# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58677.576   -58677.576       -58960       -58960       273.15       273.15    44984.227    44984.227    6705.8298    6705.8298 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90781    271.90781    45234.422    45234.422    3918.1399    3918.1399 
Loop time of 82.7889 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.044 ns/day, 22.997 hours/ns, 12.079 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.239     | 82.239     | 82.239     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11705    | 0.11705    | 0.11705    |   0.0 |  0.14
Output  | 6.14e-05   | 6.14e-05   | 6.14e-05   |   0.0 |  0.00
Modify  | 0.3955     | 0.3955     | 0.3955     |   0.0 |  0.48
Other   |            | 0.03691    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90781    271.90781    45234.422    45234.422    3918.1399    3918.1399 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.704    45241.704    1539.1815    1539.1815 
Loop time of 86.6049 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.998 ns/day, 24.057 hours/ns, 11.547 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.007     | 86.007     | 86.007     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16595    | 0.16595    | 0.16595    |   0.0 |  0.19
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.37472    | 0.37472    | 0.37472    |   0.0 |  0.43
Other   |            | 0.05707    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01613e+06 ave 1.01613e+06 max 1.01613e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016130
Ave neighs/atom = 127.01625
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.704    45241.704    1539.1815    1539.1815 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21442    273.21442    45257.739    45257.739    501.12898    501.12898 
Loop time of 83.4377 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.177 hours/ns, 11.985 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.975     | 82.975     | 82.975     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.13
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.31488    | 0.31488    | 0.31488    |   0.0 |  0.38
Other   |            | 0.0368     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01411e+06 ave 1.01411e+06 max 1.01411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014110
Ave neighs/atom = 126.76375
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) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21442    273.21442    45257.739    45257.739    501.12898    501.12898 
    4000   -58390.042   -58390.042   -58675.104   -58675.104     275.7019     275.7019    45260.751    45260.751   -179.36818   -179.36818 
Loop time of 82.4964 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.916 hours/ns, 12.122 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.931     | 81.931     | 81.931     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095766   | 0.095766   | 0.095766   |   0.0 |  0.12
Output  | 6.03e-05   | 6.03e-05   | 6.03e-05   |   0.0 |  0.00
Modify  | 0.40306    | 0.40306    | 0.40306    |   0.0 |  0.49
Other   |            | 0.06692    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01307e+06 ave 1.01307e+06 max 1.01307e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013074
Ave neighs/atom = 126.63425
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) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58390.042   -58390.042   -58675.104   -58675.104     275.7019     275.7019    45260.751    45260.751   -179.36818   -179.36818 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13726    274.13726     45262.87     45262.87   -569.62584   -569.62584 
Loop time of 81.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.054 ns/day, 22.761 hours/ns, 12.204 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.408     | 81.408     | 81.408     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.14
Output  | 5.36e-05   | 5.36e-05   | 5.36e-05   |   0.0 |  0.00
Modify  | 0.38121    | 0.38121    | 0.38121    |   0.0 |  0.47
Other   |            | 0.03706    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012830
Ave neighs/atom = 126.60375
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 = 272.991584950232, Press = 685.173797473122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13726    274.13726     45262.87     45262.87   -569.62584   -569.62584 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29445    278.29445    45288.299    45288.299   -2617.5968   -2617.5968 
Loop time of 83.9504 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.029 ns/day, 23.320 hours/ns, 11.912 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.376     | 83.376     | 83.376     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.15
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.40844    | 0.40844    | 0.40844    |   0.0 |  0.49
Other   |            | 0.03732    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01277e+06 ave 1.01277e+06 max 1.01277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012774
Ave neighs/atom = 126.59675
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 = 272.84404494621, Press = 76.7225949503771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29445    278.29445    45288.299    45288.299   -2617.5968   -2617.5968 
    7000   -58395.997   -58395.997    -58677.24    -58677.24     272.0076     272.0076    45293.407    45293.407    -3488.709    -3488.709 
Loop time of 83.0933 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.040 ns/day, 23.081 hours/ns, 12.035 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.527     | 82.527     | 82.527     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095362   | 0.095362   | 0.095362   |   0.0 |  0.11
Output  | 0.020124   | 0.020124   | 0.020124   |   0.0 |  0.02
Modify  | 0.39421    | 0.39421    | 0.39421    |   0.0 |  0.47
Other   |            | 0.05709    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01160e+06 ave  1.0116e+06 max  1.0116e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011602
Ave neighs/atom = 126.45025
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 = 273.005753284539, Press = 26.2067072249308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58395.997   -58395.997    -58677.24    -58677.24     272.0076     272.0076    45293.407    45293.407    -3488.709    -3488.709 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95318    273.95318    45281.573    45281.573   -1954.3271   -1954.3271 
Loop time of 82.3795 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.883 hours/ns, 12.139 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.843     | 81.843     | 81.843     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08089    | 0.08089    | 0.08089    |   0.0 |  0.10
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.40682    | 0.40682    | 0.40682    |   0.0 |  0.49
Other   |            | 0.04891    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01151e+06 ave 1.01151e+06 max 1.01151e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011512
Ave neighs/atom = 126.43900
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 = 273.117361536372, Press = 7.52669586912684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95318    273.95318    45281.573    45281.573   -1954.3271   -1954.3271 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36442    272.36442    45269.479    45269.479   -1015.7631   -1015.7631 
Loop time of 83.2326 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.120 hours/ns, 12.015 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.718     | 82.718     | 82.718     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095301   | 0.095301   | 0.095301   |   0.0 |  0.11
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.38258    | 0.38258    | 0.38258    |   0.0 |  0.46
Other   |            | 0.03683    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01214e+06 ave 1.01214e+06 max 1.01214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012138
Ave neighs/atom = 126.51725
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 = 273.036381852653, Press = 3.33405961577491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36442    272.36442    45269.479    45269.479   -1015.7631   -1015.7631 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27837    273.27837    45267.024    45267.024   -961.12708   -961.12708 
Loop time of 80.8742 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.068 ns/day, 22.465 hours/ns, 12.365 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.34      | 80.34      | 80.34      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074949   | 0.074949   | 0.074949   |   0.0 |  0.09
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.40212    | 0.40212    | 0.40212    |   0.0 |  0.50
Other   |            | 0.05696    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01262e+06 ave 1.01262e+06 max 1.01262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012622
Ave neighs/atom = 126.57775
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 = 273.126669633062, Press = -0.272981231646213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27837    273.27837    45267.024    45267.024   -961.12708   -961.12708 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58105    274.58105    45266.255    45266.255   -320.30512   -320.30512 
Loop time of 81.4006 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.061 ns/day, 22.611 hours/ns, 12.285 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.889     | 80.889     | 80.889     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075415   | 0.075415   | 0.075415   |   0.0 |  0.09
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.39348    | 0.39348    | 0.39348    |   0.0 |  0.48
Other   |            | 0.04285    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01281e+06 ave 1.01281e+06 max 1.01281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012812
Ave neighs/atom = 126.60150
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 = 273.109471540977, Press = -2.53259984116311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58105    274.58105    45266.255    45266.255   -320.30512   -320.30512 
   12000   -58392.596   -58392.596   -58674.271   -58674.271    272.42585    272.42585    45254.759    45254.759    456.45374    456.45374 
Loop time of 81.0267 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.066 ns/day, 22.507 hours/ns, 12.342 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.481     | 80.481     | 80.481     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095462   | 0.095462   | 0.095462   |   0.0 |  0.12
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.38262    | 0.38262    | 0.38262    |   0.0 |  0.47
Other   |            | 0.06707    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01321e+06 ave 1.01321e+06 max 1.01321e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013214
Ave neighs/atom = 126.65175
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 = 273.239329379188, Press = -3.89513917755139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58392.596   -58392.596   -58674.271   -58674.271    272.42585    272.42585    45254.759    45254.759    456.45374    456.45374 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76413    276.76413     45245.42     45245.42    1308.4349    1308.4349 
Loop time of 83.0357 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.041 ns/day, 23.065 hours/ns, 12.043 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.501     | 82.501     | 82.501     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097847   | 0.097847   | 0.097847   |   0.0 |  0.12
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.36874    | 0.36874    | 0.36874    |   0.0 |  0.44
Other   |            | 0.06766    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01372e+06 ave 1.01372e+06 max 1.01372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013724
Ave neighs/atom = 126.71550
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 = 273.330301238904, Press = -4.23138150443561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76413    276.76413     45245.42     45245.42    1308.4349    1308.4349 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43111    272.43111    45235.452    45235.452    2301.0857    2301.0857 
Loop time of 84.0609 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.028 ns/day, 23.350 hours/ns, 11.896 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.585     | 83.585     | 83.585     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075224   | 0.075224   | 0.075224   |   0.0 |  0.09
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.343      | 0.343      | 0.343      |   0.0 |  0.41
Other   |            | 0.05713    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01358e+06 ave 1.01358e+06 max 1.01358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013576
Ave neighs/atom = 126.69700
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 = 273.298550870844, Press = -1.89722830107811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58392.619   -58392.619     -58674.3     -58674.3    272.43111    272.43111    45235.452    45235.452    2301.0857    2301.0857 
   15000   -58389.032   -58389.032    -58669.61    -58669.61    271.36405    271.36405    45230.418    45230.418    3003.3567    3003.3567 
Loop time of 84.8638 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.018 ns/day, 23.573 hours/ns, 11.784 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.367     | 84.367     | 84.367     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076445   | 0.076445   | 0.076445   |   0.0 |  0.09
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.36268    | 0.36268    | 0.36268    |   0.0 |  0.43
Other   |            | 0.05798    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01444e+06 ave 1.01444e+06 max 1.01444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014440
Ave neighs/atom = 126.80500
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 = 273.305768753049, Press = 1.27019541656318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58389.032   -58389.032    -58669.61    -58669.61    271.36405    271.36405    45230.418    45230.418    3003.3567    3003.3567 
   16000   -58397.976   -58397.976   -58677.208   -58677.208    270.06371    270.06371     45227.37     45227.37    2816.7616    2816.7616 
Loop time of 84.1137 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.365 hours/ns, 11.889 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.466     | 83.466     | 83.466     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096012   | 0.096012   | 0.096012   |   0.0 |  0.11
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.51488    | 0.51488    | 0.51488    |   0.0 |  0.61
Other   |            | 0.037      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01488e+06 ave 1.01488e+06 max 1.01488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014876
Ave neighs/atom = 126.85950
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 = 273.197636247149, Press = 3.28120217833979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58397.976   -58397.976   -58677.208   -58677.208    270.06371    270.06371     45227.37     45227.37    2816.7616    2816.7616 
   17000   -58392.838   -58392.838   -58672.098   -58672.098    270.09001    270.09001    45236.825    45236.825    2211.6016    2211.6016 
Loop time of 82.1385 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.052 ns/day, 22.816 hours/ns, 12.175 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.626     | 81.626     | 81.626     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089636   | 0.089636   | 0.089636   |   0.0 |  0.11
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.38517    | 0.38517    | 0.38517    |   0.0 |  0.47
Other   |            | 0.03731    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01439e+06 ave 1.01439e+06 max 1.01439e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014392
Ave neighs/atom = 126.79900
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 = 273.19352198263, Press = 4.62651645455116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58392.838   -58392.838   -58672.098   -58672.098    270.09001    270.09001    45236.825    45236.825    2211.6016    2211.6016 
   18000   -58386.958   -58386.958   -58672.564   -58672.564    276.22775    276.22775    45247.766    45247.766    1309.7624    1309.7624 
Loop time of 80.8744 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.068 ns/day, 22.465 hours/ns, 12.365 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.397     | 80.397     | 80.397     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076508   | 0.076508   | 0.076508   |   0.0 |  0.09
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.36357    | 0.36357    | 0.36357    |   0.0 |  0.45
Other   |            | 0.03693    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01471e+06 ave 1.01471e+06 max 1.01471e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014712
Ave neighs/atom = 126.83900
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 = 273.211159658299, Press = 5.61911029707485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58386.958   -58386.958   -58672.564   -58672.564    276.22775    276.22775    45247.766    45247.766    1309.7624    1309.7624 
   19000   -58391.493   -58391.493   -58677.308   -58677.308    276.43018    276.43018    45254.063    45254.063    377.85518    377.85518 
Loop time of 82.1881 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.051 ns/day, 22.830 hours/ns, 12.167 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.562     | 81.562     | 81.562     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11608    | 0.11608    | 0.11608    |   0.0 |  0.14
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.45272    | 0.45272    | 0.45272    |   0.0 |  0.55
Other   |            | 0.05729    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01370e+06 ave  1.0137e+06 max  1.0137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013700
Ave neighs/atom = 126.71250
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 = 273.256982125539, Press = 5.78024110717262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58391.493   -58391.493   -58677.308   -58677.308    276.43018    276.43018    45254.063    45254.063    377.85518    377.85518 
   20000   -58388.782   -58388.782   -58677.443   -58677.443    279.18179    279.18179     45266.77     45266.77   -841.94109   -841.94109 
Loop time of 82.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.054 ns/day, 22.780 hours/ns, 12.194 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.453     | 81.453     | 81.453     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075663   | 0.075663   | 0.075663   |   0.0 |  0.09
Output  | 5.28e-05   | 5.28e-05   | 5.28e-05   |   0.0 |  0.00
Modify  | 0.42247    | 0.42247    | 0.42247    |   0.0 |  0.52
Other   |            | 0.05666    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013114
Ave neighs/atom = 126.63925
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 = 273.186013040908, Press = 6.32201350662828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58388.782   -58388.782   -58677.443   -58677.443    279.18179    279.18179     45266.77     45266.77   -841.94109   -841.94109 
   21000   -58395.469   -58395.469   -58674.823   -58674.823    270.18111    270.18111    45275.883    45275.883   -1721.1253   -1721.1253 
Loop time of 83.3671 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.158 hours/ns, 11.995 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.785     | 82.785     | 82.785     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10263    | 0.10263    | 0.10263    |   0.0 |  0.12
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.44248    | 0.44248    | 0.44248    |   0.0 |  0.53
Other   |            | 0.03711    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012236
Ave neighs/atom = 126.52950
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 = 273.137146982701, Press = 5.07660891242692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58395.469   -58395.469   -58674.823   -58674.823    270.18111    270.18111    45275.883    45275.883   -1721.1253   -1721.1253 
   22000   -58387.007   -58387.007   -58669.385   -58669.385    273.10563    273.10563     45279.98     45279.98   -1754.6123   -1754.6123 
Loop time of 74.7941 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.155 ns/day, 20.776 hours/ns, 13.370 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.28      | 74.28      | 74.28      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095285   | 0.095285   | 0.095285   |   0.0 |  0.13
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.3615     | 0.3615     | 0.3615     |   0.0 |  0.48
Other   |            | 0.05757    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01213e+06 ave 1.01213e+06 max 1.01213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012130
Ave neighs/atom = 126.51625
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 = 273.13706650337, Press = 2.85054567980265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58387.007   -58387.007   -58669.385   -58669.385    273.10563    273.10563     45279.98     45279.98   -1754.6123   -1754.6123 
   23000   -58393.066   -58393.066    -58675.08    -58675.08    272.75383    272.75383    45271.324    45271.324   -1277.9324   -1277.9324 
Loop time of 74.7031 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.157 ns/day, 20.751 hours/ns, 13.386 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.228     | 74.228     | 74.228     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074744   | 0.074744   | 0.074744   |   0.0 |  0.10
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.3634     | 0.3634     | 0.3634     |   0.0 |  0.49
Other   |            | 0.03683    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01254e+06 ave 1.01254e+06 max 1.01254e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012542
Ave neighs/atom = 126.56775
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 = 273.186388595326, Press = 1.38941934420071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58393.066   -58393.066    -58675.08    -58675.08    272.75383    272.75383    45271.324    45271.324   -1277.9324   -1277.9324 
   24000    -58383.84    -58383.84    -58673.62    -58673.62    280.26521    280.26521    45272.386    45272.386   -993.63976   -993.63976 
Loop time of 74.5095 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.697 hours/ns, 13.421 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.018     | 74.018     | 74.018     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075038   | 0.075038   | 0.075038   |   0.0 |  0.10
Output  | 5.82e-05   | 5.82e-05   | 5.82e-05   |   0.0 |  0.00
Modify  | 0.37857    | 0.37857    | 0.37857    |   0.0 |  0.51
Other   |            | 0.03752    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01193e+06 ave 1.01193e+06 max 1.01193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011934
Ave neighs/atom = 126.49175
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 = 273.197225176868, Press = 1.29255775600106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58383.84    -58383.84    -58673.62    -58673.62    280.26521    280.26521    45272.386    45272.386   -993.63976   -993.63976 
   25000   -58394.142   -58394.142   -58676.247   -58676.247    272.84154    272.84154    45266.405    45266.405   -807.85752   -807.85752 
Loop time of 73.0291 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.183 ns/day, 20.286 hours/ns, 13.693 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.559     | 72.559     | 72.559     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082224   | 0.082224   | 0.082224   |   0.0 |  0.11
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.35066    | 0.35066    | 0.35066    |   0.0 |  0.48
Other   |            | 0.037      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01229e+06 ave 1.01229e+06 max 1.01229e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012288
Ave neighs/atom = 126.53600
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 = 273.248159901334, Press = 0.950903306933817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58394.142   -58394.142   -58676.247   -58676.247    272.84154    272.84154    45266.405    45266.405   -807.85752   -807.85752 
   26000   -58387.665   -58387.665   -58670.086   -58670.086    273.14629    273.14629    45267.041    45267.041   -417.77701   -417.77701 
Loop time of 75.074 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.151 ns/day, 20.854 hours/ns, 13.320 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.54      | 74.54      | 74.54      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077662   | 0.077662   | 0.077662   |   0.0 |  0.10
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.419      | 0.419      | 0.419      |   0.0 |  0.56
Other   |            | 0.03718    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01270e+06 ave  1.0127e+06 max  1.0127e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012704
Ave neighs/atom = 126.58800
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 = 273.27009505048, Press = 0.62953853849392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58387.665   -58387.665   -58670.086   -58670.086    273.14629    273.14629    45267.041    45267.041   -417.77701   -417.77701 
   27000   -58395.553   -58395.553   -58675.406   -58675.406    270.66356    270.66356    45258.657    45258.657   -111.54229   -111.54229 
Loop time of 73.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.171 ns/day, 20.489 hours/ns, 13.557 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.259     | 73.259     | 73.259     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095839   | 0.095839   | 0.095839   |   0.0 |  0.13
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.36922    | 0.36922    | 0.36922    |   0.0 |  0.50
Other   |            | 0.0365     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01285e+06 ave 1.01285e+06 max 1.01285e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012852
Ave neighs/atom = 126.60650
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 = 273.270690142572, Press = 0.541452325693546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58395.553   -58395.553   -58675.406   -58675.406    270.66356    270.66356    45258.657    45258.657   -111.54229   -111.54229 
   28000    -58392.03    -58392.03    -58676.87    -58676.87    275.48676    275.48676    45254.211    45254.211    300.83499    300.83499 
Loop time of 72.5788 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.190 ns/day, 20.161 hours/ns, 13.778 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.128     | 72.128     | 72.128     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091093   | 0.091093   | 0.091093   |   0.0 |  0.13
Output  | 6.62e-05   | 6.62e-05   | 6.62e-05   |   0.0 |  0.00
Modify  | 0.32286    | 0.32286    | 0.32286    |   0.0 |  0.44
Other   |            | 0.03686    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013114
Ave neighs/atom = 126.63925
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
45259.9154892165

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0