# 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 4.210718545317654*${_u_distance}
variable latticeconst_converted equal 4.210718545317654*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21071854531765
Lattice spacing in x,y,z = 4.21072 4.21072 4.21072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.1072 42.1072 42.1072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000499964 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 74656.6742285268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74656.6742285268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74656.6742285268 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14732.916   -14732.916   -14905.125   -14905.125       333.15       333.15    74656.674    74656.674    2463.8167    2463.8167 
    1000   -14518.467   -14518.467   -14698.485   -14698.485    348.25724    348.25724    79335.694    79335.694   -528.20218   -528.20218 
Loop time of 20.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.183 ns/day, 5.738 hours/ns, 48.414 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.004     | 20.004     | 20.004     |   0.0 | 96.84
Neigh   | 0.24951    | 0.24951    | 0.24951    |   0.0 |  1.21
Comm    | 0.11506    | 0.11506    | 0.11506    |   0.0 |  0.56
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.24653    | 0.24653    | 0.24653    |   0.0 |  1.19
Other   |            | 0.04074    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  607890 ave 607890 max 607890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607890
Ave neighs/atom = 151.972
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14518.467   -14518.467   -14698.485   -14698.485    348.25724    348.25724    79335.694    79335.694   -528.20218   -528.20218 
    2000   -14533.517   -14533.517   -14706.449   -14706.449    334.54903    334.54903    78974.602    78974.602    379.68928    379.68928 
Loop time of 19.7337 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.378 ns/day, 5.482 hours/ns, 50.675 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.058     | 19.058     | 19.058     |   0.0 | 96.57
Neigh   | 0.30464    | 0.30464    | 0.30464    |   0.0 |  1.54
Comm    | 0.073621   | 0.073621   | 0.073621   |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.25725    | 0.25725    | 0.25725    |   0.0 |  1.30
Other   |            | 0.04056    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  608336 ave 608336 max 608336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608336
Ave neighs/atom = 152.084
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14533.517   -14533.517   -14706.449   -14706.449    334.54903    334.54903    78974.602    78974.602    379.68928    379.68928 
    3000   -14533.255   -14533.255   -14708.212   -14708.212    338.46655    338.46655    79142.592    79142.592    -606.1007    -606.1007 
Loop time of 20.3043 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.255 ns/day, 5.640 hours/ns, 49.251 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.683     | 19.683     | 19.683     |   0.0 | 96.94
Neigh   | 0.21985    | 0.21985    | 0.21985    |   0.0 |  1.08
Comm    | 0.11468    | 0.11468    | 0.11468    |   0.0 |  0.56
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.24589    | 0.24589    | 0.24589    |   0.0 |  1.21
Other   |            | 0.04036    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8116 ave 8116 max 8116 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:  607758 ave 607758 max 607758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607758
Ave neighs/atom = 151.94
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14533.255   -14533.255   -14708.212   -14708.212    338.46655    338.46655    79142.592    79142.592    -606.1007    -606.1007 
    4000   -14532.491   -14532.491   -14708.008   -14708.008    339.54903    339.54903    79077.723    79077.723   -331.30834   -331.30834 
Loop time of 19.4376 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.445 ns/day, 5.399 hours/ns, 51.447 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.814     | 18.814     | 18.814     |   0.0 | 96.79
Neigh   | 0.30315    | 0.30315    | 0.30315    |   0.0 |  1.56
Comm    | 0.095588   | 0.095588   | 0.095588   |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.20418    | 0.20418    | 0.20418    |   0.0 |  1.05
Other   |            | 0.02049    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8154 ave 8154 max 8154 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:  608326 ave 608326 max 608326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608326
Ave neighs/atom = 152.082
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14532.491   -14532.491   -14708.008   -14708.008    339.54903    339.54903    79077.723    79077.723   -331.30834   -331.30834 
    5000   -14534.092   -14534.092   -14707.103   -14707.103    334.70113    334.70113    78968.027    78968.027    224.87946    224.87946 
Loop time of 18.9643 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.556 ns/day, 5.268 hours/ns, 52.731 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.381     | 18.381     | 18.381     |   0.0 | 96.92
Neigh   | 0.3201     | 0.3201     | 0.3201     |   0.0 |  1.69
Comm    | 0.055168   | 0.055168   | 0.055168   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18726    | 0.18726    | 0.18726    |   0.0 |  0.99
Other   |            | 0.02077    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  609314 ave 609314 max 609314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609314
Ave neighs/atom = 152.328
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 = 337.554049630445, Press = 17.3522187961994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14534.092   -14534.092   -14707.103   -14707.103    334.70113    334.70113    78968.027    78968.027    224.87946    224.87946 
    6000    -14541.55    -14541.55   -14708.955   -14708.955    323.85656    323.85656    78960.144    78960.144   -48.345287   -48.345287 
Loop time of 17.5558 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.921 ns/day, 4.877 hours/ns, 56.961 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.049     | 17.049     | 17.049     |   0.0 | 97.12
Neigh   | 0.23821    | 0.23821    | 0.23821    |   0.0 |  1.36
Comm    | 0.055224   | 0.055224   | 0.055224   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19249    | 0.19249    | 0.19249    |   0.0 |  1.10
Other   |            | 0.02052    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  609208 ave 609208 max 609208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609208
Ave neighs/atom = 152.302
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 = 333.121146806088, Press = 40.5033724034588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -14541.55    -14541.55   -14708.955   -14708.955    323.85656    323.85656    78960.144    78960.144   -48.345287   -48.345287 
    7000   -14532.893   -14532.893     -14704.5     -14704.5    331.98418    331.98418    79081.404    79081.404   -79.858294   -79.858294 
Loop time of 20.4055 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.234 ns/day, 5.668 hours/ns, 49.006 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.707     | 19.707     | 19.707     |   0.0 | 96.58
Neigh   | 0.33141    | 0.33141    | 0.33141    |   0.0 |  1.62
Comm    | 0.055735   | 0.055735   | 0.055735   |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29098    | 0.29098    | 0.29098    |   0.0 |  1.43
Other   |            | 0.02046    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  608236 ave 608236 max 608236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608236
Ave neighs/atom = 152.059
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 = 332.86919382396, Press = -2.13575479534805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14532.893   -14532.893     -14704.5     -14704.5    331.98418    331.98418    79081.404    79081.404   -79.858294   -79.858294 
    8000   -14532.085   -14532.085   -14703.541   -14703.541    331.69215    331.69215    78908.085    78908.085    971.73482    971.73482 
Loop time of 26.2948 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.304 hours/ns, 38.030 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.383     | 25.383     | 25.383     |   0.0 | 96.53
Neigh   | 0.42259    | 0.42259    | 0.42259    |   0.0 |  1.61
Comm    | 0.097039   | 0.097039   | 0.097039   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37205    | 0.37205    | 0.37205    |   0.0 |  1.41
Other   |            | 0.02052    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  609920 ave 609920 max 609920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609920
Ave neighs/atom = 152.48
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 = 332.959082304613, Press = 10.120181873567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14532.085   -14532.085   -14703.541   -14703.541    331.69215    331.69215    78908.085    78908.085    971.73482    971.73482 
    9000    -14536.94    -14536.94   -14709.202   -14709.202    333.25309    333.25309    79078.479    79078.479   -439.33048   -439.33048 
Loop time of 29.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.212 hours/ns, 33.827 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.725     | 28.725     | 28.725     |   0.0 | 97.17
Neigh   | 0.4089     | 0.4089     | 0.4089     |   0.0 |  1.38
Comm    | 0.055122   | 0.055122   | 0.055122   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3315     | 0.3315     | 0.3315     |   0.0 |  1.12
Other   |            | 0.04073    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8129 ave 8129 max 8129 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:  609544 ave 609544 max 609544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609544
Ave neighs/atom = 152.386
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 = 332.901457317754, Press = 4.0017118222351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -14536.94    -14536.94   -14709.202   -14709.202    333.25309    333.25309    79078.479    79078.479   -439.33048   -439.33048 
   10000   -14535.475   -14535.475   -14708.644   -14708.644    335.00789    335.00789    79033.671    79033.671   -178.09788   -178.09788 
Loop time of 30.3004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.851 ns/day, 8.417 hours/ns, 33.003 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.325     | 29.325     | 29.325     |   0.0 | 96.78
Neigh   | 0.41507    | 0.41507    | 0.41507    |   0.0 |  1.37
Comm    | 0.12742    | 0.12742    | 0.12742    |   0.0 |  0.42
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.37192    | 0.37192    | 0.37192    |   0.0 |  1.23
Other   |            | 0.06078    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  608354 ave 608354 max 608354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608354
Ave neighs/atom = 152.089
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 = 332.885444943449, Press = -0.218243698620616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14535.475   -14535.475   -14708.644   -14708.644    335.00789    335.00789    79033.671    79033.671   -178.09788   -178.09788 
   11000   -14531.256   -14531.256   -14702.978   -14702.978     332.2089     332.2089    79007.373    79007.373    626.12849    626.12849 
Loop time of 27.4556 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.147 ns/day, 7.627 hours/ns, 36.422 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.465     | 26.465     | 26.465     |   0.0 | 96.39
Neigh   | 0.44221    | 0.44221    | 0.44221    |   0.0 |  1.61
Comm    | 0.1484     | 0.1484     | 0.1484     |   0.0 |  0.54
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35916    | 0.35916    | 0.35916    |   0.0 |  1.31
Other   |            | 0.04059    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8138 ave 8138 max 8138 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:  608102 ave 608102 max 608102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608102
Ave neighs/atom = 152.025
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 = 332.941821647658, Press = 1.15556664990138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14531.256   -14531.256   -14702.978   -14702.978     332.2089     332.2089    79007.373    79007.373    626.12849    626.12849 
   12000   -14531.022   -14531.022   -14705.378   -14705.378    337.30239    337.30239    79197.008    79197.008   -675.98518   -675.98518 
Loop time of 28.4295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.039 ns/day, 7.897 hours/ns, 35.175 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.323     | 27.323     | 27.323     |   0.0 | 96.11
Neigh   | 0.46715    | 0.46715    | 0.46715    |   0.0 |  1.64
Comm    | 0.13563    | 0.13563    | 0.13563    |   0.0 |  0.48
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.46328    | 0.46328    | 0.46328    |   0.0 |  1.63
Other   |            | 0.04045    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  608498 ave 608498 max 608498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608498
Ave neighs/atom = 152.125
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 = 333.138768017279, Press = 0.417471422407734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14531.022   -14531.022   -14705.378   -14705.378    337.30239    337.30239    79197.008    79197.008   -675.98518   -675.98518 
   13000   -14539.552   -14539.552    -14710.76    -14710.76    331.21338    331.21338    78757.658    78757.658    740.05332    740.05332 
Loop time of 28.6396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.017 ns/day, 7.955 hours/ns, 34.917 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.669     | 27.669     | 27.669     |   0.0 | 96.61
Neigh   | 0.46281    | 0.46281    | 0.46281    |   0.0 |  1.62
Comm    | 0.075507   | 0.075507   | 0.075507   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39212    | 0.39212    | 0.39212    |   0.0 |  1.37
Other   |            | 0.04036    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8139 ave 8139 max 8139 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:  610710 ave 610710 max 610710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610710
Ave neighs/atom = 152.678
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 = 333.029254949578, Press = -0.54909688321011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14539.552   -14539.552    -14710.76    -14710.76    331.21338    331.21338    78757.658    78757.658    740.05332    740.05332 
   14000   -14533.661   -14533.661   -14710.071   -14710.071    341.27766    341.27766    78972.259    78972.259   -16.295619   -16.295619 
Loop time of 27.2974 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.165 ns/day, 7.583 hours/ns, 36.634 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.287     | 26.287     | 26.287     |   0.0 | 96.30
Neigh   | 0.43157    | 0.43157    | 0.43157    |   0.0 |  1.58
Comm    | 0.17595    | 0.17595    | 0.17595    |   0.0 |  0.64
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36239    | 0.36239    | 0.36239    |   0.0 |  1.33
Other   |            | 0.04061    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  609932 ave 609932 max 609932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609932
Ave neighs/atom = 152.483
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 = 332.994511611684, Press = 3.08992512040379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14533.661   -14533.661   -14710.071   -14710.071    341.27766    341.27766    78972.259    78972.259   -16.295619   -16.295619 
   15000   -14539.604   -14539.604   -14710.399   -14710.399    330.41499    330.41499    79002.713    79002.713   -298.33293   -298.33293 
Loop time of 26.1264 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.307 ns/day, 7.257 hours/ns, 38.275 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.309     | 25.309     | 25.309     |   0.0 | 96.87
Neigh   | 0.36979    | 0.36979    | 0.36979    |   0.0 |  1.42
Comm    | 0.11613    | 0.11613    | 0.11613    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31068    | 0.31068    | 0.31068    |   0.0 |  1.19
Other   |            | 0.02042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  607420 ave 607420 max 607420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607420
Ave neighs/atom = 151.855
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 = 332.931442058639, Press = -3.08968670587974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14539.604   -14539.604   -14710.399   -14710.399    330.41499    330.41499    79002.713    79002.713   -298.33293   -298.33293 
   16000   -14534.613   -14534.613    -14705.14    -14705.14    329.89613    329.89613    79002.586    79002.586     202.7565     202.7565 
Loop time of 25.3326 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.411 ns/day, 7.037 hours/ns, 39.475 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.49      | 24.49      | 24.49      |   0.0 | 96.67
Neigh   | 0.43496    | 0.43496    | 0.43496    |   0.0 |  1.72
Comm    | 0.086993   | 0.086993   | 0.086993   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28044    | 0.28044    | 0.28044    |   0.0 |  1.11
Other   |            | 0.04031    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 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:  608588 ave 608588 max 608588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608588
Ave neighs/atom = 152.147
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 = 332.953568300548, Press = 1.23748806576266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14534.613   -14534.613    -14705.14    -14705.14    329.89613    329.89613    79002.586    79002.586     202.7565     202.7565 
   17000   -14529.704   -14529.704   -14704.656   -14704.656     338.4574     338.4574    78940.811    78940.811    728.47775    728.47775 
Loop time of 27.5529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.654 hours/ns, 36.294 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.597     | 26.597     | 26.597     |   0.0 | 96.53
Neigh   | 0.43803    | 0.43803    | 0.43803    |   0.0 |  1.59
Comm    | 0.095284   | 0.095284   | 0.095284   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38232    | 0.38232    | 0.38232    |   0.0 |  1.39
Other   |            | 0.04032    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8139 ave 8139 max 8139 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:  607540 ave 607540 max 607540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607540
Ave neighs/atom = 151.885
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 = 332.908878398246, Press = -0.682932358595552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14529.704   -14529.704   -14704.656   -14704.656     338.4574     338.4574    78940.811    78940.811    728.47775    728.47775 
   18000   -14535.689   -14535.689   -14706.279   -14706.279    330.01913    330.01913    79037.507    79037.507    9.3848783    9.3848783 
Loop time of 23.1927 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.725 ns/day, 6.442 hours/ns, 43.117 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.414     | 22.414     | 22.414     |   0.0 | 96.64
Neigh   | 0.39176    | 0.39176    | 0.39176    |   0.0 |  1.69
Comm    | 0.095644   | 0.095644   | 0.095644   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27053    | 0.27053    | 0.27053    |   0.0 |  1.17
Other   |            | 0.02049    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  609112 ave 609112 max 609112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609112
Ave neighs/atom = 152.278
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 = 333.077530399992, Press = 2.77997098071037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14535.689   -14535.689   -14706.279   -14706.279    330.01913    330.01913    79037.507    79037.507    9.3848783    9.3848783 
   19000   -14540.772   -14540.772   -14712.141   -14712.141    331.52486    331.52486    78968.879    78968.879   -195.06805   -195.06805 
Loop time of 23.5828 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.664 ns/day, 6.551 hours/ns, 42.404 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.81      | 22.81      | 22.81      |   0.0 | 96.72
Neigh   | 0.42587    | 0.42587    | 0.42587    |   0.0 |  1.81
Comm    | 0.055492   | 0.055492   | 0.055492   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25094    | 0.25094    | 0.25094    |   0.0 |  1.06
Other   |            | 0.04047    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  608848 ave 608848 max 608848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608848
Ave neighs/atom = 152.212
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 = 332.986299218199, Press = -0.268015784002964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14540.772   -14540.772   -14712.141   -14712.141    331.52486    331.52486    78968.879    78968.879   -195.06805   -195.06805 
   20000   -14538.471   -14538.471   -14709.855   -14709.855    331.55449    331.55449    78984.221    78984.221   -159.54389   -159.54389 
Loop time of 22.4408 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.850 ns/day, 6.234 hours/ns, 44.562 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.685     | 21.685     | 21.685     |   0.0 | 96.63
Neigh   | 0.33651    | 0.33651    | 0.33651    |   0.0 |  1.50
Comm    | 0.11512    | 0.11512    | 0.11512    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27341    | 0.27341    | 0.27341    |   0.0 |  1.22
Other   |            | 0.03045    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  608790 ave 608790 max 608790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608790
Ave neighs/atom = 152.197
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"
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
79029.9090533215

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0