# 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 2.868830233812332*${_u_distance}
variable latticeconst_converted equal 2.868830233812332*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86883023381233
Lattice spacing in x,y,z = 2.86883 2.86883 2.86883
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000660896 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004
pair_coeff * * Fe 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23611.0090385845    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23611.0090385845*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23611.0090385845 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 10.319
  ghost atom cutoff = 10.319
  binsize = 5.1595, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8174.7585   -8174.7585   -8260.8415   -8260.8415       333.15       333.15    23611.009    23611.009    3894.2356    3894.2356 
    1000   -8087.8346   -8087.8346   -8173.7422   -8173.7422    332.47131    332.47131     23850.21     23850.21   -1057.1691   -1057.1691 
Loop time of 23.4293 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.688 ns/day, 6.508 hours/ns, 42.682 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.147     | 23.147     | 23.147     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0917     | 0.0917     | 0.0917     |   0.0 |  0.39
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.17305    | 0.17305    | 0.17305    |   0.0 |  0.74
Other   |            | 0.01766    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  772000 ave 772000 max 772000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772000
Ave neighs/atom = 386
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) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8087.8346   -8087.8346   -8173.7422   -8173.7422    332.47131    332.47131     23850.21     23850.21   -1057.1691   -1057.1691 
    2000   -8085.4425   -8085.4425   -8171.7773   -8171.7773     334.1243     334.1243    23858.231    23858.231   -1379.9814   -1379.9814 
Loop time of 22.3107 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.873 ns/day, 6.197 hours/ns, 44.822 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.071     | 22.071     | 22.071     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089638   | 0.089638   | 0.089638   |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.13165    | 0.13165    | 0.13165    |   0.0 |  0.59
Other   |            | 0.01806    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751578 ave 751578 max 751578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751578
Ave neighs/atom = 375.789
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) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8085.4425   -8085.4425   -8171.7773   -8171.7773     334.1243     334.1243    23858.231    23858.231   -1379.9814   -1379.9814 
    3000   -8090.3355   -8090.3355   -8177.0448   -8177.0448    335.57416    335.57416    23815.737    23815.737    890.46618    890.46618 
Loop time of 21.8807 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.949 ns/day, 6.078 hours/ns, 45.702 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.639     | 21.639     | 21.639     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080587   | 0.080587   | 0.080587   |   0.0 |  0.37
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.1429     | 0.1429     | 0.1429     |   0.0 |  0.65
Other   |            | 0.01832    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751106 ave 751106 max 751106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751106
Ave neighs/atom = 375.553
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) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8090.3355   -8090.3355   -8177.0448   -8177.0448    335.57416    335.57416    23815.737    23815.737    890.46618    890.46618 
    4000   -8085.0389   -8085.0389   -8169.7219   -8169.7219    327.73222    327.73222    23827.792    23827.792    969.40486    969.40486 
Loop time of 23.8842 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.617 ns/day, 6.635 hours/ns, 41.869 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    | 23.62      | 23.62      | 23.62      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071863   | 0.071863   | 0.071863   |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.17402    | 0.17402    | 0.17402    |   0.0 |  0.73
Other   |            | 0.01794    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753758 ave 753758 max 753758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753758
Ave neighs/atom = 376.879
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) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8085.0389   -8085.0389   -8169.7219   -8169.7219    327.73222    327.73222    23827.792    23827.792    969.40486    969.40486 
    5000   -8089.9977   -8089.9977   -8173.5419   -8173.5419    323.32465    323.32465    23887.599    23887.599   -3752.4226   -3752.4226 
Loop time of 23.5032 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.676 ns/day, 6.529 hours/ns, 42.547 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.263     | 23.263     | 23.263     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073145   | 0.073145   | 0.073145   |   0.0 |  0.31
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.14544    | 0.14544    | 0.14544    |   0.0 |  0.62
Other   |            | 0.02134    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752054 ave 752054 max 752054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752054
Ave neighs/atom = 376.027
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 = 327.686691062617, Press = 24.1085700518859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8089.9977   -8089.9977   -8173.5419   -8173.5419    323.32465    323.32465    23887.599    23887.599   -3752.4226   -3752.4226 
    6000   -8086.7433   -8086.7433   -8175.3271   -8175.3271    342.82859    342.82859    23826.024    23826.024    491.93594    491.93594 
Loop time of 24.0359 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.595 ns/day, 6.677 hours/ns, 41.604 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.746     | 23.746     | 23.746     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086879   | 0.086879   | 0.086879   |   0.0 |  0.36
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.17215    | 0.17215    | 0.17215    |   0.0 |  0.72
Other   |            | 0.03109    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  748456 ave 748456 max 748456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 748456
Ave neighs/atom = 374.228
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 = 333.088963698149, Press = 117.809595603633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8086.7433   -8086.7433   -8175.3271   -8175.3271    342.82859    342.82859    23826.024    23826.024    491.93594    491.93594 
    7000   -8090.2499   -8090.2499   -8174.9831   -8174.9831    327.92603    327.92603    23812.254    23812.254    1299.2992    1299.2992 
Loop time of 20.9633 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.121 ns/day, 5.823 hours/ns, 47.702 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.742     | 20.742     | 20.742     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074193   | 0.074193   | 0.074193   |   0.0 |  0.35
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.12832    | 0.12832    | 0.12832    |   0.0 |  0.61
Other   |            | 0.01824    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753060 ave 753060 max 753060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753060
Ave neighs/atom = 376.53
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 = 332.917944671282, Press = 1.1033911440353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8090.2499   -8090.2499   -8174.9831   -8174.9831    327.92603    327.92603    23812.254    23812.254    1299.2992    1299.2992 
    8000   -8087.1489   -8087.1489   -8172.8829   -8172.8829    331.79916    331.79916    23855.136    23855.136   -1341.2639   -1341.2639 
Loop time of 23.4704 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.681 ns/day, 6.520 hours/ns, 42.607 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.245     | 23.245     | 23.245     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071766   | 0.071766   | 0.071766   |   0.0 |  0.31
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.13547    | 0.13547    | 0.13547    |   0.0 |  0.58
Other   |            | 0.01793    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753876 ave 753876 max 753876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753876
Ave neighs/atom = 376.938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.934739231571, Press = -4.55292923742287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8087.1489   -8087.1489   -8172.8829   -8172.8829    331.79916    331.79916    23855.136    23855.136   -1341.2639   -1341.2639 
    9000   -8086.9194   -8086.9194   -8173.1302   -8173.1302    333.64452    333.64452    23849.227    23849.227   -881.73296   -881.73296 
Loop time of 23.4692 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.225     | 23.225     | 23.225     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074752   | 0.074752   | 0.074752   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.64
Other   |            | 0.01845    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751024 ave 751024 max 751024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751024
Ave neighs/atom = 375.512
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 = 332.494263463429, Press = 18.1423661239328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8086.9194   -8086.9194   -8173.1302   -8173.1302    333.64452    333.64452    23849.227    23849.227   -881.73296   -881.73296 
   10000   -8088.2829   -8088.2829   -8174.6639   -8174.6639    334.30302    334.30302    23786.984    23786.984    3271.3922    3271.3922 
Loop time of 25.1115 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.441 ns/day, 6.975 hours/ns, 39.822 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.859     | 24.859     | 24.859     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098445   | 0.098445   | 0.098445   |   0.0 |  0.39
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.13602    | 0.13602    | 0.13602    |   0.0 |  0.54
Other   |            | 0.018      |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751734 ave 751734 max 751734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751734
Ave neighs/atom = 375.867
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 = 332.468231193409, Press = 10.0263440779459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8088.2829   -8088.2829   -8174.6639   -8174.6639    334.30302    334.30302    23786.984    23786.984    3271.3922    3271.3922 
   11000   -8086.1849   -8086.1849   -8172.5353   -8172.5353    334.18531    334.18531     23847.45     23847.45   -720.74728   -720.74728 
Loop time of 25.6305 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.371 ns/day, 7.120 hours/ns, 39.016 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.359     | 25.359     | 25.359     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071972   | 0.071972   | 0.071972   |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.62
Other   |            | 0.04007    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  756200 ave 756200 max 756200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756200
Ave neighs/atom = 378.1
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 = 333.058869449648, Press = -21.6649767889454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8086.1849   -8086.1849   -8172.5353   -8172.5353    334.18531    334.18531     23847.45     23847.45   -720.74728   -720.74728 
   12000   -8090.1115   -8090.1115   -8173.3444   -8173.3444    322.11996    322.11996    23864.113    23864.113    -2145.262    -2145.262 
Loop time of 19.6425 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.399 ns/day, 5.456 hours/ns, 50.910 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.433     | 19.433     | 19.433     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071278   | 0.071278   | 0.071278   |   0.0 |  0.36
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12063    | 0.12063    | 0.12063    |   0.0 |  0.61
Other   |            | 0.01768    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751596 ave 751596 max 751596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751596
Ave neighs/atom = 375.798
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 = 333.041756137771, Press = 7.68568065107287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8090.1115   -8090.1115   -8173.3444   -8173.3444    322.11996    322.11996    23864.113    23864.113    -2145.262    -2145.262 
   13000   -8087.8985   -8087.8985    -8174.081    -8174.081    333.53527    333.53527    23814.209    23814.209    1418.1755    1418.1755 
Loop time of 23.7145 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.643 ns/day, 6.587 hours/ns, 42.168 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    | 23.405     | 23.405     | 23.405     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087876   | 0.087876   | 0.087876   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20314    | 0.20314    | 0.20314    |   0.0 |  0.86
Other   |            | 0.0181     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750638 ave 750638 max 750638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750638
Ave neighs/atom = 375.319
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 = 332.974362809185, Press = 9.70849228621939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8087.8985   -8087.8985    -8174.081    -8174.081    333.53527    333.53527    23814.209    23814.209    1418.1755    1418.1755 
   14000   -8087.4467   -8087.4467   -8174.5467   -8174.5467    337.08579    337.08579    23822.685    23822.685     784.1403     784.1403 
Loop time of 20.7979 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.154 ns/day, 5.777 hours/ns, 48.082 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.574     | 20.574     | 20.574     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071347   | 0.071347   | 0.071347   |   0.0 |  0.34
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.65
Other   |            | 0.01779    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753678 ave 753678 max 753678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753678
Ave neighs/atom = 376.839
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 = 332.659397677047, Press = -1.89078769601834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8087.4467   -8087.4467   -8174.5467   -8174.5467    337.08579    337.08579    23822.685    23822.685     784.1403     784.1403 
   15000    -8090.118    -8090.118   -8174.4231   -8174.4231    326.26926    326.26926    23870.119    23870.119   -2656.0562   -2656.0562 
Loop time of 21.9398 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.938 ns/day, 6.094 hours/ns, 45.579 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.715     | 21.715     | 21.715     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071824   | 0.071824   | 0.071824   |   0.0 |  0.33
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.13549    | 0.13549    | 0.13549    |   0.0 |  0.62
Other   |            | 0.0178     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753142 ave 753142 max 753142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753142
Ave neighs/atom = 376.571
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 = 332.66804914168, Press = 2.02282061560215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8090.118    -8090.118   -8174.4231   -8174.4231    326.26926    326.26926    23870.119    23870.119   -2656.0562   -2656.0562 
   16000   -8087.2892   -8087.2892   -8171.5302   -8171.5302    326.02167    326.02167    23816.553    23816.553    1478.9488    1478.9488 
Loop time of 22.2008 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.892 ns/day, 6.167 hours/ns, 45.043 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.961     | 21.961     | 21.961     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072057   | 0.072057   | 0.072057   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14776    | 0.14776    | 0.14776    |   0.0 |  0.67
Other   |            | 0.01999    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  749936 ave 749936 max 749936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749936
Ave neighs/atom = 374.968
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 = 332.760347816378, Press = 14.3545421892319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8087.2892   -8087.2892   -8171.5302   -8171.5302    326.02167    326.02167    23816.553    23816.553    1478.9488    1478.9488 
   17000   -8088.2164   -8088.2164   -8173.5817   -8173.5817    330.37251    330.37251    23793.885    23793.885    2852.1881    2852.1881 
Loop time of 25.0698 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.889 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.793     | 24.793     | 24.793     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086085   | 0.086085   | 0.086085   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17211    | 0.17211    | 0.17211    |   0.0 |  0.69
Other   |            | 0.01851    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8733 ave 8733 max 8733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753440 ave 753440 max 753440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753440
Ave neighs/atom = 376.72
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 = 332.733414877787, Press = -0.0206665616864773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8088.2164   -8088.2164   -8173.5817   -8173.5817    330.37251    330.37251    23793.885    23793.885    2852.1881    2852.1881 
   18000   -8085.6454   -8085.6454   -8171.9729   -8171.9729    334.09652    334.09652    23856.428    23856.428    -1268.271    -1268.271 
Loop time of 27.4371 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.149 ns/day, 7.621 hours/ns, 36.447 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.11      | 27.11      | 27.11      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11773    | 0.11773    | 0.11773    |   0.0 |  0.43
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.19137    | 0.19137    | 0.19137    |   0.0 |  0.70
Other   |            | 0.01831    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  754572 ave 754572 max 754572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754572
Ave neighs/atom = 377.286
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 = 332.599132967123, Press = 0.636274283260837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8085.6454   -8085.6454   -8171.9729   -8171.9729    334.09652    334.09652    23856.428    23856.428    -1268.271    -1268.271 
   19000   -8087.1317   -8087.1317   -8173.0395   -8173.0395    332.47188    332.47188     23842.61     23842.61   -439.38028   -439.38028 
Loop time of 22.3116 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.872 ns/day, 6.198 hours/ns, 44.820 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.06      | 22.06      | 22.06      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098305   | 0.098305   | 0.098305   |   0.0 |  0.44
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13576    | 0.13576    | 0.13576    |   0.0 |  0.61
Other   |            | 0.01788    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750918 ave 750918 max 750918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750918
Ave neighs/atom = 375.459
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 = 332.548117512061, Press = 5.43517825699538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8087.1317   -8087.1317   -8173.0395   -8173.0395    332.47188    332.47188     23842.61     23842.61   -439.38028   -439.38028 
   20000   -8087.0594   -8087.0594   -8173.2569   -8173.2569    333.59323    333.59323    23812.793    23812.793    1578.1168    1578.1168 
Loop time of 22.6255 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.819 ns/day, 6.285 hours/ns, 44.198 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    | 22.41      | 22.41      | 22.41      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07323    | 0.07323    | 0.07323    |   0.0 |  0.32
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.12423    | 0.12423    | 0.12423    |   0.0 |  0.55
Other   |            | 0.01823    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751868 ave 751868 max 751868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751868
Ave neighs/atom = 375.934
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.81767315518, Press = 2.02709988831086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8087.0594   -8087.0594   -8173.2569   -8173.2569    333.59323    333.59323    23812.793    23812.793    1578.1168    1578.1168 
   21000   -8085.1589   -8085.1589   -8172.0208   -8172.0208    336.16462    336.16462    23859.741    23859.741   -1500.3762   -1500.3762 
Loop time of 23.8403 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.624 ns/day, 6.622 hours/ns, 41.946 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    | 23.583     | 23.583     | 23.583     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089497   | 0.089497   | 0.089497   |   0.0 |  0.38
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.13684    | 0.13684    | 0.13684    |   0.0 |  0.57
Other   |            | 0.03087    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  753954 ave 753954 max 753954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753954
Ave neighs/atom = 376.977
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 = 332.898443602867, Press = -3.77298128364786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8085.1589   -8085.1589   -8172.0208   -8172.0208    336.16462    336.16462    23859.741    23859.741   -1500.3762   -1500.3762 
   22000   -8090.4184   -8090.4184   -8175.1987   -8175.1987    328.10861    328.10861    23872.073    23872.073     -2875.89     -2875.89 
Loop time of 21.2003 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.075 ns/day, 5.889 hours/ns, 47.169 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.975     | 20.975     | 20.975     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072466   | 0.072466   | 0.072466   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.57
Other   |            | 0.03178    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750572 ave 750572 max 750572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750572
Ave neighs/atom = 375.286
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 = 332.831218363918, Press = 6.55046788623885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8090.4184   -8090.4184   -8175.1987   -8175.1987    328.10861    328.10861    23872.073    23872.073     -2875.89     -2875.89 
   23000   -8086.8637   -8086.8637   -8173.5233   -8173.5233    335.38163    335.38163    23799.796    23799.796     2490.514     2490.514 
Loop time of 22.2421 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.885 ns/day, 6.178 hours/ns, 44.960 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.023     | 22.023     | 22.023     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078683   | 0.078683   | 0.078683   |   0.0 |  0.35
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12255    | 0.12255    | 0.12255    |   0.0 |  0.55
Other   |            | 0.01809    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  749570 ave 749570 max 749570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749570
Ave neighs/atom = 374.785
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 = 332.738876147946, Press = 4.5092959852013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8086.8637   -8086.8637   -8173.5233   -8173.5233    335.38163    335.38163    23799.796    23799.796     2490.514     2490.514 
   24000   -8088.3536   -8088.3536   -8175.4664   -8175.4664    337.13547    337.13547    23833.944    23833.944   -105.94824   -105.94824 
Loop time of 26.7327 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.232 ns/day, 7.426 hours/ns, 37.407 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.472     | 26.472     | 26.472     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0902     | 0.0902     | 0.0902     |   0.0 |  0.34
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.13376    | 0.13376    | 0.13376    |   0.0 |  0.50
Other   |            | 0.03625    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  754662 ave 754662 max 754662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754662
Ave neighs/atom = 377.331
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 = 332.773632864038, Press = -0.906814020462841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8088.3536   -8088.3536   -8175.4664   -8175.4664    337.13547    337.13547    23833.944    23833.944   -105.94824   -105.94824 
   25000   -8084.7374   -8084.7374   -8171.7763   -8171.7763    336.84967    336.84967    23864.656    23864.656   -1766.0827   -1766.0827 
Loop time of 22.1193 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.906 ns/day, 6.144 hours/ns, 45.209 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.863     | 21.863     | 21.863     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086493   | 0.086493   | 0.086493   |   0.0 |  0.39
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.68
Other   |            | 0.01817    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752500 ave 752500 max 752500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752500
Ave neighs/atom = 376.25
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 = 332.806414157378, Press = 2.22185416754159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8084.7374   -8084.7374   -8171.7763   -8171.7763    336.84967    336.84967    23864.656    23864.656   -1766.0827   -1766.0827 
   26000   -8092.7204   -8092.7204   -8178.0107   -8178.0107    330.08248    330.08248    23826.214    23826.214   -21.565804   -21.565804 
Loop time of 20.0178 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.316 ns/day, 5.560 hours/ns, 49.956 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.802     | 19.802     | 19.802     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07257    | 0.07257    | 0.07257    |   0.0 |  0.36
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12459    | 0.12459    | 0.12459    |   0.0 |  0.62
Other   |            | 0.01826    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750300 ave 750300 max 750300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750300
Ave neighs/atom = 375.15
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 = 332.69136783077, Press = 4.27629348361058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8092.7204   -8092.7204   -8178.0107   -8178.0107    330.08248    330.08248    23826.214    23826.214   -21.565804   -21.565804 
   27000   -8087.3648   -8087.3648    -8171.284    -8171.284    324.77618    324.77618    23807.473    23807.473    2135.3103    2135.3103 
Loop time of 21.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.993 ns/day, 6.011 hours/ns, 46.214 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.385     | 21.385     | 21.385     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090693   | 0.090693   | 0.090693   |   0.0 |  0.42
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14473    | 0.14473    | 0.14473    |   0.0 |  0.67
Other   |            | 0.01782    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752526 ave 752526 max 752526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752526
Ave neighs/atom = 376.263
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 = 332.639887777821, Press = 1.7410343553494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8087.3648   -8087.3648    -8171.284    -8171.284    324.77618    324.77618    23807.473    23807.473    2135.3103    2135.3103 
   28000    -8086.989    -8086.989   -8174.0926   -8174.0926    337.10005    337.10005    23850.933    23850.933    -1151.125    -1151.125 
Loop time of 24.2262 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.566 ns/day, 6.729 hours/ns, 41.278 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.955     | 23.955     | 23.955     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11002    | 0.11002    | 0.11002    |   0.0 |  0.45
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.51
Other   |            | 0.03775    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  754114 ave 754114 max 754114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754114
Ave neighs/atom = 377.057
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 = 332.727587688458, Press = -1.86298087416864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -8086.989    -8086.989   -8174.0926   -8174.0926    337.10005    337.10005    23850.933    23850.933    -1151.125    -1151.125 
   29000   -8087.6868   -8087.6868   -8173.0061   -8173.0061    330.19476    330.19476    23882.528    23882.528   -3268.0168   -3268.0168 
Loop time of 22.4177 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.854 ns/day, 6.227 hours/ns, 44.608 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.171     | 22.171     | 22.171     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088508   | 0.088508   | 0.088508   |   0.0 |  0.39
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.12357    | 0.12357    | 0.12357    |   0.0 |  0.55
Other   |            | 0.03431    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750998 ave 750998 max 750998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750998
Ave neighs/atom = 375.499
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 = 332.725635331983, Press = 3.73649521675399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8087.6868   -8087.6868   -8173.0061   -8173.0061    330.19476    330.19476    23882.528    23882.528   -3268.0168   -3268.0168 
   30000   -8086.8839   -8086.8839   -8173.0989   -8173.0989    333.66081    333.66081    23804.646    23804.646     2131.345     2131.345 
Loop time of 20.1812 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.281 ns/day, 5.606 hours/ns, 49.551 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.95      | 19.95      | 19.95      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074457   | 0.074457   | 0.074457   |   0.0 |  0.37
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.12521    | 0.12521    | 0.12521    |   0.0 |  0.62
Other   |            | 0.03152    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  749038 ave 749038 max 749038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 749038
Ave neighs/atom = 374.519
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 = 332.814768062428, Press = 4.02960328088036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8086.8839   -8086.8839   -8173.0989   -8173.0989    333.66081    333.66081    23804.646    23804.646     2131.345     2131.345 
   31000   -8082.9391   -8082.9391   -8172.8239   -8172.8239     347.8634     347.8634     23835.34     23835.34    239.13485    239.13485 
Loop time of 19.7721 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.370 ns/day, 5.492 hours/ns, 50.576 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.556     | 19.556     | 19.556     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073308   | 0.073308   | 0.073308   |   0.0 |  0.37
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.12481    | 0.12481    | 0.12481    |   0.0 |  0.63
Other   |            | 0.01838    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8741 ave 8741 max 8741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  754790 ave 754790 max 754790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754790
Ave neighs/atom = 377.395
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 = 332.8546439216, Press = 0.893043246210164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8082.9391   -8082.9391   -8172.8239   -8172.8239     347.8634     347.8634     23835.34     23835.34    239.13485    239.13485 
   32000   -8088.4016   -8088.4016   -8172.7944   -8172.7944    326.60887    326.60887    23839.499    23839.499   -277.06387   -277.06387 
Loop time of 19.2093 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.498 ns/day, 5.336 hours/ns, 52.058 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.997     | 18.997     | 18.997     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071722   | 0.071722   | 0.071722   |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1225     | 0.1225     | 0.1225     |   0.0 |  0.64
Other   |            | 0.0178     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  751988 ave 751988 max 751988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751988
Ave neighs/atom = 375.994
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 = 332.939683800438, Press = 1.42495315204898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8088.4016   -8088.4016   -8172.7944   -8172.7944    326.60887    326.60887    23839.499    23839.499   -277.06387   -277.06387 
   33000   -8083.8099   -8083.8099   -8171.0046   -8171.0046    337.45243    337.45243    23837.431    23837.431    215.40781    215.40781 
Loop time of 19.3014 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.476 ns/day, 5.361 hours/ns, 51.810 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.09      | 19.09      | 19.09      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071538   | 0.071538   | 0.071538   |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12143    | 0.12143    | 0.12143    |   0.0 |  0.63
Other   |            | 0.01804    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752000 ave 752000 max 752000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752000
Ave neighs/atom = 376
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 = 333.060436005548, Press = 1.33751122770259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8083.8099   -8083.8099   -8171.0046   -8171.0046    337.45243    337.45243    23837.431    23837.431    215.40781    215.40781 
   34000    -8088.605    -8088.605   -8171.9387   -8171.9387    322.51016    322.51016     23829.83     23829.83    404.47304    404.47304 
Loop time of 20.215 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.274 ns/day, 5.615 hours/ns, 49.468 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.995     | 19.995     | 19.995     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074255   | 0.074255   | 0.074255   |   0.0 |  0.37
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.63
Other   |            | 0.01846    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752126 ave 752126 max 752126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752126
Ave neighs/atom = 376.063
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 = 333.105948591997, Press = 0.229229136223829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -8088.605    -8088.605   -8171.9387   -8171.9387    322.51016    322.51016     23829.83     23829.83    404.47304    404.47304 
   35000    -8084.159    -8084.159   -8171.6149   -8171.6149    338.46364    338.46364    23856.085    23856.085   -1121.7745   -1121.7745 
Loop time of 19.3695 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.461 ns/day, 5.380 hours/ns, 51.628 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.157     | 19.157     | 19.157     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071637   | 0.071637   | 0.071637   |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12301    | 0.12301    | 0.12301    |   0.0 |  0.64
Other   |            | 0.01796    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752360 ave 752360 max 752360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752360
Ave neighs/atom = 376.18
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 = 333.201825317217, Press = 1.13743378781073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -8084.159    -8084.159   -8171.6149   -8171.6149    338.46364    338.46364    23856.085    23856.085   -1121.7745   -1121.7745 
   36000   -8090.0728   -8090.0728   -8173.5834   -8173.5834    323.19472    323.19472    23821.768    23821.768    776.15315    776.15315 
Loop time of 19.2586 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.925 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.046     | 19.046     | 19.046     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071706   | 0.071706   | 0.071706   |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12305    | 0.12305    | 0.12305    |   0.0 |  0.64
Other   |            | 0.01796    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  750684 ave 750684 max 750684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750684
Ave neighs/atom = 375.342
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 = 333.259412924882, Press = 2.73932955022547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8090.0728   -8090.0728   -8173.5834   -8173.5834    323.19472    323.19472    23821.768    23821.768    776.15315    776.15315 
   37000   -8084.2837   -8084.2837   -8171.1993   -8171.1993    336.37217    336.37217    23809.616    23809.616    2127.3977    2127.3977 
Loop time of 19.3255 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.471 ns/day, 5.368 hours/ns, 51.745 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.113     | 19.113     | 19.113     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07201    | 0.07201    | 0.07201    |   0.0 |  0.37
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.63
Other   |            | 0.01799    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  752730 ave 752730 max 752730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752730
Ave neighs/atom = 376.365
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23835.0559241607

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0