# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.614959037303926*${_u_distance}
variable latticeconst_converted equal 3.614959037303926*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495903730393
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.0274640107    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0274640107*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0274640107 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.108   -13998.108   -14159.979   -14159.979       313.15       313.15    47240.027    47240.027     3678.304     3678.304 
    1000   -13812.868   -13812.868   -13980.543   -13980.543     324.3776     324.3776    48674.903    48674.903    -1652.178    -1652.178 
Loop time of 24.8498 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.477 ns/day, 6.903 hours/ns, 40.242 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.272     | 24.272     | 24.272     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1725     | 0.1725     | 0.1725     |   0.0 |  0.69
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.38383    | 0.38383    | 0.38383    |   0.0 |  1.54
Other   |            | 0.02144    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13812.868   -13812.868   -13980.543   -13980.543     324.3776     324.3776    48674.903    48674.903    -1652.178    -1652.178 
    2000   -13832.499   -13832.499   -13990.271   -13990.271    305.22169    305.22169    48562.739    48562.739   -828.36868   -828.36868 
Loop time of 24.2409 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.564 ns/day, 6.734 hours/ns, 41.253 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.802     | 23.802     | 23.802     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092724   | 0.092724   | 0.092724   |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.32428    | 0.32428    | 0.32428    |   0.0 |  1.34
Other   |            | 0.02141    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618424 ave 618424 max 618424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618424
Ave neighs/atom = 154.606
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13832.499   -13832.499   -13990.271   -13990.271    305.22169    305.22169    48562.739    48562.739   -828.36868   -828.36868 
    3000   -13820.821   -13820.821   -13985.225   -13985.225    318.05041    318.05041    48569.814    48569.814    232.50691    232.50691 
Loop time of 24.6123 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.510 ns/day, 6.837 hours/ns, 40.630 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.131     | 24.131     | 24.131     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.62
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28657    | 0.28657    | 0.28657    |   0.0 |  1.16
Other   |            | 0.0416     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620034 ave 620034 max 620034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620034
Ave neighs/atom = 155.008
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13820.821   -13820.821   -13985.225   -13985.225    318.05041    318.05041    48569.814    48569.814    232.50691    232.50691 
    4000   -13828.002   -13828.002   -13986.851   -13986.851     307.3037     307.3037    48566.021    48566.021   -49.319677   -49.319677 
Loop time of 24.4666 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.531 ns/day, 6.796 hours/ns, 40.872 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.051     | 24.051     | 24.051     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.46
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24135    | 0.24135    | 0.24135    |   0.0 |  0.99
Other   |            | 0.06133    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620466 ave 620466 max 620466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620466
Ave neighs/atom = 155.117
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13828.002   -13828.002   -13986.851   -13986.851     307.3037     307.3037    48566.021    48566.021   -49.319677   -49.319677 
    5000    -13824.12    -13824.12   -13986.438   -13986.438    314.01554    314.01554    48552.444    48552.444    414.25853    414.25853 
Loop time of 24.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.590 ns/day, 6.685 hours/ns, 41.554 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.688     | 23.688     | 23.688     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11255    | 0.11255    | 0.11255    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22364    | 0.22364    | 0.22364    |   0.0 |  0.93
Other   |            | 0.04141    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620324 ave 620324 max 620324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620324
Ave neighs/atom = 155.081
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 = 315.697234459311, Press = -335.434652380172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13824.12    -13824.12   -13986.438   -13986.438    314.01554    314.01554    48552.444    48552.444    414.25853    414.25853 
    6000   -13825.234   -13825.234   -13990.067   -13990.067    318.88021    318.88021    48595.347    48595.347   -1527.7775   -1527.7775 
Loop time of 23.7763 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.634 ns/day, 6.605 hours/ns, 42.059 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.131     | 23.131     | 23.131     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.51043    | 0.51043    | 0.51043    |   0.0 |  2.15
Other   |            | 0.02182    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620786 ave 620786 max 620786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620786
Ave neighs/atom = 155.196
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 = 312.780939224062, Press = -54.9677193009581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13825.234   -13825.234   -13990.067   -13990.067    318.88021    318.88021    48595.347    48595.347   -1527.7775   -1527.7775 
    7000   -13823.189   -13823.189   -13985.525   -13985.525    314.05024    314.05024    48532.062    48532.062    1152.2704    1152.2704 
Loop time of 24.6434 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.845 hours/ns, 40.579 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.08      | 24.08      | 24.08      |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09315    | 0.09315    | 0.09315    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.309      | 0.309      | 0.309      |   0.0 |  1.25
Other   |            | 0.1617     |            |       |  0.66

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619456 ave 619456 max 619456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619456
Ave neighs/atom = 154.864
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 = 313.248966027278, Press = -13.7922489422585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13823.189   -13823.189   -13985.525   -13985.525    314.05024    314.05024    48532.062    48532.062    1152.2704    1152.2704 
    8000    -13825.64    -13825.64   -13982.718   -13982.718    303.87746    303.87746    48617.746    48617.746   -736.62626   -736.62626 
Loop time of 22.7249 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.802 ns/day, 6.312 hours/ns, 44.005 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.142     | 22.142     | 22.142     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15308    | 0.15308    | 0.15308    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40802    | 0.40802    | 0.40802    |   0.0 |  1.80
Other   |            | 0.02138    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621106 ave 621106 max 621106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621106
Ave neighs/atom = 155.276
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 = 313.038021069301, Press = 6.81482532636978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13825.64    -13825.64   -13982.718   -13982.718    303.87746    303.87746    48617.746    48617.746   -736.62626   -736.62626 
    9000   -13825.533   -13825.533   -13989.806   -13989.806     317.7979     317.7979    48556.855    48556.855   -444.33804   -444.33804 
Loop time of 22.2358 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.886 ns/day, 6.177 hours/ns, 44.973 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.853     | 21.853     | 21.853     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13267    | 0.13267    | 0.13267    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20893    | 0.20893    | 0.20893    |   0.0 |  0.94
Other   |            | 0.04132    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619504 ave 619504 max 619504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619504
Ave neighs/atom = 154.876
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 = 313.330654271445, Press = -4.8236895214276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13825.533   -13825.533   -13989.806   -13989.806     317.7979     317.7979    48556.855    48556.855   -444.33804   -444.33804 
   10000    -13825.82    -13825.82   -13988.995   -13988.995    315.67289    315.67289    48535.134    48535.134    507.63533    507.63533 
Loop time of 18.5941 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.647 ns/day, 5.165 hours/ns, 53.780 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.272     | 18.272     | 18.272     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052614   | 0.052614   | 0.052614   |   0.0 |  0.28
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.24717    | 0.24717    | 0.24717    |   0.0 |  1.33
Other   |            | 0.02197    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620352 ave 620352 max 620352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620352
Ave neighs/atom = 155.088
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 = 313.343771140034, Press = -9.05445154239094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13825.82    -13825.82   -13988.995   -13988.995    315.67289    315.67289    48535.134    48535.134    507.63533    507.63533 
   11000   -13823.269   -13823.269   -13982.041   -13982.041    307.15449    307.15449    48610.044    48610.044   -676.83922   -676.83922 
Loop time of 17.8811 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.832 ns/day, 4.967 hours/ns, 55.925 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.6       | 17.6       | 17.6       |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053005   | 0.053005   | 0.053005   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20722    | 0.20722    | 0.20722    |   0.0 |  1.16
Other   |            | 0.02126    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621298 ave 621298 max 621298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621298
Ave neighs/atom = 155.325
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 = 313.294905601541, Press = -1.34667836801282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13823.269   -13823.269   -13982.041   -13982.041    307.15449    307.15449    48610.044    48610.044   -676.83922   -676.83922 
   12000   -13821.609   -13821.609   -13984.335   -13984.335    314.80432    314.80432    48617.651    48617.651   -1277.6957   -1277.6957 
Loop time of 20.7318 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.168 ns/day, 5.759 hours/ns, 48.235 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.35      | 20.35      | 20.35      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092451   | 0.092451   | 0.092451   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26763    | 0.26763    | 0.26763    |   0.0 |  1.29
Other   |            | 0.02122    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619242 ave 619242 max 619242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619242
Ave neighs/atom = 154.81
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 = 313.254567994816, Press = -11.2462331375775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13821.609   -13821.609   -13984.335   -13984.335    314.80432    314.80432    48617.651    48617.651   -1277.6957   -1277.6957 
   13000   -13829.458   -13829.458   -13989.665   -13989.665    309.92965    309.92965    48519.064    48519.064    354.95483    354.95483 
Loop time of 17.1033 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.052 ns/day, 4.751 hours/ns, 58.468 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.691     | 16.691     | 16.691     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10395    | 0.10395    | 0.10395    |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26648    | 0.26648    | 0.26648    |   0.0 |  1.56
Other   |            | 0.04145    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618972 ave 618972 max 618972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618972
Ave neighs/atom = 154.743
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 = 313.117409939197, Press = -8.46349477597759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13829.458   -13829.458   -13989.665   -13989.665    309.92965    309.92965    48519.064    48519.064    354.95483    354.95483 
   14000   -13824.288   -13824.288   -13985.888   -13985.888    312.62611    312.62611     48514.44     48514.44    1642.4731    1642.4731 
Loop time of 16.8848 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.117 ns/day, 4.690 hours/ns, 59.225 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    | 16.565     | 16.565     | 16.565     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092554   | 0.092554   | 0.092554   |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20617    | 0.20617    | 0.20617    |   0.0 |  1.22
Other   |            | 0.0211     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621562 ave 621562 max 621562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621562
Ave neighs/atom = 155.391
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 = 312.94798099918, Press = -3.0923923519595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13824.288   -13824.288   -13985.888   -13985.888    312.62611    312.62611     48514.44     48514.44    1642.4731    1642.4731 
   15000   -13822.859   -13822.859   -13985.268   -13985.268    314.19097    314.19097    48564.383    48564.383    228.39655    228.39655 
Loop time of 16.5438 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.223 ns/day, 4.595 hours/ns, 60.446 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.217     | 16.217     | 16.217     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072038   | 0.072038   | 0.072038   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2336     | 0.2336     | 0.2336     |   0.0 |  1.41
Other   |            | 0.02104    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621764 ave 621764 max 621764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621764
Ave neighs/atom = 155.441
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 = 313.079133315086, Press = 1.31548491029809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13822.859   -13822.859   -13985.268   -13985.268    314.19097    314.19097    48564.383    48564.383    228.39655    228.39655 
   16000   -13827.526   -13827.526   -13988.353   -13988.353    311.13042    311.13042    48519.985    48519.985    727.61905    727.61905 
Loop time of 16.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.153 ns/day, 4.658 hours/ns, 59.639 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.485     | 16.485     | 16.485     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072642   | 0.072642   | 0.072642   |   0.0 |  0.43
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.1885     | 0.1885     | 0.1885     |   0.0 |  1.12
Other   |            | 0.02138    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620628 ave 620628 max 620628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620628
Ave neighs/atom = 155.157
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 = 312.966977545763, Press = 3.04168088415864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13827.526   -13827.526   -13988.353   -13988.353    311.13042    311.13042    48519.985    48519.985    727.61905    727.61905 
   17000   -13825.769   -13825.769   -13984.692   -13984.692    307.44863    307.44863     48581.26     48581.26   -347.22794   -347.22794 
Loop time of 18.0815 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.778 ns/day, 5.023 hours/ns, 55.305 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.722     | 17.722     | 17.722     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052634   | 0.052634   | 0.052634   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26541    | 0.26541    | 0.26541    |   0.0 |  1.47
Other   |            | 0.0416     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621350 ave 621350 max 621350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621350
Ave neighs/atom = 155.338
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 = 312.913084075125, Press = 1.8695281257691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13825.769   -13825.769   -13984.692   -13984.692    307.44863    307.44863     48581.26     48581.26   -347.22794   -347.22794 
   18000   -13820.465   -13820.465   -13984.786   -13984.786    317.88848    317.88848      48526.3      48526.3    1348.5189    1348.5189 
Loop time of 16.2105 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.330 ns/day, 4.503 hours/ns, 61.689 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.858     | 15.858     | 15.858     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06236    | 0.06236    | 0.06236    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26868    | 0.26868    | 0.26868    |   0.0 |  1.66
Other   |            | 0.02132    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620152 ave 620152 max 620152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620152
Ave neighs/atom = 155.038
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 = 312.963090923235, Press = -1.5589668218731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13820.465   -13820.465   -13984.786   -13984.786    317.88848    317.88848      48526.3      48526.3    1348.5189    1348.5189 
   19000   -13826.784   -13826.784   -13983.616   -13983.616     303.4018     303.4018    48574.722    48574.722    286.73286    286.73286 
Loop time of 18.0689 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.344 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.677     | 17.677     | 17.677     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11373    | 0.11373    | 0.11373    |   0.0 |  0.63
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25718    | 0.25718    | 0.25718    |   0.0 |  1.42
Other   |            | 0.02137    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621466 ave 621466 max 621466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621466
Ave neighs/atom = 155.367
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48564.5048742466

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0