# 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 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
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 = 0.002 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_KimLee_2008_TiC__MO_134206624109_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 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    44984.228    44984.228    6705.9555    6705.9555 
    1000    -58370.61    -58370.61    -58651.75    -58651.75    271.90783    271.90783    45234.422    45234.422    3918.1346    3918.1346 
Loop time of 176.502 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 49.028 hours/ns, 5.666 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    | 175.97     | 175.97     | 175.97     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086742   | 0.086742   | 0.086742   |   0.0 |  0.05
Output  | 0.0001106  | 0.0001106  | 0.0001106  |   0.0 |  0.00
Modify  | 0.41119    | 0.41119    | 0.41119    |   0.0 |  0.23
Other   |            | 0.03714    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.52000e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190.00000
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) = 11.89 | 11.89 | 11.89 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    271.90783    271.90783    45234.422    45234.422    3918.1346    3918.1346 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43862    265.43862    45241.704    45241.704    1539.1861    1539.1861 
Loop time of 188.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.471 hours/ns, 5.294 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    | 188.34     | 188.34     | 188.34     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086858   | 0.086858   | 0.086858   |   0.0 |  0.05
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.42767    | 0.42767    | 0.42767    |   0.0 |  0.23
Other   |            | 0.03733    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.54282e+06 ave 1.54282e+06 max 1.54282e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542816
Ave neighs/atom = 192.85200
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) = 11.89 | 11.89 | 11.89 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    265.43862    265.43862    45241.704    45241.704    1539.1861    1539.1861 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21444    273.21444    45257.739    45257.739    501.13051    501.13051 
Loop time of 186.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.893 hours/ns, 5.353 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    | 186.25     | 186.25     | 186.25     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10843    | 0.10843    | 0.10843    |   0.0 |  0.06
Output  | 6e-05      | 6e-05      | 6e-05      |   0.0 |  0.00
Modify  | 0.39671    | 0.39671    | 0.39671    |   0.0 |  0.21
Other   |            | 0.05725    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53933e+06 ave 1.53933e+06 max 1.53933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539328
Ave neighs/atom = 192.41600
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) = 11.89 | 11.89 | 11.89 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    273.21444    273.21444    45257.739    45257.739    501.13051    501.13051 
    4000   -58390.042   -58390.042   -58675.104   -58675.104     275.7019     275.7019    45260.751    45260.751   -179.36703   -179.36703 
Loop time of 181.769 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.491 hours/ns, 5.502 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.23     | 181.23     | 181.23     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13472    | 0.13472    | 0.13472    |   0.0 |  0.07
Output  | 5.99e-05   | 5.99e-05   | 5.99e-05   |   0.0 |  0.00
Modify  | 0.36919    | 0.36919    | 0.36919    |   0.0 |  0.20
Other   |            | 0.03829    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53875e+06 ave 1.53875e+06 max 1.53875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538746
Ave neighs/atom = 192.34325
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) = 11.89 | 11.89 | 11.89 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   -179.36703   -179.36703 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13727    274.13727     45262.87     45262.87   -569.63715   -569.63715 
Loop time of 186.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.918 hours/ns, 5.350 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    | 186.31     | 186.31     | 186.31     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.07
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.43478    | 0.43478    | 0.43478    |   0.0 |  0.23
Other   |            | 0.03844    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53827e+06 ave 1.53827e+06 max 1.53827e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538268
Ave neighs/atom = 192.28350
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 = 272.991587162531, Press = 685.182252060057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    274.13727    274.13727     45262.87     45262.87   -569.63715   -569.63715 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29448    278.29448    45288.299    45288.299   -2617.6324   -2617.6324 
Loop time of 189.013 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.504 hours/ns, 5.291 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.46     | 188.46     | 188.46     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085711   | 0.085711   | 0.085711   |   0.0 |  0.05
Output  | 5.28e-05   | 5.28e-05   | 5.28e-05   |   0.0 |  0.00
Modify  | 0.37275    | 0.37275    | 0.37275    |   0.0 |  0.20
Other   |            | 0.09722    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53832e+06 ave 1.53832e+06 max 1.53832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538320
Ave neighs/atom = 192.29000
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 = 272.844046284216, Press = 76.7232209548902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    278.29448    278.29448    45288.299    45288.299   -2617.6324   -2617.6324 
    7000   -58395.997   -58395.997   -58677.239   -58677.239     272.0075     272.0075    45293.407    45293.407   -3488.7215   -3488.7215 
Loop time of 191.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.451 ns/day, 53.230 hours/ns, 5.218 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.16     | 191.16     | 191.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08591    | 0.08591    | 0.08591    |   0.0 |  0.04
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.34064    | 0.34064    | 0.34064    |   0.0 |  0.18
Other   |            | 0.03737    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53757e+06 ave 1.53757e+06 max 1.53757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537566
Ave neighs/atom = 192.19575
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 = 273.005752974949, Press = 26.2065989540995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58677.239   -58677.239     272.0075     272.0075    45293.407    45293.407   -3488.7215   -3488.7215 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95335    273.95335    45281.572    45281.572     -1954.29     -1954.29 
Loop time of 181.648 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.458 hours/ns, 5.505 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    | 181.11     | 181.11     | 181.11     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10605    | 0.10605    | 0.10605    |   0.0 |  0.06
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.39031    | 0.39031    | 0.39031    |   0.0 |  0.21
Other   |            | 0.03722    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53736e+06 ave 1.53736e+06 max 1.53736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537356
Ave neighs/atom = 192.16950
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 = 273.117361939726, Press = 7.52659725382324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    273.95335    273.95335    45281.572    45281.572     -1954.29     -1954.29 
    9000   -58392.054   -58392.054   -58673.666   -58673.666     272.3647     272.3647    45269.479    45269.479   -1015.7581   -1015.7581 
Loop time of 189.874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.455 ns/day, 52.743 hours/ns, 5.267 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.35     | 189.35     | 189.35     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10601    | 0.10601    | 0.10601    |   0.0 |  0.06
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.37981    | 0.37981    | 0.37981    |   0.0 |  0.20
Other   |            | 0.03716    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53820e+06 ave  1.5382e+06 max  1.5382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538204
Ave neighs/atom = 192.27550
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 = 273.036381906731, Press = 3.33411014587077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58673.666   -58673.666     272.3647     272.3647    45269.479    45269.479   -1015.7581   -1015.7581 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27899    273.27899    45267.024    45267.024   -961.12707   -961.12707 
Loop time of 181.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.477 ns/day, 50.313 hours/ns, 5.521 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.55     | 180.55     | 180.55     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095917   | 0.095917   | 0.095917   |   0.0 |  0.05
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.4414     | 0.4414     | 0.4414     |   0.0 |  0.24
Other   |            | 0.0372     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53820e+06 ave  1.5382e+06 max  1.5382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538202
Ave neighs/atom = 192.27525
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 = 273.126669375786, Press = -0.273276667792054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    273.27899    273.27899    45267.024    45267.024   -961.12707   -961.12707 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58084    274.58084    45266.256    45266.256   -320.39953   -320.39953 
Loop time of 185.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.540 hours/ns, 5.390 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    | 185.07     | 185.07     | 185.07     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086633   | 0.086633   | 0.086633   |   0.0 |  0.05
Output  | 3.87e-05   | 3.87e-05   | 3.87e-05   |   0.0 |  0.00
Modify  | 0.35206    | 0.35206    | 0.35206    |   0.0 |  0.19
Other   |            | 0.03798    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53808e+06 ave 1.53808e+06 max 1.53808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538082
Ave neighs/atom = 192.26025
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 = 273.109478439899, Press = -2.5327550901136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    274.58084    274.58084    45266.256    45266.256   -320.39953   -320.39953 
   12000   -58392.596   -58392.596   -58674.273   -58674.273    272.42779    272.42779     45254.76     45254.76    456.36066    456.36066 
Loop time of 186.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.667 hours/ns, 5.376 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    | 185.51     | 185.51     | 185.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085855   | 0.085855   | 0.085855   |   0.0 |  0.05
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.36396    | 0.36396    | 0.36396    |   0.0 |  0.20
Other   |            | 0.03757    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53888e+06 ave 1.53888e+06 max 1.53888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538880
Ave neighs/atom = 192.36000
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 = 273.239335935161, Press = -3.89549369633579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58674.273   -58674.273    272.42779    272.42779     45254.76     45254.76    456.36066    456.36066 
   13000   -58390.219   -58390.219    -58676.38    -58676.38    276.76447    276.76447     45245.42     45245.42     1308.424     1308.424 
Loop time of 189.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.456 ns/day, 52.598 hours/ns, 5.281 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    | 188.87     | 188.87     | 188.87     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086397   | 0.086397   | 0.086397   |   0.0 |  0.05
Output  | 5.05e-05   | 5.05e-05   | 5.05e-05   |   0.0 |  0.00
Modify  | 0.36059    | 0.36059    | 0.36059    |   0.0 |  0.19
Other   |            | 0.03724    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53895e+06 ave 1.53895e+06 max 1.53895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538950
Ave neighs/atom = 192.36875
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 = 273.330317743422, Press = -4.23158215103308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    276.76447    276.76447     45245.42     45245.42     1308.424     1308.424 
   14000    -58392.62    -58392.62     -58674.3     -58674.3    272.43031    272.43031     45235.45     45235.45    2301.2318    2301.2318 
Loop time of 187.025 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.952 hours/ns, 5.347 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    | 186.57     | 186.57     | 186.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086808   | 0.086808   | 0.086808   |   0.0 |  0.05
Output  | 4.94e-05   | 4.94e-05   | 4.94e-05   |   0.0 |  0.00
Modify  | 0.32431    | 0.32431    | 0.32431    |   0.0 |  0.17
Other   |            | 0.03946    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53875e+06 ave 1.53875e+06 max 1.53875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538746
Ave neighs/atom = 192.34325
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 = 273.298565613394, Press = -1.89641206327725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58392.62    -58392.62     -58674.3     -58674.3    272.43031    272.43031     45235.45     45235.45    2301.2318    2301.2318 
   15000   -58389.032   -58389.032   -58669.619   -58669.619    271.37295    271.37295    45230.419    45230.419    3002.7546    3002.7546 
Loop time of 184.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.292 hours/ns, 5.416 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    | 184.09     | 184.09     | 184.09     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10668    | 0.10668    | 0.10668    |   0.0 |  0.06
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.41063    | 0.41063    | 0.41063    |   0.0 |  0.22
Other   |            | 0.03758    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.54004e+06 ave 1.54004e+06 max 1.54004e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540038
Ave neighs/atom = 192.50475
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 = 273.305790060539, Press = 1.27158891246133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58669.619   -58669.619    271.37295    271.37295    45230.419    45230.419    3002.7546    3002.7546 
   16000   -58397.979   -58397.979   -58677.199   -58677.199    270.05184    270.05184    45227.369    45227.369    2817.6585    2817.6585 
Loop time of 186.663 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.851 hours/ns, 5.357 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.15     | 186.15     | 186.15     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10425    | 0.10425    | 0.10425    |   0.0 |  0.06
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.37371    | 0.37371    | 0.37371    |   0.0 |  0.20
Other   |            | 0.03717    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.54043e+06 ave 1.54043e+06 max 1.54043e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540430
Ave neighs/atom = 192.55375
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 = 273.197690805082, Press = 3.28357026395337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58397.979   -58397.979   -58677.199   -58677.199    270.05184    270.05184    45227.369    45227.369    2817.6585    2817.6585 
   17000   -58392.834   -58392.834   -58672.097   -58672.097    270.09329    270.09329    45236.824    45236.824    2212.2021    2212.2021 
Loop time of 185.766 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.602 hours/ns, 5.383 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.25     | 185.25     | 185.25     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093353   | 0.093353   | 0.093353   |   0.0 |  0.05
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.38161    | 0.38161    | 0.38161    |   0.0 |  0.21
Other   |            | 0.03728    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53963e+06 ave 1.53963e+06 max 1.53963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539630
Ave neighs/atom = 192.45375
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 = 273.193540446007, Press = 4.62935794162481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58392.834   -58392.834   -58672.097   -58672.097    270.09329    270.09329    45236.824    45236.824    2212.2021    2212.2021 
   18000   -58386.964   -58386.964   -58672.563   -58672.563    276.22126    276.22126    45247.785    45247.785    1308.2626    1308.2626 
Loop time of 188.604 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.390 hours/ns, 5.302 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    | 188.02     | 188.02     | 188.02     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.08
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.38738    | 0.38738    | 0.38738    |   0.0 |  0.21
Other   |            | 0.04803    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53999e+06 ave 1.53999e+06 max 1.53999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539986
Ave neighs/atom = 192.49825
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 = 273.21106416553, Press = 5.61926016596886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58386.964   -58386.964   -58672.563   -58672.563    276.22126    276.22126    45247.785    45247.785    1308.2626    1308.2626 
   19000   -58391.506   -58391.506     -58677.3     -58677.3    276.40928    276.40928    45254.094    45254.094    375.18416    375.18416 
Loop time of 185.515 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.532 hours/ns, 5.390 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.99     | 184.99     | 184.99     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086089   | 0.086089   | 0.086089   |   0.0 |  0.05
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.39991    | 0.39991    | 0.39991    |   0.0 |  0.22
Other   |            | 0.03708    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53885e+06 ave 1.53885e+06 max 1.53885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538852
Ave neighs/atom = 192.35650
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 = 273.256909859282, Press = 5.77004299161986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58391.506   -58391.506     -58677.3     -58677.3    276.40928    276.40928    45254.094    45254.094    375.18416    375.18416 
   20000   -58388.787   -58388.787   -58677.451   -58677.451    279.18462    279.18462    45266.702    45266.702   -835.83644   -835.83644 
Loop time of 186.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.896 hours/ns, 5.353 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.3      | 186.3      | 186.3      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085843   | 0.085843   | 0.085843   |   0.0 |  0.05
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.40122    | 0.40122    | 0.40122    |   0.0 |  0.21
Other   |            | 0.03711    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53866e+06 ave 1.53866e+06 max 1.53866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538660
Ave neighs/atom = 192.33250
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 = 273.185437775895, Press = 6.31579165180197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58388.787   -58388.787   -58677.451   -58677.451    279.18462    279.18462    45266.702    45266.702   -835.83644   -835.83644 
   21000   -58395.623   -58395.623   -58674.835   -58674.835    270.04338    270.04338    45275.736    45275.736   -1711.1737   -1711.1737 
Loop time of 179.987 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.480 ns/day, 49.996 hours/ns, 5.556 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.42     | 179.42     | 179.42     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11633    | 0.11633    | 0.11633    |   0.0 |  0.06
Output  | 8.43e-05   | 8.43e-05   | 8.43e-05   |   0.0 |  0.00
Modify  | 0.41216    | 0.41216    | 0.41216    |   0.0 |  0.23
Other   |            | 0.03758    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53795e+06 ave 1.53795e+06 max 1.53795e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537952
Ave neighs/atom = 192.24400
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 = 273.135934005957, Press = 5.07995951598443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58395.623   -58395.623   -58674.835   -58674.835    270.04338    270.04338    45275.736    45275.736   -1711.1737   -1711.1737 
   22000   -58387.446   -58387.446   -58669.753   -58669.753    273.03733    273.03733    45279.797    45279.797   -1762.4681   -1762.4681 
Loop time of 166.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.150 hours/ns, 6.019 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.62     | 165.62     | 165.62     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095253   | 0.095253   | 0.095253   |   0.0 |  0.06
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.37999    | 0.37999    | 0.37999    |   0.0 |  0.23
Other   |            | 0.04344    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53743e+06 ave 1.53743e+06 max 1.53743e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537432
Ave neighs/atom = 192.17900
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 = 273.133029738328, Press = 2.84550139007708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58387.446   -58387.446   -58669.753   -58669.753    273.03733    273.03733    45279.797    45279.797   -1762.4681   -1762.4681 
   23000   -58393.944   -58393.944    -58675.41    -58675.41    272.22335    272.22335    45271.201    45271.201   -1307.1288   -1307.1288 
Loop time of 170.217 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.508 ns/day, 47.282 hours/ns, 5.875 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.71     | 169.71     | 169.71     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087027   | 0.087027   | 0.087027   |   0.0 |  0.05
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.38201    | 0.38201    | 0.38201    |   0.0 |  0.22
Other   |            | 0.03755    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53830e+06 ave  1.5383e+06 max  1.5383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538302
Ave neighs/atom = 192.28775
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 = 273.150082872134, Press = 1.43684657620748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58393.944   -58393.944    -58675.41    -58675.41    272.22335    272.22335    45271.201    45271.201   -1307.1288   -1307.1288 
   24000   -58381.865   -58381.865   -58672.451   -58672.451     281.0443     281.0443    45273.717    45273.717   -1028.0282   -1028.0282 
Loop time of 161.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.536 ns/day, 44.769 hours/ns, 6.205 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.66     | 160.66     | 160.66     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086433   | 0.086433   | 0.086433   |   0.0 |  0.05
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.3452     | 0.3452     | 0.3452     |   0.0 |  0.21
Other   |            | 0.07773    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53751e+06 ave 1.53751e+06 max 1.53751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537510
Ave neighs/atom = 192.18875
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 = 273.19039371086, Press = 1.14472736091449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58381.865   -58381.865   -58672.451   -58672.451     281.0443     281.0443    45273.717    45273.717   -1028.0282   -1028.0282 
   25000   -58391.138   -58391.138   -58674.509   -58674.509    274.06596    274.06596    45266.999    45266.999   -712.12527   -712.12527 
Loop time of 162.787 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.531 ns/day, 45.219 hours/ns, 6.143 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.31     | 162.31     | 162.31     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08664    | 0.08664    | 0.08664    |   0.0 |  0.05
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.3503     | 0.3503     | 0.3503     |   0.0 |  0.22
Other   |            | 0.03744    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53830e+06 ave  1.5383e+06 max  1.5383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538298
Ave neighs/atom = 192.28725
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 = 273.22554722476, Press = 0.892263260339196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58391.138   -58391.138   -58674.509   -58674.509    274.06596    274.06596    45266.999    45266.999   -712.12527   -712.12527 
   26000   -58389.583   -58389.583   -58671.492   -58671.492    272.65208    272.65208    45264.493    45264.493   -301.85957   -301.85957 
Loop time of 163.311 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.529 ns/day, 45.364 hours/ns, 6.123 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.8      | 162.8      | 162.8      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10578    | 0.10578    | 0.10578    |   0.0 |  0.06
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.3626     | 0.3626     | 0.3626     |   0.0 |  0.22
Other   |            | 0.03734    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53841e+06 ave 1.53841e+06 max 1.53841e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538412
Ave neighs/atom = 192.30150
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 = 273.264531099299, Press = 0.522855910816465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58389.583   -58389.583   -58671.492   -58671.492    272.65208    272.65208    45264.493    45264.493   -301.85957   -301.85957 
   27000   -58388.181   -58388.181   -58672.385   -58672.385      274.871      274.871    45260.465    45260.465   -1.9018357   -1.9018357 
Loop time of 162.433 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.120 hours/ns, 6.156 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.95     | 161.95     | 161.95     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086954   | 0.086954   | 0.086954   |   0.0 |  0.05
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.36111    | 0.36111    | 0.36111    |   0.0 |  0.22
Other   |            | 0.03728    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53826e+06 ave 1.53826e+06 max 1.53826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538262
Ave neighs/atom = 192.28275
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 = 273.231470731097, Press = 0.46991138839363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58388.181   -58388.181   -58672.385   -58672.385      274.871      274.871    45260.465    45260.465   -1.9018357   -1.9018357 
   28000   -58398.753   -58398.753   -58679.412   -58679.412    271.44376    271.44376    45246.983    45246.983    719.66482    719.66482 
Loop time of 156.904 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.584 hours/ns, 6.373 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.46     | 156.46     | 156.46     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085174   | 0.085174   | 0.085174   |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.31862    | 0.31862    | 0.31862    |   0.0 |  0.20
Other   |            | 0.03727    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.53898e+06 ave 1.53898e+06 max 1.53898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538980
Ave neighs/atom = 192.37250
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
45259.8598164057

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0