# 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 4.049998886883259*${_u_distance}
variable latticeconst_converted equal 4.049998886883259*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999888688326
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010556 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_811588957187_000-files/b'library-Al.meam' Al ./SM_811588957187_000-files/b'Al.meam' 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 66430.070226323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.070226323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.070226323 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.751   -13267.751    -13439.96    -13439.96       333.15       333.15     66430.07     66430.07     2768.919     2768.919 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537203    94.537203 
Loop time of 110.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.595 hours/ns, 9.079 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.46     | 109.46     | 109.46     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098508   | 0.098508   | 0.098508   |   0.0 |  0.09
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.55864    | 0.55864    | 0.55864    |   0.0 |  0.51
Other   |            | 0.02007    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.1 | 15.1 | 15.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537203    94.537203 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921    136.48907    136.48907 
Loop time of 113.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.481 hours/ns, 8.824 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.71     | 112.71     | 112.71     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1185     | 0.1185     | 0.1185     |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.4257     | 0.4257     | 0.4257     |   0.0 |  0.38
Other   |            | 0.07937    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160092 ave 160092 max 160092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320184 ave 320184 max 320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921    136.48907    136.48907 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
Loop time of 110.307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.641 hours/ns, 9.066 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.75     | 109.75     | 109.75     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11967    | 0.11967    | 0.11967    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37721    | 0.37721    | 0.37721    |   0.0 |  0.34
Other   |            | 0.06009    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160168 ave 160168 max 160168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320336 ave 320336 max 320336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320336
Ave neighs/atom = 80.084
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361    40.332361    40.332361 
Loop time of 108.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.237 hours/ns, 9.187 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    | 108.3      | 108.3      | 108.3      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058082   | 0.058082   | 0.058082   |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43736    | 0.43736    | 0.43736    |   0.0 |  0.40
Other   |            | 0.06012    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160157 ave 160157 max 160157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320314 ave 320314 max 320314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320314
Ave neighs/atom = 80.0785
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361    40.332361    40.332361 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4389    -307.4389 
Loop time of 109.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.533 hours/ns, 9.098 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.32     | 109.32     | 109.32     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12823    | 0.12823    | 0.12823    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45417    | 0.45417    | 0.45417    |   0.0 |  0.41
Other   |            | 0.01994    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160155 ave 160155 max 160155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320310 ave 320310 max 320310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320310
Ave neighs/atom = 80.0775
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 = 337.049676346163, Press = 180.108527791494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4389    -307.4389 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91433    327.91433    68286.771    68286.771   -971.92904   -971.92904 
Loop time of 111.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.101 hours/ns, 8.931 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.22     | 111.22     | 111.22     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18051    | 0.18051    | 0.18051    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46358    | 0.46358    | 0.46358    |   0.0 |  0.41
Other   |            | 0.1002     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160094 ave 160094 max 160094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320188 ave 320188 max 320188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320188
Ave neighs/atom = 80.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105875653232, Press = 10.539544051067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91433    327.91433    68286.771    68286.771   -971.92904   -971.92904 
    7000    -13078.97    -13078.97   -13248.841   -13248.841     328.6255     328.6255    68245.911    68245.911   -91.096867   -91.096867 
Loop time of 108.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.086 hours/ns, 9.233 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.6      | 107.6      | 107.6      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078536   | 0.078536   | 0.078536   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57263    | 0.57263    | 0.57263    |   0.0 |  0.53
Other   |            | 0.06007    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160092 ave 160092 max 160092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320184 ave 320184 max 320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046
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 = 333.37624913447, Press = -19.1543225178797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13078.97    -13078.97   -13248.841   -13248.841     328.6255     328.6255    68245.911    68245.911   -91.096867   -91.096867 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85036    331.85036    68023.173    68023.173    1559.4209    1559.4209 
Loop time of 107.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.744 hours/ns, 9.339 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078139   | 0.078139   | 0.078139   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36724    | 0.36724    | 0.36724    |   0.0 |  0.34
Other   |            | 0.03998    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160153 ave 160153 max 160153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320306 ave 320306 max 320306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320306
Ave neighs/atom = 80.0765
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 = 333.011471035245, Press = 3.59654489275907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85036    331.85036    68023.173    68023.173    1559.4209    1559.4209 
    9000   -13078.991   -13078.991   -13252.626   -13252.626    335.90994    335.90994    68180.462    68180.462     245.5303     245.5303 
Loop time of 105.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.292 hours/ns, 9.483 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    | 104.88     | 104.88     | 104.88     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09811    | 0.09811    | 0.09811    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40998    | 0.40998    | 0.40998    |   0.0 |  0.39
Other   |            | 0.05978    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160337 ave 160337 max 160337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320674 ave 320674 max 320674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320674
Ave neighs/atom = 80.1685
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 = 333.039036145746, Press = 11.2927249518209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13078.991   -13078.991   -13252.626   -13252.626    335.90994    335.90994    68180.462    68180.462     245.5303     245.5303 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22263    339.22263    68270.798    68270.798   -829.88449   -829.88449 
Loop time of 103.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.620 hours/ns, 9.706 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.44     | 102.44     | 102.44     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098561   | 0.098561   | 0.098561   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41297    | 0.41297    | 0.41297    |   0.0 |  0.40
Other   |            | 0.0801     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160167 ave 160167 max 160167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320334 ave 320334 max 320334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320334
Ave neighs/atom = 80.0835
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 = 333.146332981218, Press = 4.82955122416055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22263    339.22263    68270.798    68270.798   -829.88449   -829.88449 
   11000    -13080.25    -13080.25   -13252.835   -13252.835    333.87566    333.87566    68235.989    68235.989   -358.06006   -358.06006 
Loop time of 104.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.894 hours/ns, 9.614 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    | 103.5      | 103.5      | 103.5      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10833    | 0.10833    | 0.10833    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39153    | 0.39153    | 0.39153    |   0.0 |  0.38
Other   |            | 0.02068    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    159951 ave 159951 max 159951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  319902 ave 319902 max 319902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319902
Ave neighs/atom = 79.9755
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 = 333.537404128377, Press = -1.16000108358289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13080.25    -13080.25   -13252.835   -13252.835    333.87566    333.87566    68235.989    68235.989   -358.06006   -358.06006 
   12000   -13079.541   -13079.541   -13254.864   -13254.864    339.17455    339.17455    68171.094    68171.094    76.014345    76.014345 
Loop time of 103.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.853 hours/ns, 9.627 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.38     | 103.38     | 103.38     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057924   | 0.057924   | 0.057924   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38203    | 0.38203    | 0.38203    |   0.0 |  0.37
Other   |            | 0.04989    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160089 ave 160089 max 160089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320178 ave 320178 max 320178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320178
Ave neighs/atom = 80.0445
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 = 333.423027966338, Press = 1.59251731426573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13079.541   -13079.541   -13254.864   -13254.864    339.17455    339.17455    68171.094    68171.094    76.014345    76.014345 
   13000    -13080.08    -13080.08   -13253.254   -13253.254    335.01684    335.01684    68197.558    68197.558   -27.078305   -27.078305 
Loop time of 104.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.044 hours/ns, 9.564 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.92     | 103.92     | 103.92     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077904   | 0.077904   | 0.077904   |   0.0 |  0.07
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.50115    | 0.50115    | 0.50115    |   0.0 |  0.48
Other   |            | 0.0599     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160140 ave 160140 max 160140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320280 ave 320280 max 320280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320280
Ave neighs/atom = 80.07
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 = 333.344271971575, Press = 4.11779870065121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13080.08    -13080.08   -13253.254   -13253.254    335.01684    335.01684    68197.558    68197.558   -27.078305   -27.078305 
   14000   -13084.942   -13084.942   -13253.288   -13253.288    325.67732    325.67732    68255.533    68255.533   -689.13458   -689.13458 
Loop time of 102.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.561 hours/ns, 9.726 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.17     | 102.17     | 102.17     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12891    | 0.12891    | 0.12891    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44037    | 0.44037    | 0.44037    |   0.0 |  0.43
Other   |            | 0.0846     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160164 ave 160164 max 160164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320328 ave 320328 max 320328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320328
Ave neighs/atom = 80.082
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 = 333.367669152876, Press = -0.825599948913546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13084.942   -13084.942   -13253.288   -13253.288    325.67732    325.67732    68255.533    68255.533   -689.13458   -689.13458 
   15000   -13072.797   -13072.797   -13247.593   -13247.593    338.15613    338.15613    68211.334    68211.334    303.33302    303.33302 
Loop time of 95.3265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.480 hours/ns, 10.490 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.877     | 94.877     | 94.877     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098341   | 0.098341   | 0.098341   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33158    | 0.33158    | 0.33158    |   0.0 |  0.35
Other   |            | 0.01996    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160176 ave 160176 max 160176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320352 ave 320352 max 320352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320352
Ave neighs/atom = 80.088
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 = 333.477254697174, Press = -4.3018625419456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13072.797   -13072.797   -13247.593   -13247.593    338.15613    338.15613    68211.334    68211.334    303.33302    303.33302 
   16000   -13083.827   -13083.827    -13254.95    -13254.95    331.04833    331.04833    68077.671    68077.671    993.79261    993.79261 
Loop time of 96.8243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.896 hours/ns, 10.328 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    | 96.254     | 96.254     | 96.254     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078308   | 0.078308   | 0.078308   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45147    | 0.45147    | 0.45147    |   0.0 |  0.47
Other   |            | 0.04011    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160162 ave 160162 max 160162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320324 ave 320324 max 320324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320324
Ave neighs/atom = 80.081
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 = 333.519203103452, Press = 2.10615024804097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13083.827   -13083.827    -13254.95    -13254.95    331.04833    331.04833    68077.671    68077.671    993.79261    993.79261 
   17000   -13080.945   -13080.945    -13253.65    -13253.65    334.10884    334.10884    68202.876    68202.876   -107.14046   -107.14046 
Loop time of 97.6711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.131 hours/ns, 10.238 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.179     | 97.179     | 97.179     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092259   | 0.092259   | 0.092259   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33022    | 0.33022    | 0.33022    |   0.0 |  0.34
Other   |            | 0.06967    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160336 ave 160336 max 160336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320672 ave 320672 max 320672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320672
Ave neighs/atom = 80.168
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 = 333.46161713262, Press = 2.93007565925472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13080.945   -13080.945    -13253.65    -13253.65    334.10884    334.10884    68202.876    68202.876   -107.14046   -107.14046 
   18000   -13082.713   -13082.713   -13250.978   -13250.978    325.52018    325.52018     68219.51     68219.51   -84.776254   -84.776254 
Loop time of 97.5773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.105 hours/ns, 10.248 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.028     | 97.028     | 97.028     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078659   | 0.078659   | 0.078659   |   0.0 |  0.08
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.39006    | 0.39006    | 0.39006    |   0.0 |  0.40
Other   |            | 0.08024    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160230 ave 160230 max 160230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320460 ave 320460 max 320460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320460
Ave neighs/atom = 80.115
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 = 333.248132079167, Press = 0.607159209390565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13082.713   -13082.713   -13250.978   -13250.978    325.52018    325.52018     68219.51     68219.51   -84.776254   -84.776254 
   19000   -13081.666   -13081.666   -13254.102   -13254.102    333.59055    333.59055    68176.013    68176.013    169.44898    169.44898 
Loop time of 97.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.103 hours/ns, 10.249 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97         | 97         | 97         |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43133    | 0.43133    | 0.43133    |   0.0 |  0.44
Other   |            | 0.01992    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160183 ave 160183 max 160183 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320366 ave 320366 max 320366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320366
Ave neighs/atom = 80.0915
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 = 333.239664331506, Press = 0.965137774114296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13081.666   -13081.666   -13254.102   -13254.102    333.59055    333.59055    68176.013    68176.013    169.44898    169.44898 
   20000   -13082.834   -13082.834    -13255.73    -13255.73    334.47906    334.47906    68178.141    68178.141    -37.17357    -37.17357 
Loop time of 96.3997 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.778 hours/ns, 10.373 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    | 95.79      | 95.79      | 95.79      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098449   | 0.098449   | 0.098449   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4912     | 0.4912     | 0.4912     |   0.0 |  0.51
Other   |            | 0.02003    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160236 ave 160236 max 160236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320472 ave 320472 max 320472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320472
Ave neighs/atom = 80.118
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 = 333.149021559486, Press = 0.628098684653263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13082.834   -13082.834    -13255.73    -13255.73    334.47906    334.47906    68178.141    68178.141    -37.17357    -37.17357 
   21000   -13080.588   -13080.588   -13250.582   -13250.582    328.86396    328.86396    68177.343    68177.343    310.98633    310.98633 
Loop time of 97.0069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.946 hours/ns, 10.309 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.48      | 96.48      | 96.48      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078111   | 0.078111   | 0.078111   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42908    | 0.42908    | 0.42908    |   0.0 |  0.44
Other   |            | 0.0199     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160195 ave 160195 max 160195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320390 ave 320390 max 320390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320390
Ave neighs/atom = 80.0975
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 = 333.10402709505, Press = 0.905697274216997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13080.588   -13080.588   -13250.582   -13250.582    328.86396    328.86396    68177.343    68177.343    310.98633    310.98633 
   22000   -13085.041   -13085.041     -13253.3     -13253.3    325.50936    325.50936    68220.819    68220.819    -295.8316    -295.8316 
Loop time of 97.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.182 hours/ns, 10.219 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.306     | 97.306     | 97.306     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098053   | 0.098053   | 0.098053   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4114     | 0.4114     | 0.4114     |   0.0 |  0.42
Other   |            | 0.03995    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160204 ave 160204 max 160204 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320408 ave 320408 max 320408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320408
Ave neighs/atom = 80.102
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 = 332.995107828412, Press = 1.23914373714427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13085.041   -13085.041     -13253.3     -13253.3    325.50936    325.50936    68220.819    68220.819    -295.8316    -295.8316 
   23000    -13081.31    -13081.31   -13252.764   -13252.764     331.6886     331.6886     68213.13     68213.13   -141.84755   -141.84755 
Loop time of 96.2336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.732 hours/ns, 10.391 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    | 95.84      | 95.84      | 95.84      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097864   | 0.097864   | 0.097864   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25587    | 0.25587    | 0.25587    |   0.0 |  0.27
Other   |            | 0.03982    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160175 ave 160175 max 160175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320350 ave 320350 max 320350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320350
Ave neighs/atom = 80.0875
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 = 333.02712616957, Press = -1.15234174630602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13081.31    -13081.31   -13252.764   -13252.764     331.6886     331.6886     68213.13     68213.13   -141.84755   -141.84755 
   24000   -13085.185   -13085.185   -13255.487   -13255.487    329.46106    329.46106    68068.471    68068.471    1001.0492    1001.0492 
Loop time of 93.4385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.925 ns/day, 25.955 hours/ns, 10.702 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    | 92.91      | 92.91      | 92.91      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11854    | 0.11854    | 0.11854    |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37992    | 0.37992    | 0.37992    |   0.0 |  0.41
Other   |            | 0.02974    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160167 ave 160167 max 160167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320334 ave 320334 max 320334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320334
Ave neighs/atom = 80.0835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68191.5576545891

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0