# 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 4.939586490392685*${_u_distance}
variable latticeconst_converted equal 4.939586490392685*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93958649039268
Lattice spacing in x,y,z = 4.93959 4.93959 4.93959
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468969 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120523.513164844    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120523.513164844*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120523.513164844 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 12.1546
  ghost atom cutoff = 12.1546
  binsize = 6.0773, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1546
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7916.0532   -7916.0532   -8067.5857   -8067.5857       293.15       293.15    120523.51    120523.51    1342.9279    1342.9279 
    1000   -7745.5086   -7745.5086   -7897.1546   -7897.1546    293.36949    293.36949    122474.76    122474.76    280.41369    280.41369 
Loop time of 43.4135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.059 hours/ns, 23.034 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.888     | 42.888     | 42.888     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.38261    | 0.38261    | 0.38261    |   0.0 |  0.88
Other   |            | 0.02065    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7745.5086   -7745.5086   -7897.1546   -7897.1546    293.36949    293.36949    122474.76    122474.76    280.41369    280.41369 
    2000   -7772.2727   -7772.2727   -7917.2383   -7917.2383    280.44572    280.44572    122419.01    122419.01   -287.09347   -287.09347 
Loop time of 41.8937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.334     | 41.334     | 41.334     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18271    | 0.18271    | 0.18271    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.85
Other   |            | 0.02081    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8227 ave 8227 max 8227 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:  940966 ave 940966 max 940966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940966
Ave neighs/atom = 235.242
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7772.2727   -7772.2727   -7917.2383   -7917.2383    280.44572    280.44572    122419.01    122419.01   -287.09347   -287.09347 
    3000   -7756.9687   -7756.9687   -7909.8541   -7909.8541     295.7673     295.7673    122471.15    122471.15   -120.72959   -120.72959 
Loop time of 42.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.053 ns/day, 11.692 hours/ns, 23.758 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.553     | 41.553     | 41.553     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072121   | 0.072121   | 0.072121   |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.44518    | 0.44518    | 0.44518    |   0.0 |  1.06
Other   |            | 0.02096    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 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:  941402 ave 941402 max 941402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941402
Ave neighs/atom = 235.351
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7756.9687   -7756.9687   -7909.8541   -7909.8541     295.7673     295.7673    122471.15    122471.15   -120.72959   -120.72959 
    4000   -7759.7354   -7759.7354   -7913.2958   -7913.2958    297.07303    297.07303    122441.04    122441.04   -126.88095   -126.88095 
Loop time of 42.2307 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.752     | 41.752     | 41.752     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13273    | 0.13273    | 0.13273    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32519    | 0.32519    | 0.32519    |   0.0 |  0.77
Other   |            | 0.02089    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8225 ave 8225 max 8225 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:  940976 ave 940976 max 940976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940976
Ave neighs/atom = 235.244
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7759.7354   -7759.7354   -7913.2958   -7913.2958    297.07303    297.07303    122441.04    122441.04   -126.88095   -126.88095 
    5000   -7757.9239   -7757.9239   -7912.1067   -7912.1067    298.27711    298.27711    122382.05    122382.05    124.41813    124.41813 
Loop time of 41.6311 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.075 ns/day, 11.564 hours/ns, 24.021 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.123     | 41.123     | 41.123     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13242    | 0.13242    | 0.13242    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35516    | 0.35516    | 0.35516    |   0.0 |  0.85
Other   |            | 0.02092    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  940928 ave 940928 max 940928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940928
Ave neighs/atom = 235.232
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 = 296.05694922138, Press = 193.275475796809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7757.9239   -7757.9239   -7912.1067   -7912.1067    298.27711    298.27711    122382.05    122382.05    124.41813    124.41813 
    6000    -7764.981    -7764.981   -7913.1735   -7913.1735     286.6883     286.6883    122212.96    122212.96    590.56322    590.56322 
Loop time of 43.0876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.005 ns/day, 11.969 hours/ns, 23.209 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.635     | 42.635     | 42.635     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29953    | 0.29953    | 0.29953    |   0.0 |  0.70
Other   |            | 0.04062    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8225 ave 8225 max 8225 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:  941672 ave 941672 max 941672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941672
Ave neighs/atom = 235.418
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 = 293.148658286948, Press = 10.2422427083827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7764.981    -7764.981   -7913.1735   -7913.1735     286.6883     286.6883    122212.96    122212.96    590.56322    590.56322 
    7000   -7763.2098   -7763.2098   -7913.0763   -7913.0763    289.92673    289.92673     122383.3     122383.3    23.123791    23.123791 
Loop time of 42.3758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.039 ns/day, 11.771 hours/ns, 23.598 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.853     | 41.853     | 41.853     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13284    | 0.13284    | 0.13284    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35241    | 0.35241    | 0.35241    |   0.0 |  0.83
Other   |            | 0.0375     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 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:  943724 ave 943724 max 943724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943724
Ave neighs/atom = 235.931
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 = 293.510424522716, Press = 0.665297744875621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7763.2098   -7763.2098   -7913.0763   -7913.0763    289.92673    289.92673     122383.3     122383.3    23.123791    23.123791 
    8000   -7760.7703   -7760.7703   -7914.2415   -7914.2415    296.90038    296.90038    122325.06    122325.06    224.51616    224.51616 
Loop time of 39.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.172 ns/day, 11.047 hours/ns, 25.145 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    | 39.237     | 39.237     | 39.237     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15243    | 0.15243    | 0.15243    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35974    | 0.35974    | 0.35974    |   0.0 |  0.90
Other   |            | 0.02125    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 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:  941774 ave 941774 max 941774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941774
Ave neighs/atom = 235.444
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 = 293.271253405512, Press = -3.45798611939488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7760.7703   -7760.7703   -7914.2415   -7914.2415    296.90038    296.90038    122325.06    122325.06    224.51616    224.51616 
    9000   -7765.8618   -7765.8618   -7914.7207   -7914.7207    287.97773    287.97773    122565.61    122565.61   -653.81984   -653.81984 
Loop time of 38.3376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.649 hours/ns, 26.084 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    | 37.792     | 37.792     | 37.792     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2134     | 0.2134     | 0.2134     |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27112    | 0.27112    | 0.27112    |   0.0 |  0.71
Other   |            | 0.06089    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 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:  942306 ave 942306 max 942306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942306
Ave neighs/atom = 235.577
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 = 293.090487661157, Press = -2.78879965098068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7765.8618   -7765.8618   -7914.7207   -7914.7207    287.97773    287.97773    122565.61    122565.61   -653.81984   -653.81984 
   10000   -7756.1346   -7756.1346   -7907.1309   -7907.1309    292.11262    292.11262    122576.11    122576.11     -416.901     -416.901 
Loop time of 37.3977 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.956     | 36.956     | 36.956     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093597   | 0.093597   | 0.093597   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28053    | 0.28053    | 0.28053    |   0.0 |  0.75
Other   |            | 0.06795    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8207 ave 8207 max 8207 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:  940160 ave 940160 max 940160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940160
Ave neighs/atom = 235.04
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 = 293.13607939612, Press = 1.76287387835738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7756.1346   -7756.1346   -7907.1309   -7907.1309    292.11262    292.11262    122576.11    122576.11     -416.901     -416.901 
   11000    -7760.902    -7760.902   -7911.5024   -7911.5024    291.34677    291.34677    122468.31    122468.31   -184.38002   -184.38002 
Loop time of 35.3979 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.833 hours/ns, 28.250 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.978     | 34.978     | 34.978     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10574    | 0.10574    | 0.10574    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29281    | 0.29281    | 0.29281    |   0.0 |  0.83
Other   |            | 0.02098    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  940168 ave 940168 max 940168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940168
Ave neighs/atom = 235.042
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 = 293.16215769833, Press = 2.04561613194227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7760.902    -7760.902   -7911.5024   -7911.5024    291.34677    291.34677    122468.31    122468.31   -184.38002   -184.38002 
   12000    -7758.955    -7758.955   -7909.7477   -7909.7477    291.71856    291.71856    122431.96    122431.96 -0.057350385 -0.057350385 
Loop time of 35.5537 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.876 hours/ns, 28.126 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.199     | 35.199     | 35.199     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073049   | 0.073049   | 0.073049   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26007    | 0.26007    | 0.26007    |   0.0 |  0.73
Other   |            | 0.02107    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 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:  941024 ave 941024 max 941024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941024
Ave neighs/atom = 235.256
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 = 293.058431488289, Press = 1.85206774190231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7758.955    -7758.955   -7909.7477   -7909.7477    291.71856    291.71856    122431.96    122431.96 -0.057350385 -0.057350385 
   13000   -7757.4168   -7757.4168   -7913.5228   -7913.5228    301.99756    301.99756    122369.92    122369.92    140.67289    140.67289 
Loop time of 30.3741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.437 hours/ns, 32.923 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.903     | 29.903     | 29.903     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11192    | 0.11192    | 0.11192    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27648    | 0.27648    | 0.27648    |   0.0 |  0.91
Other   |            | 0.08221    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 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:  941380 ave 941380 max 941380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941380
Ave neighs/atom = 235.345
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 = 293.268667105373, Press = 0.507547337259345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7757.4168   -7757.4168   -7913.5228   -7913.5228    301.99756    301.99756    122369.92    122369.92    140.67289    140.67289 
   14000   -7762.0131   -7762.0131   -7914.7702   -7914.7702    295.51899    295.51899    122369.21    122369.21    52.398777    52.398777 
Loop time of 32.9412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.623 ns/day, 9.150 hours/ns, 30.357 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.568     | 32.568     | 32.568     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052367   | 0.052367   | 0.052367   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29963    | 0.29963    | 0.29963    |   0.0 |  0.91
Other   |            | 0.02084    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8217 ave 8217 max 8217 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:  942042 ave 942042 max 942042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942042
Ave neighs/atom = 235.511
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 = 293.395578350501, Press = -0.131839132537287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7762.0131   -7762.0131   -7914.7702   -7914.7702    295.51899    295.51899    122369.21    122369.21    52.398777    52.398777 
   15000   -7758.8874   -7758.8874    -7912.301    -7912.301    296.78904    296.78904    122586.03    122586.03    -586.6781    -586.6781 
Loop time of 34.9744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.470 ns/day, 9.715 hours/ns, 28.592 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    | 34.511     | 34.511     | 34.511     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11289    | 0.11289    | 0.11289    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27943    | 0.27943    | 0.27943    |   0.0 |  0.80
Other   |            | 0.07089    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8218 ave 8218 max 8218 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:  941688 ave 941688 max 941688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941688
Ave neighs/atom = 235.422
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 = 293.37144022628, Press = -0.717737650246789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7758.8874   -7758.8874    -7912.301    -7912.301    296.78904    296.78904    122586.03    122586.03    -586.6781    -586.6781 
   16000   -7766.4657   -7766.4657   -7915.2801   -7915.2801    287.89159    287.89159    122491.23    122491.23   -406.58275   -406.58275 
Loop time of 35.3493 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.819 hours/ns, 28.289 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.879     | 34.879     | 34.879     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3361     | 0.3361     | 0.3361     |   0.0 |  0.95
Other   |            | 0.02117    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  940094 ave 940094 max 940094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940094
Ave neighs/atom = 235.024
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 = 293.304498354524, Press = 1.15286740595732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7766.4657   -7766.4657   -7915.2801   -7915.2801    287.89159    287.89159    122491.23    122491.23   -406.58275   -406.58275 
   17000   -7761.3951   -7761.3951   -7909.9543   -7909.9543    287.39787    287.39787    122418.88    122418.88    14.100257    14.100257 
Loop time of 28.8796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.627 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.418     | 28.418     | 28.418     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11401    | 0.11401    | 0.11401    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2665     | 0.2665     | 0.2665     |   0.0 |  0.92
Other   |            | 0.0813     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 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:  940810 ave 940810 max 940810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940810
Ave neighs/atom = 235.202
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 = 293.187058444609, Press = 1.79961355482451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7761.3951   -7761.3951   -7909.9543   -7909.9543    287.39787    287.39787    122418.88    122418.88    14.100257    14.100257 
   18000   -7757.7862   -7757.7862   -7911.1296   -7911.1296    296.65333    296.65333    122451.89    122451.89   -90.588157   -90.588157 
Loop time of 27.2452 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.171 ns/day, 7.568 hours/ns, 36.704 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.909     | 26.909     | 26.909     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094013   | 0.094013   | 0.094013   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20097    | 0.20097    | 0.20097    |   0.0 |  0.74
Other   |            | 0.04146    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8214 ave 8214 max 8214 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:  941502 ave 941502 max 941502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941502
Ave neighs/atom = 235.375
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 = 293.235038684913, Press = 1.42175861886303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7757.7862   -7757.7862   -7911.1296   -7911.1296    296.65333    296.65333    122451.89    122451.89   -90.588157   -90.588157 
   19000   -7763.6037   -7763.6037   -7913.8603   -7913.8603    290.68158    290.68158    122304.11    122304.11    291.42627    291.42627 
Loop time of 26.2897 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.303 hours/ns, 38.038 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.964     | 25.964     | 25.964     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053477   | 0.053477   | 0.053477   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25073    | 0.25073    | 0.25073    |   0.0 |  0.95
Other   |            | 0.02174    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8219 ave 8219 max 8219 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:  941248 ave 941248 max 941248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941248
Ave neighs/atom = 235.312
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 = 293.308028302445, Press = 2.45323243284088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7763.6037   -7763.6037   -7913.8603   -7913.8603    290.68158    290.68158    122304.11    122304.11    291.42627    291.42627 
   20000   -7764.7995   -7764.7995   -7915.0946   -7915.0946    290.75599    290.75599     122219.4     122219.4    540.99449    540.99449 
Loop time of 30.0034 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.880 ns/day, 8.334 hours/ns, 33.330 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.647     | 29.647     | 29.647     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093704   | 0.093704   | 0.093704   |   0.0 |  0.31
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24146    | 0.24146    | 0.24146    |   0.0 |  0.80
Other   |            | 0.02119    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8220 ave 8220 max 8220 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:  942562 ave 942562 max 942562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942562
Ave neighs/atom = 235.641
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 = 293.225993617078, Press = 0.764949625388349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7764.7995   -7764.7995   -7915.0946   -7915.0946    290.75599    290.75599     122219.4     122219.4    540.99449    540.99449 
   21000    -7765.017    -7765.017    -7915.919    -7915.919    291.93003    291.93003    122247.32    122247.32    421.92359    421.92359 
Loop time of 28.5206 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.029 ns/day, 7.922 hours/ns, 35.062 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.154     | 28.154     | 28.154     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093531   | 0.093531   | 0.093531   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24174    | 0.24174    | 0.24174    |   0.0 |  0.85
Other   |            | 0.03117    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8208 ave 8208 max 8208 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:  943274 ave 943274 max 943274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943274
Ave neighs/atom = 235.819
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 = 293.188458560472, Press = 0.238095333370479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -7765.017    -7765.017    -7915.919    -7915.919    291.93003    291.93003    122247.32    122247.32    421.92359    421.92359 
   22000    -7758.527    -7758.527   -7909.7081   -7909.7081    292.47006    292.47006    122395.41    122395.41      126.255      126.255 
Loop time of 27.1193 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.533 hours/ns, 36.874 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.736     | 26.736     | 26.736     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094438   | 0.094438   | 0.094438   |   0.0 |  0.35
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.24721    | 0.24721    | 0.24721    |   0.0 |  0.91
Other   |            | 0.04119    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8212 ave 8212 max 8212 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:  942850 ave 942850 max 942850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942850
Ave neighs/atom = 235.713
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 = 293.206192274431, Press = 0.776422701883397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -7758.527    -7758.527   -7909.7081   -7909.7081    292.47006    292.47006    122395.41    122395.41      126.255      126.255 
   23000   -7759.4001   -7759.4001   -7912.8131   -7912.8131    296.78785    296.78785     122268.8     122268.8     468.5024     468.5024 
Loop time of 26.9859 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.496 hours/ns, 37.056 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.669     | 26.669     | 26.669     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18119    | 0.18119    | 0.18119    |   0.0 |  0.67
Other   |            | 0.02136    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 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:  941626 ave 941626 max 941626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941626
Ave neighs/atom = 235.406
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 = 293.223265091022, Press = 0.480905336093154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7759.4001   -7759.4001   -7912.8131   -7912.8131    296.78785    296.78785     122268.8     122268.8     468.5024     468.5024 
   24000   -7757.9687   -7757.9687   -7911.3617   -7911.3617    296.74918    296.74918    122150.12    122150.12    923.30363    923.30363 
Loop time of 26.0502 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.317 ns/day, 7.236 hours/ns, 38.387 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.698     | 25.698     | 25.698     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08193    | 0.08193    | 0.08193    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23903    | 0.23903    | 0.23903    |   0.0 |  0.92
Other   |            | 0.0315     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8212 ave 8212 max 8212 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:  942734 ave 942734 max 942734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942734
Ave neighs/atom = 235.684
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 = 293.342966335685, Press = -0.615598448626066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7757.9687   -7757.9687   -7911.3617   -7911.3617    296.74918    296.74918    122150.12    122150.12    923.30363    923.30363 
   25000   -7764.7997   -7764.7997    -7911.767    -7911.767     284.3182     284.3182    122376.81    122376.81    72.409191    72.409191 
Loop time of 26.1057 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.252 hours/ns, 38.306 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.76      | 25.76      | 25.76      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089184   | 0.089184   | 0.089184   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18117    | 0.18117    | 0.18117    |   0.0 |  0.69
Other   |            | 0.07508    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 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:  943976 ave 943976 max 943976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943976
Ave neighs/atom = 235.994
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 = 293.290527980969, Press = -0.72621206737702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7764.7997   -7764.7997    -7911.767    -7911.767     284.3182     284.3182    122376.81    122376.81    72.409191    72.409191 
   26000   -7761.9741   -7761.9741   -7913.4664   -7913.4664    293.07207    293.07207    122459.53    122459.53   -231.32375   -231.32375 
Loop time of 24.555 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.277     | 24.277     | 24.277     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054121   | 0.054121   | 0.054121   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20257    | 0.20257    | 0.20257    |   0.0 |  0.82
Other   |            | 0.02133    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 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:  941706 ave 941706 max 941706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941706
Ave neighs/atom = 235.427
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 = 293.252553615465, Press = 0.226927916994058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7761.9741   -7761.9741   -7913.4664   -7913.4664    293.07207    293.07207    122459.53    122459.53   -231.32375   -231.32375 
   27000   -7761.5227   -7761.5227   -7910.0637   -7910.0637    287.36261    287.36261    122503.09    122503.09   -279.43379   -279.43379 
Loop time of 25.0126 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.948 hours/ns, 39.980 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.709     | 24.709     | 24.709     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053961   | 0.053961   | 0.053961   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18864    | 0.18864    | 0.18864    |   0.0 |  0.75
Other   |            | 0.06135    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8223 ave 8223 max 8223 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:  941284 ave 941284 max 941284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941284
Ave neighs/atom = 235.321
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
122410.757247307

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0