# 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 3.607352703809738*${_u_distance}
variable latticeconst_converted equal 3.607352703809738*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.60735270380974
Lattice spacing in x,y,z = 3.60735 3.60735 3.60735
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000436068 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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 46942.4573939622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46942.4573939622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46942.4573939622 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 = 12.1544
  ghost atom cutoff = 12.1544
  binsize = 6.0772, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1544
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13977.872   -13977.872   -14139.743   -14139.743       313.15       313.15    46942.457    46942.457     3683.114     3683.114 
    1000   -13804.736   -13804.736   -13969.495   -13969.495    318.73896    318.73896    47477.775    47477.775   -831.64551   -831.64551 
Loop time of 101.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.190 hours/ns, 9.854 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.97     | 100.97     | 100.97     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14226    | 0.14226    | 0.14226    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3166     | 0.3166     | 0.3166     |   0.0 |  0.31
Other   |            | 0.05344    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13804.736   -13804.736   -13969.495   -13969.495    318.73896    318.73896    47477.775    47477.775   -831.64551   -831.64551 
    2000   -13815.397   -13815.397   -13973.397   -13973.397     305.6616     305.6616    47440.386    47440.386   -214.36782   -214.36782 
Loop time of 100.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.861 ns/day, 27.870 hours/ns, 9.967 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.817     | 99.817     | 99.817     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18157    | 0.18157    | 0.18157    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31143    | 0.31143    | 0.31143    |   0.0 |  0.31
Other   |            | 0.02329    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51617e+06 ave 2.51617e+06 max 2.51617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516168
Ave neighs/atom = 629.042
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13815.397   -13815.397   -13973.397   -13973.397     305.6616     305.6616    47440.386    47440.386   -214.36782   -214.36782 
    3000   -13812.448   -13812.448   -13977.794   -13977.794    319.87327    319.87327    47406.569    47406.569    685.46696    685.46696 
Loop time of 100.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.857 ns/day, 28.005 hours/ns, 9.919 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.23     | 100.23     | 100.23     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23177    | 0.23177    | 0.23177    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3122     | 0.3122     | 0.3122     |   0.0 |  0.31
Other   |            | 0.04345    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5175e+06 ave 2.5175e+06 max 2.5175e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517498
Ave neighs/atom = 629.375
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13812.448   -13812.448   -13977.794   -13977.794    319.87327    319.87327    47406.569    47406.569    685.46696    685.46696 
    4000   -13811.932   -13811.932   -13973.677   -13973.677    312.90619    312.90619     47431.45     47431.45    138.14738    138.14738 
Loop time of 98.5209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.367 hours/ns, 10.150 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.011     | 98.011     | 98.011     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15267    | 0.15267    | 0.15267    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29335    | 0.29335    | 0.29335    |   0.0 |  0.30
Other   |            | 0.06356    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51836e+06 ave 2.51836e+06 max 2.51836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518358
Ave neighs/atom = 629.59
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13811.932   -13811.932   -13973.677   -13973.677    312.90619    312.90619     47431.45     47431.45    138.14738    138.14738 
    5000   -13815.707   -13815.707   -13977.591   -13977.591    313.17735    313.17735    47466.102    47466.102   -1122.0197   -1122.0197 
Loop time of 96.3813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 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    | 95.881     | 95.881     | 95.881     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.13
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.3333     | 0.3333     | 0.3333     |   0.0 |  0.35
Other   |            | 0.04363    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51704e+06 ave 2.51704e+06 max 2.51704e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517042
Ave neighs/atom = 629.26
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 = 312.701171447338, Press = -135.46212237492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13815.707   -13815.707   -13977.591   -13977.591    313.17735    313.17735    47466.102    47466.102   -1122.0197   -1122.0197 
    6000   -13808.891   -13808.891   -13973.852   -13973.852    319.12736    319.12736    47389.179    47389.179    1405.7241    1405.7241 
Loop time of 94.3382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.205 hours/ns, 10.600 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.934     | 93.934     | 93.934     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16253    | 0.16253    | 0.16253    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19821    | 0.19821    | 0.19821    |   0.0 |  0.21
Other   |            | 0.04348    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5162e+06 ave 2.5162e+06 max 2.5162e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516204
Ave neighs/atom = 629.051
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 = 312.796965714106, Press = -46.2305780176937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13808.891   -13808.891   -13973.852   -13973.852    319.12736    319.12736    47389.179    47389.179    1405.7241    1405.7241 
    7000   -13815.982   -13815.982   -13979.175   -13979.175    315.70795    315.70795    47388.342    47388.342    1035.1014    1035.1014 
Loop time of 109.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.442 hours/ns, 9.125 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.99     | 108.99     | 108.99     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19343    | 0.19343    | 0.19343    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37821    | 0.37821    | 0.37821    |   0.0 |  0.35
Other   |            | 0.03366    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51964e+06 ave 2.51964e+06 max 2.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519638
Ave neighs/atom = 629.909
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 = 313.037933859577, Press = 31.2200410229251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13815.982   -13815.982   -13979.175   -13979.175    315.70795    315.70795    47388.342    47388.342    1035.1014    1035.1014 
    8000   -13810.046   -13810.046   -13973.661   -13973.661    316.52267    316.52267    47474.404    47474.404   -1074.1096   -1074.1096 
Loop time of 106.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.493 hours/ns, 9.418 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.61     | 105.61     | 105.61     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26245    | 0.26245    | 0.26245    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23678    | 0.23678    | 0.23678    |   0.0 |  0.22
Other   |            | 0.06335    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51877e+06 ave 2.51877e+06 max 2.51877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518768
Ave neighs/atom = 629.692
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 = 313.013411485142, Press = -0.488840777354494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13810.046   -13810.046   -13973.661   -13973.661    316.52267    316.52267    47474.404    47474.404   -1074.1096   -1074.1096 
    9000   -13812.876   -13812.876   -13977.589   -13977.589    318.64845    318.64845    47420.383    47420.383    257.20906    257.20906 
Loop time of 99.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.581 hours/ns, 10.071 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.741     | 98.741     | 98.741     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22225    | 0.22225    | 0.22225    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30598    | 0.30598    | 0.30598    |   0.0 |  0.31
Other   |            | 0.02326    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51612e+06 ave 2.51612e+06 max 2.51612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516122
Ave neighs/atom = 629.03
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 = 313.037990252209, Press = -5.05693965984569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13812.876   -13812.876   -13977.589   -13977.589    318.64845    318.64845    47420.383    47420.383    257.20906    257.20906 
   10000   -13813.453   -13813.453   -13976.407   -13976.407    315.24539    315.24539    47421.375    47421.375    258.77401    258.77401 
Loop time of 96.5837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.829 hours/ns, 10.354 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.181     | 96.181     | 96.181     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14204    | 0.14204    | 0.14204    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23755    | 0.23755    | 0.23755    |   0.0 |  0.25
Other   |            | 0.02345    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51795e+06 ave 2.51795e+06 max 2.51795e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517952
Ave neighs/atom = 629.488
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 = 312.759091943758, Press = 4.90697651260421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13813.453   -13813.453   -13976.407   -13976.407    315.24539    315.24539    47421.375    47421.375    258.77401    258.77401 
   11000   -13819.688   -13819.688   -13980.261   -13980.261    310.64021    310.64021     47457.62     47457.62   -1058.3394   -1058.3394 
Loop time of 88.6502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.625 hours/ns, 11.280 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.147     | 88.147     | 88.147     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31726    | 0.31726    | 0.31726    |   0.0 |  0.36
Other   |            | 0.06354    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51852e+06 ave 2.51852e+06 max 2.51852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518518
Ave neighs/atom = 629.63
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 = 312.755006028993, Press = -0.596723180963454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13819.688   -13819.688   -13980.261   -13980.261    310.64021    310.64021     47457.62     47457.62   -1058.3394   -1058.3394 
   12000   -13811.449   -13811.449   -13975.393   -13975.393    317.16122    317.16122    47413.307    47413.307    609.67393    609.67393 
Loop time of 93.6401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.923 ns/day, 26.011 hours/ns, 10.679 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    | 93.217     | 93.217     | 93.217     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14224    | 0.14224    | 0.14224    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23693    | 0.23693    | 0.23693    |   0.0 |  0.25
Other   |            | 0.04359    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51597e+06 ave 2.51597e+06 max 2.51597e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515974
Ave neighs/atom = 628.994
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 = 312.723685073314, Press = -5.11742005299985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13811.449   -13811.449   -13975.393   -13975.393    317.16122    317.16122    47413.307    47413.307    609.67393    609.67393 
   13000   -13817.239   -13817.239   -13979.628   -13979.628    314.15237    314.15237    47380.019    47380.019    1256.5964    1256.5964 
Loop time of 99.6207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.672 hours/ns, 10.038 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.109     | 99.109     | 99.109     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16209    | 0.16209    | 0.16209    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32663    | 0.32663    | 0.32663    |   0.0 |  0.33
Other   |            | 0.02314    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51771e+06 ave 2.51771e+06 max 2.51771e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517714
Ave neighs/atom = 629.428
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 = 312.452797005171, Press = 5.10990734008737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13817.239   -13817.239   -13979.628   -13979.628    314.15237    314.15237    47380.019    47380.019    1256.5964    1256.5964 
   14000   -13810.154   -13810.154   -13973.449   -13973.449    315.90517    315.90517    47503.421    47503.421   -1885.8855   -1885.8855 
Loop time of 103.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.703 hours/ns, 9.678 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.76     | 102.76     | 102.76     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19903    | 0.19903    | 0.19903    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3277     | 0.3277     | 0.3277     |   0.0 |  0.32
Other   |            | 0.04364    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51919e+06 ave 2.51919e+06 max 2.51919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519192
Ave neighs/atom = 629.798
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 = 312.395523328113, Press = 1.34311582967583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13810.154   -13810.154   -13973.449   -13973.449    315.90517    315.90517    47503.421    47503.421   -1885.8855   -1885.8855 
   15000   -13810.862   -13810.862    -13975.57    -13975.57    318.63852    318.63852    47431.842    47431.842    120.35693    120.35693 
Loop time of 97.2338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 27.009 hours/ns, 10.284 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.618     | 96.618     | 96.618     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22141    | 0.22141    | 0.22141    |   0.0 |  0.23
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35074    | 0.35074    | 0.35074    |   0.0 |  0.36
Other   |            | 0.04366    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51514e+06 ave 2.51514e+06 max 2.51514e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515138
Ave neighs/atom = 628.784
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 = 312.508755451424, Press = -5.28118358547399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13810.862   -13810.862    -13975.57    -13975.57    318.63852    318.63852    47431.842    47431.842    120.35693    120.35693 
   16000   -13815.891   -13815.891    -13978.26    -13978.26    314.11271    314.11271    47385.101    47385.101    1183.0666    1183.0666 
Loop time of 92.9019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.930 ns/day, 25.806 hours/ns, 10.764 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.483     | 92.483     | 92.483     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.13
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.25812    | 0.25812    | 0.25812    |   0.0 |  0.28
Other   |            | 0.04345    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51755e+06 ave 2.51755e+06 max 2.51755e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517550
Ave neighs/atom = 629.388
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 = 312.536651474054, Press = 1.4665420175784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13815.891   -13815.891    -13978.26    -13978.26    314.11271    314.11271    47385.101    47385.101    1183.0666    1183.0666 
   17000   -13815.443   -13815.443   -13977.271   -13977.271    313.06733    313.06733    47454.981    47454.981   -736.46317   -736.46317 
Loop time of 89.7889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.941 hours/ns, 11.137 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    | 89.249     | 89.249     | 89.249     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17943    | 0.17943    | 0.17943    |   0.0 |  0.20
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.31724    | 0.31724    | 0.31724    |   0.0 |  0.35
Other   |            | 0.04343    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51951e+06 ave 2.51951e+06 max 2.51951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519508
Ave neighs/atom = 629.877
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 = 312.367890419943, Press = 1.55093729190993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13815.443   -13815.443   -13977.271   -13977.271    313.06733    313.06733    47454.981    47454.981   -736.46317   -736.46317 
   18000   -13812.583   -13812.583   -13977.318   -13977.318    318.69106    318.69106    47445.311    47445.311   -423.03922   -423.03922 
Loop time of 82.0498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.792 hours/ns, 12.188 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.657     | 81.657     | 81.657     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13193    | 0.13193    | 0.13193    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23777    | 0.23777    | 0.23777    |   0.0 |  0.29
Other   |            | 0.02351    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51653e+06 ave 2.51653e+06 max 2.51653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516528
Ave neighs/atom = 629.132
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 = 312.412346979623, Press = -2.15623023279465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13812.583   -13812.583   -13977.318   -13977.318    318.69106    318.69106    47445.311    47445.311   -423.03922   -423.03922 
   19000   -13814.102   -13814.102   -13976.615   -13976.615     314.3918     314.3918    47407.833    47407.833    657.18173    657.18173 
Loop time of 75.5006 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.972 hours/ns, 13.245 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.138     | 75.138     | 75.138     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14203    | 0.14203    | 0.14203    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15689    | 0.15689    | 0.15689    |   0.0 |  0.21
Other   |            | 0.06395    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51646e+06 ave 2.51646e+06 max 2.51646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516458
Ave neighs/atom = 629.115
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 = 312.462456180069, Press = -0.38281052290631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13814.102   -13814.102   -13976.615   -13976.615     314.3918     314.3918    47407.833    47407.833    657.18173    657.18173 
   20000    -13809.15    -13809.15   -13973.804   -13973.804    318.53493    318.53493     47444.01     47444.01   -149.77804   -149.77804 
Loop time of 79.3872 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.052 hours/ns, 12.596 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.826     | 78.826     | 78.826     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2205     | 0.2205     | 0.2205     |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31684    | 0.31684    | 0.31684    |   0.0 |  0.40
Other   |            | 0.02339    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51853e+06 ave 2.51853e+06 max 2.51853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518532
Ave neighs/atom = 629.633
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 = 312.534768518054, Press = 1.17573334348963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13809.15    -13809.15   -13973.804   -13973.804    318.53493    318.53493     47444.01     47444.01   -149.77804   -149.77804 
   21000   -13813.543   -13813.543   -13976.942   -13976.942    316.10674    316.10674    47473.243    47473.243    -1235.493    -1235.493 
Loop time of 73.5346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.426 hours/ns, 13.599 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.135     | 73.135     | 73.135     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1225     | 0.1225     | 0.1225     |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25357    | 0.25357    | 0.25357    |   0.0 |  0.34
Other   |            | 0.02344    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51704e+06 ave 2.51704e+06 max 2.51704e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517042
Ave neighs/atom = 629.26
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 = 312.626312137229, Press = -1.87378047163593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13813.543   -13813.543   -13976.942   -13976.942    316.10674    316.10674    47473.243    47473.243    -1235.493    -1235.493 
   22000    -13809.95    -13809.95   -13973.958   -13973.958    317.28475    317.28475    47365.033    47365.033     2091.171     2091.171 
Loop time of 73.9534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.58      | 73.58      | 73.58      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081915   | 0.081915   | 0.081915   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26773    | 0.26773    | 0.26773    |   0.0 |  0.36
Other   |            | 0.02341    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5157e+06 ave 2.5157e+06 max 2.5157e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515696
Ave neighs/atom = 628.924
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 = 312.665102923987, Press = -2.44399244756923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13809.95    -13809.95   -13973.958   -13973.958    317.28475    317.28475    47365.033    47365.033     2091.171     2091.171 
   23000   -13812.366   -13812.366   -13978.181   -13978.181    320.78013    320.78013    47422.415    47422.415    182.40842    182.40842 
Loop time of 73.7699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.492 hours/ns, 13.556 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.428     | 73.428     | 73.428     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10074    | 0.10074    | 0.10074    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21745    | 0.21745    | 0.21745    |   0.0 |  0.29
Other   |            | 0.02381    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52001e+06 ave 2.52001e+06 max 2.52001e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520008
Ave neighs/atom = 630.002
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 = 312.836746168142, Press = 2.94127029330561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13812.366   -13812.366   -13978.181   -13978.181    320.78013    320.78013    47422.415    47422.415    182.40842    182.40842 
   24000   -13810.528   -13810.528   -13972.848   -13972.848    314.01967    314.01967    47483.008    47483.008   -1266.4998   -1266.4998 
Loop time of 76.8162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.125 ns/day, 21.338 hours/ns, 13.018 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.432     | 76.432     | 76.432     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10234    | 0.10234    | 0.10234    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23818    | 0.23818    | 0.23818    |   0.0 |  0.31
Other   |            | 0.04359    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51754e+06 ave 2.51754e+06 max 2.51754e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517540
Ave neighs/atom = 629.385
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 = 312.864647940029, Press = -0.419307112765586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13810.528   -13810.528   -13972.848   -13972.848    314.01967    314.01967    47483.008    47483.008   -1266.4998   -1266.4998 
   25000   -13812.193   -13812.193   -13974.533   -13974.533    314.05655    314.05655    47415.437    47415.437    541.01993    541.01993 
Loop time of 73.0577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 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    | 72.671     | 72.671     | 72.671     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10182    | 0.10182    | 0.10182    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26173    | 0.26173    | 0.26173    |   0.0 |  0.36
Other   |            | 0.02333    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51543e+06 ave 2.51543e+06 max 2.51543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515426
Ave neighs/atom = 628.856
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 = 312.994261200456, Press = -1.59026592855311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13812.193   -13812.193   -13974.533   -13974.533    314.05655    314.05655    47415.437    47415.437    541.01993    541.01993 
   26000   -13811.035   -13811.035   -13975.464   -13975.464    318.09918    318.09918    47407.928    47407.928    760.28775    760.28775 
Loop time of 73.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.521 hours/ns, 13.536 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.539     | 73.539     | 73.539     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13326    | 0.13326    | 0.13326    |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1795     | 0.1795     | 0.1795     |   0.0 |  0.24
Other   |            | 0.02349    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51816e+06 ave 2.51816e+06 max 2.51816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518158
Ave neighs/atom = 629.539
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 = 313.02225138877, Press = 1.17717534141384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13811.035   -13811.035   -13975.464   -13975.464    318.09918    318.09918    47407.928    47407.928    760.28775    760.28775 
   27000    -13810.35    -13810.35   -13973.995   -13973.995    316.58209    316.58209    47477.458    47477.458   -1157.3146   -1157.3146 
Loop time of 91.5513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.431 hours/ns, 10.923 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.07      | 91.07      | 91.07      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19453    | 0.19453    | 0.19453    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22187    | 0.22187    | 0.22187    |   0.0 |  0.24
Other   |            | 0.06464    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51851e+06 ave 2.51851e+06 max 2.51851e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518512
Ave neighs/atom = 629.628
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
47433.1581169895

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0