# 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 = 0.001 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_KimJungLee_2010_FeNbC__MO_072689718616_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 210.969 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.410 ns/day, 58.602 hours/ns, 4.740 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.36     | 210.36     | 210.36     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08623    | 0.08623    | 0.08623    |   0.0 |  0.04
Output  | 5.17e-05   | 5.17e-05   | 5.17e-05   |   0.0 |  0.00
Modify  | 0.48331    | 0.48331    | 0.48331    |   0.0 |  0.23
Other   |            | 0.03605    |            |       |  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 223.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.386 ns/day, 62.106 hours/ns, 4.473 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.02     | 223.02     | 223.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14448    | 0.14448    | 0.14448    |   0.0 |  0.06
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.37821    | 0.37821    | 0.37821    |   0.0 |  0.17
Other   |            | 0.03659    |            |       |  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 227.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.380 ns/day, 63.153 hours/ns, 4.398 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.77     | 226.77     | 226.77     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11452    | 0.11452    | 0.11452    |   0.0 |  0.05
Output  | 5.98e-05   | 5.98e-05   | 5.98e-05   |   0.0 |  0.00
Modify  | 0.41477    | 0.41477    | 0.41477    |   0.0 |  0.18
Other   |            | 0.05695    |            |       |  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 223.416 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.387 ns/day, 62.060 hours/ns, 4.476 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 222.88     | 222.88     | 222.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10513    | 0.10513    | 0.10513    |   0.0 |  0.05
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.37594    | 0.37594    | 0.37594    |   0.0 |  0.17
Other   |            | 0.05825    |            |       |  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:  1.53875e+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 225.437 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.383 ns/day, 62.621 hours/ns, 4.436 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.87     | 224.87     | 224.87     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13794    | 0.13794    | 0.13794    |   0.0 |  0.06
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.37585    | 0.37585    | 0.37585    |   0.0 |  0.17
Other   |            | 0.05618    |            |       |  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 228.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.344 hours/ns, 4.385 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.32     | 227.32     | 227.32     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14403    | 0.14403    | 0.14403    |   0.0 |  0.06
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.53351    | 0.53351    | 0.53351    |   0.0 |  0.23
Other   |            | 0.03847    |            |       |  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:  1.53832e+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 215.503 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.401 ns/day, 59.862 hours/ns, 4.640 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.89     | 214.89     | 214.89     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10509    | 0.10509    | 0.10509    |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.45456    | 0.45456    | 0.45456    |   0.0 |  0.21
Other   |            | 0.05607    |            |       |  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:  1.53757e+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 206.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.451 hours/ns, 4.835 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.21     | 206.21     | 206.21     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084224   | 0.084224   | 0.084224   |   0.0 |  0.04
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.45448    | 0.45448    | 0.45448    |   0.0 |  0.22
Other   |            | 0.07656    |            |       |  0.04

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 199.511 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.433 ns/day, 55.420 hours/ns, 5.012 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.9      | 198.9      | 198.9      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10377    | 0.10377    | 0.10377    |   0.0 |  0.05
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.47328    | 0.47328    | 0.47328    |   0.0 |  0.24
Other   |            | 0.03607    |            |       |  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 194.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.078 hours/ns, 5.137 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    | 194.06     | 194.06     | 194.06     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13379    | 0.13379    | 0.13379    |   0.0 |  0.07
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.39231    | 0.39231    | 0.39231    |   0.0 |  0.20
Other   |            | 0.09619    |            |       |  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:  1.53820e+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 195.542 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.317 hours/ns, 5.114 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    | 195.04     | 195.04     | 195.04     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083503   | 0.083503   | 0.083503   |   0.0 |  0.04
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.38523    | 0.38523    | 0.38523    |   0.0 |  0.20
Other   |            | 0.03616    |            |       |  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 193.888 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.446 ns/day, 53.858 hours/ns, 5.158 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.28     | 193.28     | 193.28     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13256    | 0.13256    | 0.13256    |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.41696    | 0.41696    | 0.41696    |   0.0 |  0.22
Other   |            | 0.05814    |            |       |  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:  1.53888e+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 194.483 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.023 hours/ns, 5.142 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    | 193.97     | 193.97     | 193.97     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086843   | 0.086843   | 0.086843   |   0.0 |  0.04
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.39446    | 0.39446    | 0.39446    |   0.0 |  0.20
Other   |            | 0.03608    |            |       |  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 195.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.198 hours/ns, 5.125 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.62     | 194.62     | 194.62     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10418    | 0.10418    | 0.10418    |   0.0 |  0.05
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.3545     | 0.3545     | 0.3545     |   0.0 |  0.18
Other   |            | 0.03587    |            |       |  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 192.153 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.450 ns/day, 53.376 hours/ns, 5.204 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    | 191.67     | 191.67     | 191.67     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099122   | 0.099122   | 0.099122   |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.35242    | 0.35242    | 0.35242    |   0.0 |  0.18
Other   |            | 0.03604    |            |       |  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 199.885 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.432 ns/day, 55.524 hours/ns, 5.003 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.28     | 199.28     | 199.28     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11553    | 0.11553    | 0.11553    |   0.0 |  0.06
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.43411    | 0.43411    | 0.43411    |   0.0 |  0.22
Other   |            | 0.05611    |            |       |  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:  1.54043e+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 190.947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.041 hours/ns, 5.237 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    | 190.4      | 190.4      | 190.4      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13298    | 0.13298    | 0.13298    |   0.0 |  0.07
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.37423    | 0.37423    | 0.37423    |   0.0 |  0.20
Other   |            | 0.03597    |            |       |  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 196.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.445 hours/ns, 5.102 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.42     | 195.42     | 195.42     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10414    | 0.10414    | 0.10414    |   0.0 |  0.05
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.41901    | 0.41901    | 0.41901    |   0.0 |  0.21
Other   |            | 0.05623    |            |       |  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 189.959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.455 ns/day, 52.766 hours/ns, 5.264 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    | 189.4      | 189.4      | 189.4      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12364    | 0.12364    | 0.12364    |   0.0 |  0.07
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.39885    | 0.39885    | 0.39885    |   0.0 |  0.21
Other   |            | 0.03658    |            |       |  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 192.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.601 hours/ns, 5.182 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    | 192.38     | 192.38     | 192.38     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12322    | 0.12322    | 0.12322    |   0.0 |  0.06
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.42149    | 0.42149    | 0.42149    |   0.0 |  0.22
Other   |            | 0.03645    |            |       |  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 196.885 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.690 hours/ns, 5.079 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    | 196.25     | 196.25     | 196.25     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085131   | 0.085131   | 0.085131   |   0.0 |  0.04
Output  | 6.5e-05    | 6.5e-05    | 6.5e-05    |   0.0 |  0.00
Modify  | 0.48821    | 0.48821    | 0.48821    |   0.0 |  0.25
Other   |            | 0.05649    |            |       |  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:  1.53795e+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 175.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.689 hours/ns, 5.705 timesteps/s
88.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.82     | 174.82     | 174.82     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087862   | 0.087862   | 0.087862   |   0.0 |  0.05
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.33988    | 0.33988    | 0.33988    |   0.0 |  0.19
Other   |            | 0.03583    |            |       |  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:  1.53743e+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 174.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.505 hours/ns, 5.727 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.16     | 174.16     | 174.16     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083775   | 0.083775   | 0.083775   |   0.0 |  0.05
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.32467    | 0.32467    | 0.32467    |   0.0 |  0.19
Other   |            | 0.04657    |            |       |  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:  1.53830e+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 181.139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.477 ns/day, 50.316 hours/ns, 5.521 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.62     | 180.62     | 180.62     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10753    | 0.10753    | 0.10753    |   0.0 |  0.06
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.37394    | 0.37394    | 0.37394    |   0.0 |  0.21
Other   |            | 0.03635    |            |       |  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:  1.53751e+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 175.388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.719 hours/ns, 5.702 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.93     | 174.93     | 174.93     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084064   | 0.084064   | 0.084064   |   0.0 |  0.05
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.31717    | 0.31717    | 0.31717    |   0.0 |  0.18
Other   |            | 0.05674    |            |       |  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:  1.53830e+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 176.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 48.983 hours/ns, 5.671 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.9      | 175.9      | 175.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083248   | 0.083248   | 0.083248   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.32213    | 0.32213    | 0.32213    |   0.0 |  0.18
Other   |            | 0.03632    |            |       |  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 171.834 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.732 hours/ns, 5.820 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.4      | 171.4      | 171.4      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083574   | 0.083574   | 0.083574   |   0.0 |  0.05
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.31661    | 0.31661    | 0.31661    |   0.0 |  0.18
Other   |            | 0.0361     |            |       |  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 159.349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.263 hours/ns, 6.276 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.91     | 158.91     | 158.91     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082284   | 0.082284   | 0.082284   |   0.0 |  0.05
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.31689    | 0.31689    | 0.31689    |   0.0 |  0.20
Other   |            | 0.03574    |            |       |  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