195959386775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3984.0068   -3984.0068   -4156.6331   -4156.6331    333.95715    333.95715    140759.51    140759.51   -632.71431   -632.71431 
   16000   -3991.3491   -3991.3491   -4163.1315   -4163.1315    332.32477    332.32477    140305.22    140305.22    183.97193    183.97193 
Loop time of 43.3603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.045 hours/ns, 23.063 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.783     | 42.783     | 42.783     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20203    | 0.20203    | 0.20203    |   0.0 |  0.47
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32379    | 0.32379    | 0.32379    |   0.0 |  0.75
Other   |            | 0.05125    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17468 ave 17468 max 17468 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:  4.07081e+06 ave 4.07081e+06 max 4.07081e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4070810
Ave neighs/atom = 1017.7
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 = 333.405741309507, Press = 0.881718568113009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3991.3491   -3991.3491   -4163.1315   -4163.1315    332.32477    332.32477    140305.22    140305.22    183.97193    183.97193 
   17000   -3989.3942   -3989.3942    -4158.257    -4158.257    326.67647    326.67647    140398.15    140398.15    194.83244    194.83244 
Loop time of 40.5933 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.128 ns/day, 11.276 hours/ns, 24.635 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.088     | 40.088     | 40.088     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14372    | 0.14372    | 0.14372    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29482    | 0.29482    | 0.29482    |   0.0 |  0.73
Other   |            | 0.06685    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17494 ave 17494 max 17494 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:  4.09048e+06 ave 4.09048e+06 max 4.09048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4090482
Ave neighs/atom = 1022.62
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 = 333.38529558263, Press = 0.28724443798109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3989.3942   -3989.3942    -4158.257    -4158.257    326.67647    326.67647    140398.15    140398.15    194.83244    194.83244 
   18000   -3987.3425   -3987.3425   -4160.0447   -4160.0447    334.10408    334.10408    140615.13    140615.13   -454.64567   -454.64567 
Loop time of 52.0025 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.661 ns/day, 14.445 hours/ns, 19.230 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.373     | 51.373     | 51.373     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22896    | 0.22896    | 0.22896    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34463    | 0.34463    | 0.34463    |   0.0 |  0.66
Other   |            | 0.0556     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17466 ave 17466 max 17466 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:  4.08656e+06 ave 4.08656e+06 max 4.08656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4086564
Ave neighs/atom = 1021.64
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 = 333.390644965162, Press = 0.888674386202443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3987.3425   -3987.3425   -4160.0447   -4160.0447    334.10408    334.10408    140615.13    140615.13   -454.64567   -454.64567 
   19000   -3983.2924   -3983.2924   -4157.2115   -4157.2115     336.4583     336.4583    140614.22    140614.22   -260.38057   -260.38057 
Loop time of 64.0595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.794 hours/ns, 15.610 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.486     | 63.486     | 63.486     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24064    | 0.24064    | 0.24064    |   0.0 |  0.38
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30691    | 0.30691    | 0.30691    |   0.0 |  0.48
Other   |            | 0.0254     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17507 ave 17507 max 17507 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:  4.07682e+06 ave 4.07682e+06 max 4.07682e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4076818
Ave neighs/atom = 1019.2
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 = 333.310060188341, Press = 0.606156394506099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3983.2924   -3983.2924   -4157.2115   -4157.2115     336.4583     336.4583    140614.22    140614.22   -260.38057   -260.38057 
   20000   -3985.2461   -3985.2461   -4160.0439   -4160.0439    338.15836    338.15836    140351.44    140351.44    274.25272    274.25272 
Loop time of 55.3736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.382 hours/ns, 18.059 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.946     | 54.946     | 54.946     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16024    | 0.16024    | 0.16024    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23105    | 0.23105    | 0.23105    |   0.0 |  0.42
Other   |            | 0.03598    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17480 ave 17480 max 17480 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:  4.07671e+06 ave 4.07671e+06 max 4.07671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4076706
Ave neighs/atom = 1019.18
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 = 333.327418021968, Press = 1.01944144487051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3985.2461   -3985.2461   -4160.0439   -4160.0439    338.15836    338.15836    140351.44    140351.44    274.25272    274.25272 
   21000   -3985.9618   -3985.9618     -4161.06     -4161.06    338.73921    338.73921    140694.76    140694.76   -722.73053   -722.73053 
Loop time of 57.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.513 ns/day, 15.864 hours/ns, 17.510 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.308     | 56.308     | 56.308     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31266    | 0.31266    | 0.31266    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.41462    | 0.41462    | 0.41462    |   0.0 |  0.73
Other   |            | 0.0759     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17489 ave 17489 max 17489 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:  4.08974e+06 ave 4.08974e+06 max 4.08974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4089742
Ave neighs/atom = 1022.44
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 = 333.338953651334, Press = -1.20725022080152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3985.9618   -3985.9618     -4161.06     -4161.06    338.73921    338.73921    140694.76    140694.76   -722.73053   -722.73053 
   22000   -3988.7133   -3988.7133   -4157.8392   -4157.8392    327.18536    327.18536    140588.93    140588.93   -280.88241   -280.88241 
Loop time of 67.3502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.282     | 66.282     | 66.282     |   0.0 | 98.41
Neigh   | 0.28396    | 0.28396    | 0.28396    |   0.0 |  0.42
Comm    | 0.37979    | 0.37979    | 0.37979    |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37301    | 0.37301    | 0.37301    |   0.0 |  0.55
Other   |            | 0.0318     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17497 ave 17497 max 17497 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:  4.0902e+06 ave 4.0902e+06 max 4.0902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4090198
Ave neighs/atom = 1022.55
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"
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
140477.216574253

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0