# 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 3.6133156493306164*${_u_distance}
variable latticeconst_converted equal 3.6133156493306164*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564933062
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


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 47175.6297173106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6297173106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6297173106 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15     47175.63     47175.63    3899.0337    3899.0337 
    1000   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04764    494.04764 
Loop time of 111.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.957 hours/ns, 8.973 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.09     | 111.09     | 111.09     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048403   | 0.048403   | 0.048403   |   0.0 |  0.04
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.28503    | 0.28503    | 0.28503    |   0.0 |  0.26
Other   |            | 0.01869    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04764    494.04764 
    2000    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8347   -1046.8347 
Loop time of 128.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.795 hours/ns, 7.760 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.58     | 128.58     | 128.58     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059672   | 0.059672   | 0.059672   |   0.0 |  0.05
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.20282    | 0.20282    | 0.20282    |   0.0 |  0.16
Other   |            | 0.01848    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      527754.0 ave      527754 max      527754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527754
Ave neighs/atom = 131.93850
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8347   -1046.8347 
    3000   -13815.169   -13815.169   -13991.258   -13991.258    340.65683    340.65683    48023.876    48023.876   -350.45556   -350.45556 
Loop time of 123.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.410 hours/ns, 8.073 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.53     | 123.53     | 123.53     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094439   | 0.094439   | 0.094439   |   0.0 |  0.08
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.23699    | 0.23699    | 0.23699    |   0.0 |  0.19
Other   |            | 0.01856    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528348.0 ave      528348 max      528348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528348
Ave neighs/atom = 132.08700
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13815.169   -13815.169   -13991.258   -13991.258    340.65683    340.65683    48023.876    48023.876   -350.45556   -350.45556 
    4000   -13814.759   -13814.759   -13988.089   -13988.089    335.31915    335.31915    48032.291    48032.291   -376.54463   -376.54463 
Loop time of 134.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.334 hours/ns, 7.440 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.09     | 134.09     | 134.09     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051125   | 0.051125   | 0.051125   |   0.0 |  0.04
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.24193    | 0.24193    | 0.24193    |   0.0 |  0.18
Other   |            | 0.01842    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528866.0 ave      528866 max      528866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528866
Ave neighs/atom = 132.21650
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13814.759   -13814.759   -13988.089   -13988.089    335.31915    335.31915    48032.291    48032.291   -376.54463   -376.54463 
    5000   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363831   -56.363831 
Loop time of 125.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.955 hours/ns, 7.947 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.44     | 125.44     | 125.44     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098096   | 0.098096   | 0.098096   |   0.0 |  0.08
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.26697    | 0.26697    | 0.26697    |   0.0 |  0.21
Other   |            | 0.03853    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528246.0 ave      528246 max      528246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528246
Ave neighs/atom = 132.06150
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 = 332.700724596933, Press = 165.824774625875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363831   -56.363831 
    6000   -13811.401   -13811.401   -13986.879   -13986.879    339.47484    339.47484    48057.208    48057.208   -763.39646   -763.39646 
Loop time of 122.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.069 hours/ns, 8.153 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.38     | 122.38     | 122.38     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038524   | 0.038524   | 0.038524   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.19256    | 0.19256    | 0.19256    |   0.0 |  0.16
Other   |            | 0.03859    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528396.0 ave      528396 max      528396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528396
Ave neighs/atom = 132.09900
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 = 332.418478296192, Press = 3.05308108396265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13811.401   -13811.401   -13986.879   -13986.879    339.47484    339.47484    48057.208    48057.208   -763.39646   -763.39646 
    7000    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81368   -231.81368 
Loop time of 128.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.746 hours/ns, 7.771 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.3      | 128.3      | 128.3      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058201   | 0.058201   | 0.058201   |   0.0 |  0.05
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.31237    | 0.31237    | 0.31237    |   0.0 |  0.24
Other   |            | 0.01834    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528384.0 ave      528384 max      528384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528384
Ave neighs/atom = 132.09600
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 = 332.876306548239, Press = -26.4790172912326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81368   -231.81368 
    8000   -13817.323   -13817.323   -13988.808   -13988.808    331.75022    331.75022    47955.387    47955.387    1691.3752    1691.3752 
Loop time of 127.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.500 hours/ns, 7.825 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.48     | 127.48     | 127.48     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059417   | 0.059417   | 0.059417   |   0.0 |  0.05
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.24505    | 0.24505    | 0.24505    |   0.0 |  0.19
Other   |            | 0.01883    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528596.0 ave      528596 max      528596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528596
Ave neighs/atom = 132.14900
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 = 333.088049443476, Press = -18.5966383560898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13817.323   -13817.323   -13988.808   -13988.808    331.75022    331.75022    47955.387    47955.387    1691.3752    1691.3752 
    9000   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9852    2704.9852 
Loop time of 128.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.728 hours/ns, 7.775 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.3      | 128.3      | 128.3      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058276   | 0.058276   | 0.058276   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.24715    | 0.24715    | 0.24715    |   0.0 |  0.19
Other   |            | 0.01861    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528696.0 ave      528696 max      528696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528696
Ave neighs/atom = 132.17400
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 = 333.377252593734, Press = 7.67462263026097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9852    2704.9852 
   10000    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.07105    138.07105 
Loop time of 128.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.739 hours/ns, 7.772 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.2      | 128.2      | 128.2      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058149   | 0.058149   | 0.058149   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.37344    | 0.37344    | 0.37344    |   0.0 |  0.29
Other   |            | 0.03255    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529100.0 ave      529100 max      529100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529100
Ave neighs/atom = 132.27500
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 = 333.646982508592, Press = 7.04274743781804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.07105    138.07105 
   11000   -13815.342   -13815.342   -13987.204   -13987.204    332.47805    332.47805    48040.925    48040.925     -551.239     -551.239 
Loop time of 123.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.179 hours/ns, 8.127 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.65     | 122.65     | 122.65     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057873   | 0.057873   | 0.057873   |   0.0 |  0.05
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.28088    | 0.28088    | 0.28088    |   0.0 |  0.23
Other   |            | 0.0584     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528712.0 ave      528712 max      528712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528712
Ave neighs/atom = 132.17800
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 = 333.418372857959, Press = 5.0855413111004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13815.342   -13815.342   -13987.204   -13987.204    332.47805    332.47805    48040.925    48040.925     -551.239     -551.239 
   12000   -13820.456   -13820.456   -13987.819   -13987.819    323.77507    323.77507     48042.77     48042.77   -781.88224   -781.88224 
Loop time of 123.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.174 hours/ns, 8.128 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.74     | 122.74     | 122.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047968   | 0.047968   | 0.047968   |   0.0 |  0.04
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.22153    | 0.22153    | 0.22153    |   0.0 |  0.18
Other   |            | 0.01839    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528082.0 ave      528082 max      528082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528082
Ave neighs/atom = 132.02050
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 = 333.326129036511, Press = 0.620993447406067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13820.456   -13820.456   -13987.819   -13987.819    323.77507    323.77507     48042.77     48042.77   -781.88224   -781.88224 
   13000   -13816.045   -13816.045   -13987.804   -13987.804    332.28049    332.28049    48058.409    48058.409   -1112.5824   -1112.5824 
Loop time of 116.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.438 hours/ns, 8.563 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.43     | 116.43     | 116.43     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037814   | 0.037814   | 0.037814   |   0.0 |  0.03
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.28762    | 0.28762    | 0.28762    |   0.0 |  0.25
Other   |            | 0.01849    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528154.0 ave      528154 max      528154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528154
Ave neighs/atom = 132.03850
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 = 333.201637711439, Press = -4.86006571302014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13816.045   -13816.045   -13987.804   -13987.804    332.28049    332.28049    48058.409    48058.409   -1112.5824   -1112.5824 
   14000   -13815.125   -13815.125   -13986.631   -13986.631    331.78901    331.78901    47990.606    47990.606    1019.6297    1019.6297 
Loop time of 121.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.842 hours/ns, 8.208 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.48     | 121.48     | 121.48     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078354   | 0.078354   | 0.078354   |   0.0 |  0.06
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.25369    | 0.25369    | 0.25369    |   0.0 |  0.21
Other   |            | 0.01864    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      527862.0 ave      527862 max      527862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527862
Ave neighs/atom = 131.96550
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 = 332.883102703358, Press = -5.27108026752009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13815.125   -13815.125   -13986.631   -13986.631    331.78901    331.78901    47990.606    47990.606    1019.6297    1019.6297 
   15000   -13817.643   -13817.643   -13988.021   -13988.021    329.60861    329.60861    47947.633    47947.633    2091.3109    2091.3109 
Loop time of 115.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.976 hours/ns, 8.687 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.8      | 114.8      | 114.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058296   | 0.058296   | 0.058296   |   0.0 |  0.05
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.23482    | 0.23482    | 0.23482    |   0.0 |  0.20
Other   |            | 0.0183     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528594.0 ave      528594 max      528594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528594
Ave neighs/atom = 132.14850
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 = 332.945232765972, Press = -1.07034302422841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13817.643   -13817.643   -13988.021   -13988.021    329.60861    329.60861    47947.633    47947.633    2091.3109    2091.3109 
   16000   -13815.752   -13815.752   -13991.558   -13991.558    340.10902    340.10902    47978.935    47978.935    881.52554    881.52554 
Loop time of 120.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.716 ns/day, 33.517 hours/ns, 8.288 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.35     | 120.35     | 120.35     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057984   | 0.057984   | 0.057984   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.23163    | 0.23163    | 0.23163    |   0.0 |  0.19
Other   |            | 0.01862    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529016.0 ave      529016 max      529016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529016
Ave neighs/atom = 132.25400
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 = 333.165288971073, Press = 3.03275077320371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13815.752   -13815.752   -13991.558   -13991.558    340.10902    340.10902    47978.935    47978.935    881.52554    881.52554 
   17000    -13811.87    -13811.87   -13984.857   -13984.857    334.65423    334.65423    48029.179    48029.179    203.74995    203.74995 
Loop time of 112.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.137 hours/ns, 8.921 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.78     | 111.78     | 111.78     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055731   | 0.055731   | 0.055731   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.22213    | 0.22213    | 0.22213    |   0.0 |  0.20
Other   |            | 0.03851    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528714.0 ave      528714 max      528714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528714
Ave neighs/atom = 132.17850
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 = 333.218427502495, Press = 3.24625787461322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13811.87    -13811.87   -13984.857   -13984.857    334.65423    334.65423    48029.179    48029.179    203.74995    203.74995 
   18000   -13816.823   -13816.823   -13989.723   -13989.723    334.48722    334.48722    48041.635    48041.635   -734.00197   -734.00197 
Loop time of 113.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.550 hours/ns, 8.804 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.24     | 113.24     | 113.24     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10387    | 0.10387    | 0.10387    |   0.0 |  0.09
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.22154    | 0.22154    | 0.22154    |   0.0 |  0.20
Other   |            | 0.01847    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528096.0 ave      528096 max      528096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528096
Ave neighs/atom = 132.02400
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 = 333.202198341647, Press = 1.97304956925938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13816.823   -13816.823   -13989.723   -13989.723    334.48722    334.48722    48041.635    48041.635   -734.00197   -734.00197 
   19000   -13817.331   -13817.331     -13987.7     -13987.7    329.59015    329.59015    48048.486    48048.486    -780.4407    -780.4407 
Loop time of 107.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.723 hours/ns, 9.346 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.74     | 106.74     | 106.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037816   | 0.037816   | 0.037816   |   0.0 |  0.04
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.20172    | 0.20172    | 0.20172    |   0.0 |  0.19
Other   |            | 0.01837    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528520.0 ave      528520 max      528520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528520
Ave neighs/atom = 132.13000
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 = 333.166402123162, Press = -0.627250198115786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13817.331   -13817.331     -13987.7     -13987.7    329.59015    329.59015    48048.486    48048.486    -780.4407    -780.4407 
   20000   -13815.553   -13815.553   -13989.012   -13989.012    335.56737    335.56737    48038.942    48038.942   -460.24849   -460.24849 
Loop time of 115.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.090 hours/ns, 8.656 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.15     | 115.15     | 115.15     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088069   | 0.088069   | 0.088069   |   0.0 |  0.08
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.23219    | 0.23219    | 0.23219    |   0.0 |  0.20
Other   |            | 0.05853    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528244.0 ave      528244 max      528244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528244
Ave neighs/atom = 132.06100
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 = 333.088858872111, Press = -1.4167003563861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13815.553   -13815.553   -13989.012   -13989.012    335.56737    335.56737    48038.942    48038.942   -460.24849   -460.24849 
   21000   -13813.485   -13813.485   -13985.898   -13985.898    333.54387    333.54387    47994.603    47994.603    961.42937    961.42937 
Loop time of 110.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.712 hours/ns, 9.045 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.23     | 110.23     | 110.23     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040585   | 0.040585   | 0.040585   |   0.0 |  0.04
Output  | 5.68e-05   | 5.68e-05   | 5.68e-05   |   0.0 |  0.00
Modify  | 0.27375    | 0.27375    | 0.27375    |   0.0 |  0.25
Other   |            | 0.01861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528390.0 ave      528390 max      528390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528390
Ave neighs/atom = 132.09750
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
48020.4546157502

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0