# 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 3.620000004768371*${_u_distance}
variable latticeconst_converted equal 3.620000004768371*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000000476837
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000334024 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_316120381362_000-files/b'library.Cu_etesami.meam' Cu ./SM_316120381362_000-files/b'Cu_etesami.meam' Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9281874599    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9281874599*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9281874599 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  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   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47437.928    47437.928    3179.1355    3179.1355 
    1000   -13867.232   -13867.232    -14007.82    -14007.82    271.97679    271.97679    48112.105    48112.105    543.42465    543.42465 
Loop time of 143.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 39.988 hours/ns, 6.946 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.55     | 143.55     | 143.55     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059174   | 0.059174   | 0.059174   |   0.0 |  0.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32696    | 0.32696    | 0.32696    |   0.0 |  0.23
Other   |            | 0.01984    |            |       |  0.01

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) = 15.01 | 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 
    1000   -13867.232   -13867.232    -14007.82    -14007.82    271.97679    271.97679    48112.105    48112.105    543.42465    543.42465 
    2000   -13879.377   -13879.377   -14017.028   -14017.028    266.29485    266.29485    48085.192    48085.192    167.60582    167.60582 
Loop time of 151.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.150 hours/ns, 6.590 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.34     | 151.34     | 151.34     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059946   | 0.059946   | 0.059946   |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31803    | 0.31803    | 0.31803    |   0.0 |  0.21
Other   |            | 0.02004    |            |       |  0.01

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:    155408 ave 155408 max 155408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310816 ave 310816 max 310816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310816
Ave neighs/atom = 77.704
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) = 15.01 | 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 
    2000   -13879.377   -13879.377   -14017.028   -14017.028    266.29485    266.29485    48085.192    48085.192    167.60582    167.60582 
    3000   -13871.548   -13871.548   -14016.379   -14016.379    280.18466    280.18466    48110.538    48110.538   -138.01963   -138.01963 
Loop time of 150.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.752 hours/ns, 6.653 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.88     | 149.88     | 149.88     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070128   | 0.070128   | 0.070128   |   0.0 |  0.05
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.294      | 0.294      | 0.294      |   0.0 |  0.20
Other   |            | 0.06005    |            |       |  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:    155507 ave 155507 max 155507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311014 ave 311014 max 311014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311014
Ave neighs/atom = 77.7535
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) = 15.01 | 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 
    3000   -13871.548   -13871.548   -14016.379   -14016.379    280.18466    280.18466    48110.538    48110.538   -138.01963   -138.01963 
    4000   -13878.671   -13878.671   -14016.715   -14016.715    267.05446    267.05446    48094.097    48094.097    -33.74847    -33.74847 
Loop time of 149.372 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.492 hours/ns, 6.695 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149        | 149        | 149        |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099984   | 0.099984   | 0.099984   |   0.0 |  0.07
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.2566     | 0.2566     | 0.2566     |   0.0 |  0.17
Other   |            | 0.01983    |            |       |  0.01

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:    155480 ave 155480 max 155480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310960 ave 310960 max 310960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310960
Ave neighs/atom = 77.74
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) = 15.01 | 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 
    4000   -13878.671   -13878.671   -14016.715   -14016.715    267.05446    267.05446    48094.097    48094.097    -33.74847    -33.74847 
    5000   -13873.535   -13873.535   -14014.271   -14014.271    272.26233    272.26233    48109.478    48109.478   -226.23141   -226.23141 
Loop time of 152.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.567 ns/day, 42.361 hours/ns, 6.557 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.03     | 152.03     | 152.03     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059781   | 0.059781   | 0.059781   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36727    | 0.36727    | 0.36727    |   0.0 |  0.24
Other   |            | 0.03987    |            |       |  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:    155500 ave 155500 max 155500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311000 ave 311000 max 311000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311000
Ave neighs/atom = 77.75
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 = 277.607843401598, Press = -146.698813960668
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -13873.535   -13873.535   -14014.271   -14014.271    272.26233    272.26233    48109.478    48109.478   -226.23141   -226.23141 
    6000   -13874.785   -13874.785   -14016.408   -14016.408    273.98045    273.98045    48061.174    48061.174      1086.68      1086.68 
Loop time of 150.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.859 hours/ns, 6.636 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.26     | 150.26     | 150.26     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079631   | 0.079631   | 0.079631   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29826    | 0.29826    | 0.29826    |   0.0 |  0.20
Other   |            | 0.05775    |            |       |  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:    155397 ave 155397 max 155397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310794 ave 310794 max 310794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310794
Ave neighs/atom = 77.6985
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 = 272.957766299294, Press = 54.9249708557263
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -13874.785   -13874.785   -14016.408   -14016.408    273.98045    273.98045    48061.174    48061.174      1086.68      1086.68 
    7000     -13877.2     -13877.2   -14019.643   -14019.643    275.56506    275.56506    48018.848    48018.848    2008.7536    2008.7536 
Loop time of 150.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.928 hours/ns, 6.625 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.44     | 150.44     | 150.44     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15997    | 0.15997    | 0.15997    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28242    | 0.28242    | 0.28242    |   0.0 |  0.19
Other   |            | 0.06026    |            |       |  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:    155539 ave 155539 max 155539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311078 ave 311078 max 311078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311078
Ave neighs/atom = 77.7695
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 = 273.304897562274, Press = -12.7522870692467
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000     -13877.2     -13877.2   -14019.643   -14019.643    275.56506    275.56506    48018.848    48018.848    2008.7536    2008.7536 
    8000   -13875.047   -13875.047   -14016.287   -14016.287    273.23958    273.23958    48119.772    48119.772   -645.18283   -645.18283 
Loop time of 153.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.656 hours/ns, 6.512 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.13     | 153.13     | 153.13     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059963   | 0.059963   | 0.059963   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33551    | 0.33551    | 0.33551    |   0.0 |  0.22
Other   |            | 0.04007    |            |       |  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:    155569 ave 155569 max 155569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311138 ave 311138 max 311138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311138
Ave neighs/atom = 77.7845
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 = 273.04959536517, Press = -11.1444756398987
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -13875.047   -13875.047   -14016.287   -14016.287    273.23958    273.23958    48119.772    48119.772   -645.18283   -645.18283 
    9000   -13876.742   -13876.742   -14017.043   -14017.043    271.42149    271.42149    48115.788    48115.788   -548.34552   -548.34552 
Loop time of 144.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.127 hours/ns, 6.922 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.88     | 143.88     | 143.88     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099912   | 0.099912   | 0.099912   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44205    | 0.44205    | 0.44205    |   0.0 |  0.31
Other   |            | 0.03978    |            |       |  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:    155460 ave 155460 max 155460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310920 ave 310920 max 310920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310920
Ave neighs/atom = 77.73
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 = 273.091128195372, Press = 2.17964211237634
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -13876.742   -13876.742   -14017.043   -14017.043    271.42149    271.42149    48115.788    48115.788   -548.34552   -548.34552 
   10000    -13879.13    -13879.13   -14020.699   -14020.699    273.87371    273.87371    48070.961    48070.961    355.78783    355.78783 
Loop time of 149.695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.582 hours/ns, 6.680 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.01     | 149.01     | 149.01     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16016    | 0.16016    | 0.16016    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48286    | 0.48286    | 0.48286    |   0.0 |  0.32
Other   |            | 0.04004    |            |       |  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:    155451 ave 155451 max 155451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310902 ave 310902 max 310902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310902
Ave neighs/atom = 77.7255
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 = 273.044098509586, Press = 1.00817989832263
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000    -13879.13    -13879.13   -14020.699   -14020.699    273.87371    273.87371    48070.961    48070.961    355.78783    355.78783 
   11000    -13874.53    -13874.53   -14016.317   -14016.317    274.29565    274.29565    48089.915    48089.915    220.83558    220.83558 
Loop time of 150.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.682 hours/ns, 6.664 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.76     | 149.76     | 149.76     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07931    | 0.07931    | 0.07931    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17979    | 0.17979    | 0.17979    |   0.0 |  0.12
Other   |            | 0.0398     |            |       |  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:    155532 ave 155532 max 155532 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311064 ave 311064 max 311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766
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 = 272.798135794465, Press = -5.09141629032294
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000    -13874.53    -13874.53   -14016.317   -14016.317    274.29565    274.29565    48089.915    48089.915    220.83558    220.83558 
   12000    -13877.44    -13877.44   -14018.001   -14018.001    271.92511    271.92511    48166.206    48166.206   -2158.7609   -2158.7609 
Loop time of 151.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.965 hours/ns, 6.619 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.48     | 150.48     | 150.48     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14994    | 0.14994    | 0.14994    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40354    | 0.40354    | 0.40354    |   0.0 |  0.27
Other   |            | 0.04002    |            |       |  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:    155475 ave 155475 max 155475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310950 ave 310950 max 310950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310950
Ave neighs/atom = 77.7375
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 = 272.736580645299, Press = -1.14801921248836
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000    -13877.44    -13877.44   -14018.001   -14018.001    271.92511    271.92511    48166.206    48166.206   -2158.7609   -2158.7609 
   13000   -13873.723   -13873.723   -14015.589   -14015.589    274.44918    274.44918    48109.914    48109.914   -342.78877   -342.78877 
Loop time of 149.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.545 hours/ns, 6.686 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149        | 149        | 149        |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15819    | 0.15819    | 0.15819    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34319    | 0.34319    | 0.34319    |   0.0 |  0.23
Other   |            | 0.05997    |            |       |  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:    155445 ave 155445 max 155445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310890 ave 310890 max 310890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310890
Ave neighs/atom = 77.7225
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 = 272.808260240873, Press = 6.58571598725495
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -13873.723   -13873.723   -14015.589   -14015.589    274.44918    274.44918    48109.914    48109.914   -342.78877   -342.78877 
   14000   -13882.554   -13882.554   -14021.475   -14021.475    268.75091    268.75091    48032.245    48032.245    1236.1549    1236.1549 
Loop time of 147.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.938 hours/ns, 6.785 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.84     | 146.84     | 146.84     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039644   | 0.039644   | 0.039644   |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44285    | 0.44285    | 0.44285    |   0.0 |  0.30
Other   |            | 0.05995    |            |       |  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:    155457 ave 155457 max 155457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310914 ave 310914 max 310914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310914
Ave neighs/atom = 77.7285
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 = 272.762317168328, Press = -1.41234174522504
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000   -13882.554   -13882.554   -14021.475   -14021.475    268.75091    268.75091    48032.245    48032.245    1236.1549    1236.1549 
   15000   -13873.238   -13873.238     -14016.5     -14016.5    277.15053    277.15053    48096.529    48096.529    17.830049    17.830049 
Loop time of 158.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.547 ns/day, 43.905 hours/ns, 6.327 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.51     | 157.51     | 157.51     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35296    | 0.35296    | 0.35296    |   0.0 |  0.22
Other   |            | 0.08021    |            |       |  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:    155542 ave 155542 max 155542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311084 ave 311084 max 311084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311084
Ave neighs/atom = 77.771
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 = 272.658617295472, Press = -2.41022179138269
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -13873.238   -13873.238     -14016.5     -14016.5    277.15053    277.15053    48096.529    48096.529    17.830049    17.830049 
   16000   -13879.765   -13879.765   -14019.135   -14019.135    269.62169    269.62169    48116.017    48116.017     -875.967     -875.967 
Loop time of 169.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.511 ns/day, 46.956 hours/ns, 5.916 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    | 168.44     | 168.44     | 168.44     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13974    | 0.13974    | 0.13974    |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.42196    | 0.42196    | 0.42196    |   0.0 |  0.25
Other   |            | 0.03974    |            |       |  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:    155457 ave 155457 max 155457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310914 ave 310914 max 310914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310914
Ave neighs/atom = 77.7285
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 = 272.599573407233, Press = -2.13939786318536
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -13879.765   -13879.765   -14019.135   -14019.135    269.62169    269.62169    48116.017    48116.017     -875.967     -875.967 
   17000   -13874.582   -13874.582   -14013.689   -14013.689    269.11143    269.11143    48121.565    48121.565     -515.008     -515.008 
Loop time of 172.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.831 hours/ns, 5.807 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.69     | 171.69     | 171.69     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10418    | 0.10418    | 0.10418    |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3786     | 0.3786     | 0.3786     |   0.0 |  0.22
Other   |            | 0.01982    |            |       |  0.01

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:    155508 ave 155508 max 155508 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311016 ave 311016 max 311016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311016
Ave neighs/atom = 77.754
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 = 272.626768552078, Press = 1.6978264169916
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000   -13874.582   -13874.582   -14013.689   -14013.689    269.11143    269.11143    48121.565    48121.565     -515.008     -515.008 
   18000   -13879.803   -13879.803   -14021.392   -14021.392    273.91404    273.91404    48038.632    48038.632    1159.0079    1159.0079 
Loop time of 171.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.768 hours/ns, 5.815 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.39     | 171.39     | 171.39     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079583   | 0.079583   | 0.079583   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45376    | 0.45376    | 0.45376    |   0.0 |  0.26
Other   |            | 0.03967    |            |       |  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:    155484 ave 155484 max 155484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310968 ave 310968 max 310968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310968
Ave neighs/atom = 77.742
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 = 272.630224796789, Press = 2.14937001351979
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000   -13879.803   -13879.803   -14021.392   -14021.392    273.91404    273.91404    48038.632    48038.632    1159.0079    1159.0079 
   19000   -13873.359   -13873.359   -14016.048   -14016.048    276.04086    276.04086    48066.096    48066.096    963.84773    963.84773 
Loop time of 171.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.651 hours/ns, 5.829 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.96     | 170.96     | 170.96     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11571    | 0.11571    | 0.11571    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44998    | 0.44998    | 0.44998    |   0.0 |  0.26
Other   |            | 0.01989    |            |       |  0.01

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:    155540 ave 155540 max 155540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311080 ave 311080 max 311080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311080
Ave neighs/atom = 77.77
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 = 272.523356796257, Press = -2.16653527213707
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000   -13873.359   -13873.359   -14016.048   -14016.048    276.04086    276.04086    48066.096    48066.096    963.84773    963.84773 
   20000   -13877.354   -13877.354   -14016.852   -14016.852    269.86918    269.86918    48112.104    48112.104   -539.75295   -539.75295 
Loop time of 170.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.423 hours/ns, 5.857 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.17     | 170.17     | 170.17     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07931    | 0.07931    | 0.07931    |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45526    | 0.45526    | 0.45526    |   0.0 |  0.27
Other   |            | 0.01968    |            |       |  0.01

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:    155504 ave 155504 max 155504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311008 ave 311008 max 311008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311008
Ave neighs/atom = 77.752
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 = 272.614010674215, Press = -1.08293438470078
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -13877.354   -13877.354   -14016.852   -14016.852    269.86918    269.86918    48112.104    48112.104   -539.75295   -539.75295 
   21000   -13871.462   -13871.462   -14014.663   -14014.663    277.03274    277.03274    48112.325    48112.325   -146.00573   -146.00573 
Loop time of 165.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 46.020 hours/ns, 6.036 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.84     | 164.84     | 164.84     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15757    | 0.15757    | 0.15757    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55439    | 0.55439    | 0.55439    |   0.0 |  0.33
Other   |            | 0.1199     |            |       |  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:    155445 ave 155445 max 155445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310890 ave 310890 max 310890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310890
Ave neighs/atom = 77.7225
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 = 272.750195624907, Press = -0.302565349117532
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -13871.462   -13871.462   -14014.663   -14014.663    277.03274    277.03274    48112.325    48112.325   -146.00573   -146.00573 
   22000   -13876.256   -13876.256   -14014.121   -14014.121    266.70966    266.70966    48100.992    48100.992    94.353646    94.353646 
Loop time of 162.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.205 hours/ns, 6.145 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    | 162.23     | 162.23     | 162.23     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059487   | 0.059487   | 0.059487   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43232    | 0.43232    | 0.43232    |   0.0 |  0.27
Other   |            | 0.01979    |            |       |  0.01

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:    155466 ave 155466 max 155466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310932 ave 310932 max 310932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310932
Ave neighs/atom = 77.733
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 = 272.811670826537, Press = 0.307855561067156
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000   -13876.256   -13876.256   -14014.121   -14014.121    266.70966    266.70966    48100.992    48100.992    94.353646    94.353646 
   23000   -13873.633   -13873.633   -14015.001   -14015.001    273.48557    273.48557    48090.475    48090.475    398.49422    398.49422 
Loop time of 161.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.535 ns/day, 44.887 hours/ns, 6.188 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.01     | 161.01     | 161.01     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11824    | 0.11824    | 0.11824    |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40571    | 0.40571    | 0.40571    |   0.0 |  0.25
Other   |            | 0.05977    |            |       |  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:    155394 ave 155394 max 155394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310788 ave 310788 max 310788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310788
Ave neighs/atom = 77.697
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 = 272.897588603084, Press = 2.00164114854446
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000   -13873.633   -13873.633   -14015.001   -14015.001    273.48557    273.48557    48090.475    48090.475    398.49422    398.49422 
   24000    -13875.29    -13875.29   -14016.395   -14016.395    272.97749    272.97749    48026.361    48026.361    2186.6429    2186.6429 
Loop time of 164.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.647 hours/ns, 6.085 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.79     | 163.79     | 163.79     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13974    | 0.13974    | 0.13974    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38072    | 0.38072    | 0.38072    |   0.0 |  0.23
Other   |            | 0.01974    |            |       |  0.01

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:    155460 ave 155460 max 155460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310920 ave 310920 max 310920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310920
Ave neighs/atom = 77.73
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 = 272.869878600316, Press = -0.0880245631944485
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000    -13875.29    -13875.29   -14016.395   -14016.395    272.97749    272.97749    48026.361    48026.361    2186.6429    2186.6429 
   25000   -13876.286   -13876.286    -14014.73    -14014.73    267.82896    267.82896    48093.334    48093.334    317.16479    317.16479 
Loop time of 158.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.544 ns/day, 44.126 hours/ns, 6.295 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.45     | 158.45     | 158.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079723   | 0.079723   | 0.079723   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28987    | 0.28987    | 0.28987    |   0.0 |  0.18
Other   |            | 0.03081    |            |       |  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:    155483 ave 155483 max 155483 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310966 ave 310966 max 310966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310966
Ave neighs/atom = 77.7415
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 = 272.850413655562, Press = -2.03347627610659
next a
jump SELF top
variable a loop 2000
run 1000
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 
   25000   -13876.286   -13876.286    -14014.73    -14014.73    267.82896    267.82896    48093.334    48093.334    317.16479    317.16479 
   26000   -13873.907   -13873.907   -14014.693   -14014.693    272.35988    272.35988    48141.387    48141.387   -1105.4922   -1105.4922 
Loop time of 163.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.424 hours/ns, 6.115 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.86     | 162.86     | 162.86     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099755   | 0.099755   | 0.099755   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50199    | 0.50199    | 0.50199    |   0.0 |  0.31
Other   |            | 0.05987    |            |       |  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:    155513 ave 155513 max 155513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311026 ave 311026 max 311026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311026
Ave neighs/atom = 77.7565
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 = 272.919303034049, Press = -0.526318850730966
next a
jump SELF top
variable a loop 2000
run 1000
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 
   26000   -13873.907   -13873.907   -14014.693   -14014.693    272.35988    272.35988    48141.387    48141.387   -1105.4922   -1105.4922 
   27000   -13873.066   -13873.066   -14016.108   -14016.108    276.72408    276.72408    48101.264    48101.264   -16.043463   -16.043463 
Loop time of 162.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.132 hours/ns, 6.155 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.98     | 161.98     | 161.98     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13976    | 0.13976    | 0.13976    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25148    | 0.25148    | 0.25148    |   0.0 |  0.15
Other   |            | 0.1        |            |       |  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:    155431 ave 155431 max 155431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310862 ave 310862 max 310862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310862
Ave neighs/atom = 77.7155
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 = 272.894470151188, Press = 0.404210229439503
next a
jump SELF top
variable a loop 2000
run 1000
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 
   27000   -13873.066   -13873.066   -14016.108   -14016.108    276.72408    276.72408    48101.264    48101.264   -16.043463   -16.043463 
   28000   -13881.116   -13881.116   -14020.239   -14020.239    269.14242    269.14242     48070.73     48070.73    223.36823    223.36823 
Loop time of 163.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.495 hours/ns, 6.106 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.33     | 163.33     | 163.33     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11932    | 0.11932    | 0.11932    |   0.0 |  0.07
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31247    | 0.31247    | 0.31247    |   0.0 |  0.19
Other   |            | 0.01974    |            |       |  0.01

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:    155494 ave 155494 max 155494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310988 ave 310988 max 310988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310988
Ave neighs/atom = 77.747
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 = 272.853172081826, Press = -0.0478830116189638
next a
jump SELF top
variable a loop 2000
run 1000
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 
   28000   -13881.116   -13881.116   -14020.239   -14020.239    269.14242    269.14242     48070.73     48070.73    223.36823    223.36823 
   29000   -13875.671   -13875.671   -14016.963   -14016.963    273.33976    273.33976    48082.094    48082.094    340.37704    340.37704 
Loop time of 163.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.382 hours/ns, 6.121 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.81     | 162.81     | 162.81     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20993    | 0.20993    | 0.20993    |   0.0 |  0.13
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.30078    | 0.30078    | 0.30078    |   0.0 |  0.18
Other   |            | 0.0601     |            |       |  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:    155516 ave 155516 max 155516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311032 ave 311032 max 311032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311032
Ave neighs/atom = 77.758
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 = 272.807962886437, Press = -0.76642044832787
next a
jump SELF top
variable a loop 2000
run 1000
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 
   29000   -13875.671   -13875.671   -14016.963   -14016.963    273.33976    273.33976    48082.094    48082.094    340.37704    340.37704 
   30000   -13876.153   -13876.153   -14017.792   -14017.792    274.00964    274.00964    48084.954    48084.954     154.8646     154.8646 
Loop time of 163.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.530 ns/day, 45.286 hours/ns, 6.134 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    | 162.57     | 162.57     | 162.57     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099503   | 0.099503   | 0.099503   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34196    | 0.34196    | 0.34196    |   0.0 |  0.21
Other   |            | 0.01979    |            |       |  0.01

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:    155454 ave 155454 max 155454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310908 ave 310908 max 310908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310908
Ave neighs/atom = 77.727
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 = 272.848248907822, Press = -1.50555132828831
next a
jump SELF top
variable a loop 2000
run 1000
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 
   30000   -13876.153   -13876.153   -14017.792   -14017.792    274.00964    274.00964    48084.954    48084.954     154.8646     154.8646 
   31000   -13871.705   -13871.705   -14013.322   -14013.322    273.96631    273.96631    48161.346    48161.346   -1494.2367   -1494.2367 
Loop time of 163.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.545 hours/ns, 6.099 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.54     | 163.54     | 163.54     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079352   | 0.079352   | 0.079352   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30131    | 0.30131    | 0.30131    |   0.0 |  0.18
Other   |            | 0.03964    |            |       |  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:    155430 ave 155430 max 155430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310860 ave 310860 max 310860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310860
Ave neighs/atom = 77.715
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 = 272.88878840403, Press = -1.36332148701212
next a
jump SELF top
variable a loop 2000
run 1000
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 
   31000   -13871.705   -13871.705   -14013.322   -14013.322    273.96631    273.96631    48161.346    48161.346   -1494.2367   -1494.2367 
   32000   -13877.411   -13877.411   -14015.509   -14015.509    267.15992    267.15992    48106.857    48106.857   -312.51089   -312.51089 
Loop time of 181.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.356 hours/ns, 5.516 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    | 180.67     | 180.67     | 180.67     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080145   | 0.080145   | 0.080145   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.49352    | 0.49352    | 0.49352    |   0.0 |  0.27
Other   |            | 0.03978    |            |       |  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:    155388 ave 155388 max 155388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310776 ave 310776 max 310776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310776
Ave neighs/atom = 77.694
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 = 272.95873720329, Press = 2.19443166730373
next a
jump SELF top
variable a loop 2000
run 1000
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 
   32000   -13877.411   -13877.411   -14015.509   -14015.509    267.15992    267.15992    48106.857    48106.857   -312.51089   -312.51089 
   33000   -13871.199   -13871.199   -14015.661   -14015.661    279.47148    279.47148    48049.736    48049.736    1503.4526    1503.4526 
Loop time of 180.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.031 hours/ns, 5.552 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.63     | 179.63     | 179.63     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039964   | 0.039964   | 0.039964   |   0.0 |  0.02
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.40197    | 0.40197    | 0.40197    |   0.0 |  0.22
Other   |            | 0.04014    |            |       |  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:    155437 ave 155437 max 155437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  310874 ave 310874 max 310874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310874
Ave neighs/atom = 77.7185
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48095.5316705346

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0