# 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 = 0.000433922 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_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Cu
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
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    3179.1334    3179.1334 
    1000    -13897.94    -13897.94   -14037.447   -14037.447    269.88527    269.88527    47814.786    47814.786    89.071389    89.071389 
Loop time of 98.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.227 hours/ns, 10.202 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    | 97.235     | 97.235     | 97.235     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14946    | 0.14946    | 0.14946    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.61247    | 0.61247    | 0.61247    |   0.0 |  0.62
Other   |            | 0.01962    |            |       |  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) = 15.01 | 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    -13897.94    -13897.94   -14037.447   -14037.447    269.88527    269.88527    47814.786    47814.786    89.071389    89.071389 
    2000   -13888.825   -13888.825   -14030.082   -14030.082    273.27125    273.27125    47838.507    47838.507   -754.70611   -754.70611 
Loop time of 100.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.036 hours/ns, 9.908 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.36     | 100.36     | 100.36     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11848    | 0.11848    | 0.11848    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.42607    | 0.42607    | 0.42607    |   0.0 |  0.42
Other   |            | 0.01959    |            |       |  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:    155888 ave 155888 max 155888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311776 ave 311776 max 311776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311776
Ave neighs/atom = 77.944
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   -13888.825   -13888.825   -14030.082   -14030.082    273.27125    273.27125    47838.507    47838.507   -754.70611   -754.70611 
    3000   -13893.194   -13893.194   -14032.621   -14032.621    269.73122    269.73122    47808.779    47808.779    116.82758    116.82758 
Loop time of 101.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.174 hours/ns, 9.859 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    | 100.93     | 100.93     | 100.93     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078753   | 0.078753   | 0.078753   |   0.0 |  0.08
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37671    | 0.37671    | 0.37671    |   0.0 |  0.37
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:    155843 ave 155843 max 155843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311686 ave 311686 max 311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 77.9215
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   -13893.194   -13893.194   -14032.621   -14032.621    269.73122    269.73122    47808.779    47808.779    116.82758    116.82758 
    4000   -13896.804   -13896.804   -14036.282   -14036.282    269.82995    269.82995    47786.623    47786.623    466.55411    466.55411 
Loop time of 102.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.449 hours/ns, 9.764 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    | 101.93     | 101.93     | 101.93     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32533    | 0.32533    | 0.32533    |   0.0 |  0.32
Other   |            | 0.03962    |            |       |  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:    155876 ave 155876 max 155876 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311752 ave 311752 max 311752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311752
Ave neighs/atom = 77.938
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   -13896.804   -13896.804   -14036.282   -14036.282    269.82995    269.82995    47786.623    47786.623    466.55411    466.55411 
    5000   -13891.864   -13891.864   -14034.321   -14034.321    275.59347    275.59347      47843.6      47843.6   -1042.4348   -1042.4348 
Loop time of 103.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.843 hours/ns, 9.631 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.37     | 103.37     | 103.37     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078495   | 0.078495   | 0.078495   |   0.0 |  0.08
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.32599    | 0.32599    | 0.32599    |   0.0 |  0.31
Other   |            | 0.0597     |            |       |  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:    155868 ave 155868 max 155868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311736 ave 311736 max 311736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311736
Ave neighs/atom = 77.934
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 = 275.97059831289, Press = 285.960265758096
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   -13891.864   -13891.864   -14034.321   -14034.321    275.59347    275.59347      47843.6      47843.6   -1042.4348   -1042.4348 
    6000   -13892.342   -13892.342   -14035.388   -14035.388    276.73155    276.73155    47752.591    47752.591      1649.01      1649.01 
Loop time of 102.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.434 hours/ns, 9.769 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    | 101.76     | 101.76     | 101.76     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12852    | 0.12852    | 0.12852    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39153    | 0.39153    | 0.39153    |   0.0 |  0.38
Other   |            | 0.07967    |            |       |  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:    155843 ave 155843 max 155843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311686 ave 311686 max 311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 77.9215
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 = 273.064668503031, Press = 49.5614723950245
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   -13892.342   -13892.342   -14035.388   -14035.388    276.73155    276.73155    47752.591    47752.591      1649.01      1649.01 
    7000   -13896.417   -13896.417   -14037.448   -14037.448    272.83354    272.83354    47784.167    47784.167    666.81536    666.81536 
Loop time of 103.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.879 hours/ns, 9.619 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    | 103.36     | 103.36     | 103.36     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098529   | 0.098529   | 0.098529   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.4234     | 0.4234     | 0.4234     |   0.0 |  0.41
Other   |            | 0.07781    |            |       |  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:    155892 ave 155892 max 155892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311784 ave 311784 max 311784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311784
Ave neighs/atom = 77.946
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 = 273.127014173479, Press = -11.0409520779303
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   -13896.417   -13896.417   -14037.448   -14037.448    272.83354    272.83354    47784.167    47784.167    666.81536    666.81536 
    8000   -13894.603   -13894.603   -14034.661   -14034.661    270.95074    270.95074    47837.401    47837.401   -926.78639   -926.78639 
Loop time of 103.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.700 hours/ns, 9.679 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    | 102.68     | 102.68     | 102.68     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15822    | 0.15822    | 0.15822    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44087    | 0.44087    | 0.44087    |   0.0 |  0.43
Other   |            | 0.0396     |            |       |  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:    155895 ave 155895 max 155895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311790 ave 311790 max 311790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311790
Ave neighs/atom = 77.9475
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 = 273.575024923256, Press = 11.2970271331974
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   -13894.603   -13894.603   -14034.661   -14034.661    270.95074    270.95074    47837.401    47837.401   -926.78639   -926.78639 
    9000   -13891.033   -13891.033   -14034.766   -14034.766    278.06163    278.06163     47777.53     47777.53    899.40935    899.40935 
Loop time of 101.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.164 hours/ns, 9.863 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    | 100.78     | 100.78     | 100.78     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078539   | 0.078539   | 0.078539   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47054    | 0.47054    | 0.47054    |   0.0 |  0.46
Other   |            | 0.05979    |            |       |  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:    155850 ave 155850 max 155850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311700 ave 311700 max 311700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311700
Ave neighs/atom = 77.925
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 = 273.788330191317, Press = 8.38043042086984
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   -13891.033   -13891.033   -14034.766   -14034.766    278.06163    278.06163     47777.53     47777.53    899.40935    899.40935 
   10000   -13894.526   -13894.526   -14035.371   -14035.371    272.47445    272.47445    47801.222    47801.222   -4.4406822   -4.4406822 
Loop time of 97.1421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.984 hours/ns, 10.294 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    | 96.592     | 96.592     | 96.592     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057716   | 0.057716   | 0.057716   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38153    | 0.38153    | 0.38153    |   0.0 |  0.39
Other   |            | 0.1106     |            |       |  0.11

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:    155873 ave 155873 max 155873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311746 ave 311746 max 311746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311746
Ave neighs/atom = 77.9365
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 = 273.620841486386, Press = 2.56893650203708
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   -13894.526   -13894.526   -14035.371   -14035.371    272.47445    272.47445    47801.222    47801.222   -4.4406822   -4.4406822 
   11000   -13892.175   -13892.175   -14032.736   -14032.736    271.92511    271.92511    47823.358    47823.358   -399.23368   -399.23368 
Loop time of 95.7014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.584 hours/ns, 10.449 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.16      | 95.16      | 95.16      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098803   | 0.098803   | 0.098803   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38276    | 0.38276    | 0.38276    |   0.0 |  0.40
Other   |            | 0.05989    |            |       |  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:    155869 ave 155869 max 155869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311738 ave 311738 max 311738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311738
Ave neighs/atom = 77.9345
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 = 273.234545778348, Press = 2.71924114495558
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   -13892.175   -13892.175   -14032.736   -14032.736    271.92511    271.92511    47823.358    47823.358   -399.23368   -399.23368 
   12000   -13891.895   -13891.895   -14035.529   -14035.529    277.86891    277.86891     47792.68     47792.68    296.70511    296.70511 
Loop time of 99.0483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.513 hours/ns, 10.096 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.538     | 98.538     | 98.538     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075768   | 0.075768   | 0.075768   |   0.0 |  0.08
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.37462    | 0.37462    | 0.37462    |   0.0 |  0.38
Other   |            | 0.05961    |            |       |  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:    155835 ave 155835 max 155835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311670 ave 311670 max 311670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311670
Ave neighs/atom = 77.9175
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 = 273.262314344988, Press = 3.45610447103103
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   -13891.895   -13891.895   -14035.529   -14035.529    277.86891    277.86891     47792.68     47792.68    296.70511    296.70511 
   13000   -13894.428   -13894.428   -14034.457   -14034.457    270.89613    270.89613    47831.643    47831.643   -912.69546   -912.69546 
Loop time of 97.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.074 hours/ns, 10.260 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.974     | 96.974     | 96.974     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038496   | 0.038496   | 0.038496   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37587    | 0.37587    | 0.37587    |   0.0 |  0.39
Other   |            | 0.07984    |            |       |  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:    155864 ave 155864 max 155864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311728 ave 311728 max 311728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311728
Ave neighs/atom = 77.932
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 = 273.048952880003, Press = -1.32143052284783
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   -13894.428   -13894.428   -14034.457   -14034.457    270.89613    270.89613    47831.643    47831.643   -912.69546   -912.69546 
   14000   -13897.525   -13897.525   -14036.127   -14036.127    268.13416    268.13416    47805.248    47805.248    -53.87682    -53.87682 
Loop time of 97.337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.038 hours/ns, 10.274 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    | 96.737     | 96.737     | 96.737     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098799   | 0.098799   | 0.098799   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4009     | 0.4009     | 0.4009     |   0.0 |  0.41
Other   |            | 0.09991    |            |       |  0.10

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:    155840 ave 155840 max 155840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311680 ave 311680 max 311680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311680
Ave neighs/atom = 77.92
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 = 272.989100615757, Press = 4.78320239162465
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   -13897.525   -13897.525   -14036.127   -14036.127    268.13416    268.13416    47805.248    47805.248    -53.87682    -53.87682 
   15000   -13892.595   -13892.595   -14036.155   -14036.155    277.72798    277.72798    47765.739    47765.739    1087.1886    1087.1886 
Loop time of 97.7671 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.158 hours/ns, 10.228 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.226     | 97.226     | 97.226     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13867    | 0.13867    | 0.13867    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36207    | 0.36207    | 0.36207    |   0.0 |  0.37
Other   |            | 0.03991    |            |       |  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:    155862 ave 155862 max 155862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311724 ave 311724 max 311724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311724
Ave neighs/atom = 77.931
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 = 272.871443841959, Press = 1.50810484167067
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   -13892.595   -13892.595   -14036.155   -14036.155    277.72798    277.72798    47765.739    47765.739    1087.1886    1087.1886 
   16000   -13893.259   -13893.259    -14033.93    -14033.93    272.13724    272.13724    47827.249    47827.249    -676.2678    -676.2678 
Loop time of 99.4772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.633 hours/ns, 10.053 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.986     | 98.986     | 98.986     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03832    | 0.03832    | 0.03832    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41337    | 0.41337    | 0.41337    |   0.0 |  0.42
Other   |            | 0.03977    |            |       |  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:    155870 ave 155870 max 155870 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311740 ave 311740 max 311740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311740
Ave neighs/atom = 77.935
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 = 272.829119127079, Press = -3.08004693798617
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   -13893.259   -13893.259    -14033.93    -14033.93    272.13724    272.13724    47827.249    47827.249    -676.2678    -676.2678 
   17000   -13896.806   -13896.806   -14036.706   -14036.706    270.64556    270.64556    47837.372    47837.372    -986.8738    -986.8738 
Loop time of 98.2415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.289 hours/ns, 10.179 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    | 97.669     | 97.669     | 97.669     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11117    | 0.11117    | 0.11117    |   0.0 |  0.11
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.44113    | 0.44113    | 0.44113    |   0.0 |  0.45
Other   |            | 0.01971    |            |       |  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:    155843 ave 155843 max 155843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311686 ave 311686 max 311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 77.9215
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 = 272.722417004626, Press = 4.68149069364576
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   -13896.806   -13896.806   -14036.706   -14036.706    270.64556    270.64556    47837.372    47837.372    -986.8738    -986.8738 
   18000   -13895.812   -13895.812   -14035.219   -14035.219    269.69197    269.69197    47757.039    47757.039     1405.359     1405.359 
Loop time of 97.6974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.138 hours/ns, 10.236 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    | 97.1       | 97.1       | 97.1       |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41907    | 0.41907    | 0.41907    |   0.0 |  0.43
Other   |            | 0.04981    |            |       |  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:    155871 ave 155871 max 155871 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311742 ave 311742 max 311742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311742
Ave neighs/atom = 77.9355
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 = 272.779222167629, Press = 1.71094407444105
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   -13895.812   -13895.812   -14035.219   -14035.219    269.69197    269.69197    47757.039    47757.039     1405.359     1405.359 
   19000   -13897.241   -13897.241   -14036.576   -14036.576    269.55292    269.55292    47816.111    47816.111   -203.21905   -203.21905 
Loop time of 98.1235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.257 hours/ns, 10.191 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    | 97.644     | 97.644     | 97.644     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11857    | 0.11857    | 0.11857    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32111    | 0.32111    | 0.32111    |   0.0 |  0.33
Other   |            | 0.03966    |            |       |  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:    155881 ave 155881 max 155881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311762 ave 311762 max 311762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311762
Ave neighs/atom = 77.9405
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 = 272.843840326397, Press = -0.71060265013196
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   -13897.241   -13897.241   -14036.576   -14036.576    269.55292    269.55292    47816.111    47816.111   -203.21905   -203.21905 
   20000   -13890.401   -13890.401    -14033.95    -14033.95    277.70521    277.70521    47829.434    47829.434   -567.84257   -567.84257 
Loop time of 97.0196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.950 hours/ns, 10.307 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    | 96.483     | 96.483     | 96.483     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094171   | 0.094171   | 0.094171   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40211    | 0.40211    | 0.40211    |   0.0 |  0.41
Other   |            | 0.03992    |            |       |  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:    155850 ave 155850 max 155850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311700 ave 311700 max 311700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311700
Ave neighs/atom = 77.925
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 = 272.831087950082, Press = 2.52424595983972
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   -13890.401   -13890.401    -14033.95    -14033.95    277.70521    277.70521    47829.434    47829.434   -567.84257   -567.84257 
   21000   -13892.931   -13892.931   -14035.052   -14035.052    274.94319    274.94319    47767.214    47767.214    970.33652    970.33652 
Loop time of 96.6763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.855 hours/ns, 10.344 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.205     | 96.205     | 96.205     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11851    | 0.11851    | 0.11851    |   0.0 |  0.12
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.33308    | 0.33308    | 0.33308    |   0.0 |  0.34
Other   |            | 0.01976    |            |       |  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:    155825 ave 155825 max 155825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311650 ave 311650 max 311650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311650
Ave neighs/atom = 77.9125
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 = 272.771666758926, Press = 2.85298370554336
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   -13892.931   -13892.931   -14035.052   -14035.052    274.94319    274.94319    47767.214    47767.214    970.33652    970.33652 
   22000    -13896.12    -13896.12   -14036.215   -14036.215    271.02377    271.02377    47759.295    47759.295    1193.1281    1193.1281 
Loop time of 97.9452 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 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    | 97.348     | 97.348     | 97.348     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04835    | 0.04835    | 0.04835    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50844    | 0.50844    | 0.50844    |   0.0 |  0.52
Other   |            | 0.03992    |            |       |  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:    155868 ave 155868 max 155868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311736 ave 311736 max 311736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311736
Ave neighs/atom = 77.934
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 = 272.754995997932, Press = -3.11596779452843
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    -13896.12    -13896.12   -14036.215   -14036.215    271.02377    271.02377    47759.295    47759.295    1193.1281    1193.1281 
   23000   -13896.782   -13896.782   -14034.955   -14034.955    267.30603    267.30603    47864.567    47864.567   -1834.3496   -1834.3496 
Loop time of 99.3637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.601 hours/ns, 10.064 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.856     | 98.856     | 98.856     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078261   | 0.078261   | 0.078261   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37025    | 0.37025    | 0.37025    |   0.0 |  0.37
Other   |            | 0.05966    |            |       |  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:    155855 ave 155855 max 155855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311710 ave 311710 max 311710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311710
Ave neighs/atom = 77.9275
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 = 272.782341913497, Press = 0.0430978777368821
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   -13896.782   -13896.782   -14034.955   -14034.955    267.30603    267.30603    47864.567    47864.567   -1834.3496   -1834.3496 
   24000   -13892.684   -13892.684   -14033.504   -14033.504    272.42619    272.42619    47811.657    47811.657   -83.607491   -83.607491 
Loop time of 97.8598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.183 hours/ns, 10.219 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.311     | 97.311     | 97.311     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14855    | 0.14855    | 0.14855    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36094    | 0.36094    | 0.36094    |   0.0 |  0.37
Other   |            | 0.03967    |            |       |  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:    155816 ave 155816 max 155816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311632 ave 311632 max 311632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311632
Ave neighs/atom = 77.908
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 = 272.702807798644, Press = 2.87941386381649
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   -13892.684   -13892.684   -14033.504   -14033.504    272.42619    272.42619    47811.657    47811.657   -83.607491   -83.607491 
   25000   -13890.548   -13890.548   -14035.423   -14035.423    280.27061    280.27061    47787.327    47787.327    631.76315    631.76315 
Loop time of 97.9399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.285     | 97.285     | 97.285     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078598   | 0.078598   | 0.078598   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53706    | 0.53706    | 0.53706    |   0.0 |  0.55
Other   |            | 0.03963    |            |       |  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:    155815 ave 155815 max 155815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311630 ave 311630 max 311630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311630
Ave neighs/atom = 77.9075
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 = 272.686929153516, Press = -0.135930398414167
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   -13890.548   -13890.548   -14035.423   -14035.423    280.27061    280.27061    47787.327    47787.327    631.76315    631.76315 
   26000   -13895.221   -13895.221   -14037.275   -14037.275    274.81365    274.81365     47830.64     47830.64   -760.63618   -760.63618 
Loop time of 97.8759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.188 hours/ns, 10.217 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    | 97.397     | 97.397     | 97.397     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038218   | 0.038218   | 0.038218   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33053    | 0.33053    | 0.33053    |   0.0 |  0.34
Other   |            | 0.1097     |            |       |  0.11

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:    155850 ave 155850 max 155850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311700 ave 311700 max 311700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311700
Ave neighs/atom = 77.925
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 = 272.816430539365, Press = 0.208953762316275
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   -13895.221   -13895.221   -14037.275   -14037.275    274.81365    274.81365     47830.64     47830.64   -760.63618   -760.63618 
   27000   -13892.283   -13892.283   -14033.075   -14033.075    272.37058    272.37058    47823.381    47823.381   -483.39256   -483.39256 
Loop time of 95.6217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.562 hours/ns, 10.458 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.009     | 95.009     | 95.009     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098616   | 0.098616   | 0.098616   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47374    | 0.47374    | 0.47374    |   0.0 |  0.50
Other   |            | 0.04       |            |       |  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:    155867 ave 155867 max 155867 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311734 ave 311734 max 311734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311734
Ave neighs/atom = 77.9335
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 = 272.885381752771, Press = 1.40282682186909
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   -13892.283   -13892.283   -14033.075   -14033.075    272.37058    272.37058    47823.381    47823.381   -483.39256   -483.39256 
   28000   -13887.997   -13887.997   -14029.724   -14029.724    274.18064    274.18064    47813.907    47813.907   -118.77286   -118.77286 
Loop time of 97.9597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.211 hours/ns, 10.208 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    | 97.299     | 97.299     | 97.299     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15874    | 0.15874    | 0.15874    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42198    | 0.42198    | 0.42198    |   0.0 |  0.43
Other   |            | 0.07978    |            |       |  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:    155821 ave 155821 max 155821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311642 ave 311642 max 311642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311642
Ave neighs/atom = 77.9105
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 = 272.931541808529, Press = 1.62626665538045
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   -13887.997   -13887.997   -14029.724   -14029.724    274.18064    274.18064    47813.907    47813.907   -118.77286   -118.77286 
   29000   -13893.971   -13893.971   -14035.737   -14035.737    274.25628    274.25628     47777.27     47777.27    710.98092    710.98092 
Loop time of 115.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.089 hours/ns, 8.657 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    | 114.93     | 114.93     | 114.93     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039047   | 0.039047   | 0.039047   |   0.0 |  0.03
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.42328    | 0.42328    | 0.42328    |   0.0 |  0.37
Other   |            | 0.1224     |            |       |  0.11

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:    155836 ave 155836 max 155836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311672 ave 311672 max 311672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311672
Ave neighs/atom = 77.918
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
47805.8027266189

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0