# 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 4.956557989120483*${_u_distance}
variable latticeconst_converted equal 4.956557989120483*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.95655798912048
Lattice spacing in x,y,z = 4.95656 4.95656 4.95656
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000478983 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_1959LowCutoff_Pb__MO_534638645497_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 121770.075324551    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121770.075324551*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121770.075324551 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.2073
  ghost atom cutoff = 10.2073
  binsize = 5.10366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.2073
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7501.3536   -7501.3536   -7673.5626   -7673.5626       333.15       333.15    121770.08    121770.08     1510.537     1510.537 
    1000   -7305.7081   -7305.7081   -7478.8461   -7478.8461    334.94718    334.94718    124205.87    124205.87   -77.046775   -77.046775 
Loop time of 22.2203 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.888 ns/day, 6.172 hours/ns, 45.004 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.881     | 21.881     | 21.881     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092781   | 0.092781   | 0.092781   |   0.0 |  0.42
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19611    | 0.19611    | 0.19611    |   0.0 |  0.88
Other   |            | 0.05084    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7305.7081   -7305.7081   -7478.8461   -7478.8461    334.94718    334.94718    124205.87    124205.87   -77.046775   -77.046775 
    2000   -7334.4144   -7334.4144   -7502.0232   -7502.0232    324.25061    324.25061    123985.88    123985.88   -238.52585   -238.52585 
Loop time of 21.4684 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.025 ns/day, 5.963 hours/ns, 46.580 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.079     | 21.079     | 21.079     |   0.0 | 98.19
Neigh   | 0.018845   | 0.018845   | 0.018845   |   0.0 |  0.09
Comm    | 0.1133     | 0.1133     | 0.1133     |   0.0 |  0.53
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.21621    | 0.21621    | 0.21621    |   0.0 |  1.01
Other   |            | 0.04077    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8137 ave 8137 max 8137 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:  559428 ave 559428 max 559428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559428
Ave neighs/atom = 139.857
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7334.4144   -7334.4144   -7502.0232   -7502.0232    324.25061    324.25061    123985.88    123985.88   -238.52585   -238.52585 
    3000   -7325.3599   -7325.3599   -7492.2163   -7492.2163    322.79503    322.79503    123900.83    123900.83    392.09816    392.09816 
Loop time of 22.3548 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.865 ns/day, 6.210 hours/ns, 44.733 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.885     | 21.885     | 21.885     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.59
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27623    | 0.27623    | 0.27623    |   0.0 |  1.24
Other   |            | 0.06095    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  559420 ave 559420 max 559420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559420
Ave neighs/atom = 139.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7325.3599   -7325.3599   -7492.2163   -7492.2163    322.79503    322.79503    123900.83    123900.83    392.09816    392.09816 
    4000   -7318.0005   -7318.0005    -7494.605    -7494.605    341.65348    341.65348    124094.11    124094.11   -236.48833   -236.48833 
Loop time of 21.1133 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.092 ns/day, 5.865 hours/ns, 47.363 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.723     | 20.723     | 20.723     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072877   | 0.072877   | 0.072877   |   0.0 |  0.35
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27653    | 0.27653    | 0.27653    |   0.0 |  1.31
Other   |            | 0.04106    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  559638 ave 559638 max 559638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559638
Ave neighs/atom = 139.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7318.0005   -7318.0005    -7494.605    -7494.605    341.65348    341.65348    124094.11    124094.11   -236.48833   -236.48833 
    5000   -7321.4957   -7321.4957   -7497.4005   -7497.4005    340.29974    340.29974    123928.65    123928.65    193.89541    193.89541 
Loop time of 20.919 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.130 ns/day, 5.811 hours/ns, 47.803 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.489     | 20.489     | 20.489     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072533   | 0.072533   | 0.072533   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27609    | 0.27609    | 0.27609    |   0.0 |  1.32
Other   |            | 0.08105    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8121 ave 8121 max 8121 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:  559322 ave 559322 max 559322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559322
Ave neighs/atom = 139.831
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 = 336.349245319821, Press = 224.307812530453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7321.4957   -7321.4957   -7497.4005   -7497.4005    340.29974    340.29974    123928.65    123928.65    193.89541    193.89541 
    6000   -7327.8983   -7327.8983   -7499.0477   -7499.0477    331.10017    331.10017    124102.47    124102.47   -468.87416   -468.87416 
Loop time of 20.8542 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.143 ns/day, 5.793 hours/ns, 47.952 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.33      | 20.33      | 20.33      |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14255    | 0.14255    | 0.14255    |   0.0 |  0.68
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34029    | 0.34029    | 0.34029    |   0.0 |  1.63
Other   |            | 0.04089    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8145 ave 8145 max 8145 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:  559626 ave 559626 max 559626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559626
Ave neighs/atom = 139.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.805908932184, Press = 5.02991890959412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7327.8983   -7327.8983   -7499.0477   -7499.0477    331.10017    331.10017    124102.47    124102.47   -468.87416   -468.87416 
    7000   -7321.6017   -7321.6017   -7497.9815   -7497.9815    341.21854    341.21854    123902.09    123902.09    282.58033    282.58033 
Loop time of 21.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.111 ns/day, 5.839 hours/ns, 47.576 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.645     | 20.645     | 20.645     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092899   | 0.092899   | 0.092899   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22048    | 0.22048    | 0.22048    |   0.0 |  1.05
Other   |            | 0.06085    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  559196 ave 559196 max 559196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559196
Ave neighs/atom = 139.799
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.622849516813, Press = 4.58947603382328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7321.6017   -7321.6017   -7497.9815   -7497.9815    341.21854    341.21854    123902.09    123902.09    282.58033    282.58033 
    8000   -7321.6099   -7321.6099   -7494.7206   -7494.7206    334.89432    334.89432    124059.42    124059.42   -173.58533   -173.58533 
Loop time of 20.9957 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.115 ns/day, 5.832 hours/ns, 47.629 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    | 20.581     | 20.581     | 20.581     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093157   | 0.093157   | 0.093157   |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26072    | 0.26072    | 0.26072    |   0.0 |  1.24
Other   |            | 0.06094    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  559482 ave 559482 max 559482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559482
Ave neighs/atom = 139.87
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.528820607479, Press = 5.37433659006326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7321.6099   -7321.6099   -7494.7206   -7494.7206    334.89432    334.89432    124059.42    124059.42   -173.58533   -173.58533 
    9000   -7324.9719   -7324.9719   -7497.6951   -7497.6951    334.14459    334.14459    124101.88    124101.88   -412.81813   -412.81813 
Loop time of 21.0981 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.095 ns/day, 5.861 hours/ns, 47.398 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    | 20.673     | 20.673     | 20.673     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28099    | 0.28099    | 0.28099    |   0.0 |  1.33
Other   |            | 0.03089    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8126 ave 8126 max 8126 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:  559374 ave 559374 max 559374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559374
Ave neighs/atom = 139.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292068417713, Press = -0.61151685917272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7324.9719   -7324.9719   -7497.6951   -7497.6951    334.14459    334.14459    124101.88    124101.88   -412.81813   -412.81813 
   10000   -7325.8046   -7325.8046   -7496.0837   -7496.0837    329.41639    329.41639    124051.48    124051.48   -216.07043   -216.07043 
Loop time of 21.5462 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.985 hours/ns, 46.412 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.117     | 21.117     | 21.117     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10788    | 0.10788    | 0.10788    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28065    | 0.28065    | 0.28065    |   0.0 |  1.30
Other   |            | 0.04091    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  559432 ave 559432 max 559432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559432
Ave neighs/atom = 139.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30999508547, Press = 3.96122536813265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7325.8046   -7325.8046   -7496.0837   -7496.0837    329.41639    329.41639    124051.48    124051.48   -216.07043   -216.07043 
   11000   -7327.0524   -7327.0524   -7497.6417   -7497.6417     330.0165     330.0165    123839.48    123839.48    439.13849    439.13849 
Loop time of 24.8551 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.476 ns/day, 6.904 hours/ns, 40.233 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    | 24.243     | 24.243     | 24.243     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092304   | 0.092304   | 0.092304   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45942    | 0.45942    | 0.45942    |   0.0 |  1.85
Other   |            | 0.06053    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  559336 ave 559336 max 559336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559336
Ave neighs/atom = 139.834
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.463006098772, Press = -2.82154796984855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7327.0524   -7327.0524   -7497.6417   -7497.6417     330.0165     330.0165    123839.48    123839.48    439.13849    439.13849 
   12000    -7320.696    -7320.696   -7496.8312   -7496.8312    340.74543    340.74543    124086.69    124086.69   -307.65343   -307.65343 
Loop time of 25.0935 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.443 ns/day, 6.970 hours/ns, 39.851 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.421     | 24.421     | 24.421     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11238    | 0.11238    | 0.11238    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4496     | 0.4496     | 0.4496     |   0.0 |  1.79
Other   |            | 0.1108     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  559574 ave 559574 max 559574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559574
Ave neighs/atom = 139.893
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.441068802953, Press = 4.21182521316688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7320.696    -7320.696   -7496.8312   -7496.8312    340.74543    340.74543    124086.69    124086.69   -307.65343   -307.65343 
   13000   -7322.8127   -7322.8127   -7494.2576   -7494.2576    331.67188    331.67188    123993.39    123993.39    57.607111    57.607111 
Loop time of 24.5716 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.516 ns/day, 6.825 hours/ns, 40.697 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.094     | 24.094     | 24.094     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072723   | 0.072723   | 0.072723   |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3635     | 0.3635     | 0.3635     |   0.0 |  1.48
Other   |            | 0.04098    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  559338 ave 559338 max 559338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559338
Ave neighs/atom = 139.834
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.45576647831, Press = 0.642004059772823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7322.8127   -7322.8127   -7494.2576   -7494.2576    331.67188    331.67188    123993.39    123993.39    57.607111    57.607111 
   14000   -7321.1992   -7321.1992   -7493.7509   -7493.7509    333.81305    333.81305    124034.69    124034.69    -47.84102    -47.84102 
Loop time of 24.0605 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.591 ns/day, 6.683 hours/ns, 41.562 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.329     | 23.329     | 23.329     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091874   | 0.091874   | 0.091874   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57876    | 0.57876    | 0.57876    |   0.0 |  2.41
Other   |            | 0.0606     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  559400 ave 559400 max 559400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559400
Ave neighs/atom = 139.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.384722307276, Press = 1.48155375580985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7321.1992   -7321.1992   -7493.7509   -7493.7509    333.81305    333.81305    124034.69    124034.69    -47.84102    -47.84102 
   15000   -7328.1013   -7328.1013    -7495.355    -7495.355    323.56375    323.56375    123903.57    123903.57    276.97058    276.97058 
Loop time of 21.2987 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.057 ns/day, 5.916 hours/ns, 46.951 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.883     | 20.883     | 20.883     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066744   | 0.066744   | 0.066744   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29965    | 0.29965    | 0.29965    |   0.0 |  1.41
Other   |            | 0.04931    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  559460 ave 559460 max 559460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559460
Ave neighs/atom = 139.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.249425869944, Press = 0.93085705968715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7328.1013   -7328.1013    -7495.355    -7495.355    323.56375    323.56375    123903.57    123903.57    276.97058    276.97058 
   16000   -7320.9995   -7320.9995   -7494.2063   -7494.2063    335.08022    335.08022    124075.79    124075.79   -194.85872   -194.85872 
Loop time of 22.4229 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.853 ns/day, 6.229 hours/ns, 44.597 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.789     | 21.789     | 21.789     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.54
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4911     | 0.4911     | 0.4911     |   0.0 |  2.19
Other   |            | 0.02082    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  559564 ave 559564 max 559564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559564
Ave neighs/atom = 139.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.108729146255, Press = -0.4092740215968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7320.9995   -7320.9995   -7494.2063   -7494.2063    335.08022    335.08022    124075.79    124075.79   -194.85872   -194.85872 
   17000   -7322.9361   -7322.9361   -7496.5427   -7496.5427    335.85372    335.85372    123998.82    123998.82   -29.446073   -29.446073 
Loop time of 22.8471 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.782 ns/day, 6.346 hours/ns, 43.769 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.285     | 22.285     | 22.285     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15187    | 0.15187    | 0.15187    |   0.0 |  0.66
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38989    | 0.38989    | 0.38989    |   0.0 |  1.71
Other   |            | 0.02052    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8119 ave 8119 max 8119 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:  559284 ave 559284 max 559284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559284
Ave neighs/atom = 139.821
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.182988589469, Press = 2.31206931680607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7322.9361   -7322.9361   -7496.5427   -7496.5427    335.85372    335.85372    123998.82    123998.82   -29.446073   -29.446073 
   18000   -7318.5405   -7318.5405   -7492.1681   -7492.1681    335.89441    335.89441    124022.97    124022.97    38.821736    38.821736 
Loop time of 23.653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.653 ns/day, 6.570 hours/ns, 42.278 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.087     | 23.087     | 23.087     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15235    | 0.15235    | 0.15235    |   0.0 |  0.64
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39297    | 0.39297    | 0.39297    |   0.0 |  1.66
Other   |            | 0.02075    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  559434 ave 559434 max 559434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559434
Ave neighs/atom = 139.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.15691960207, Press = -0.851092226911821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7318.5405   -7318.5405   -7492.1681   -7492.1681    335.89441    335.89441    124022.97    124022.97    38.821736    38.821736 
   19000    -7331.043    -7331.043   -7500.8367   -7500.8367    328.47734    328.47734    124022.09    124022.09   -281.36877   -281.36877 
Loop time of 24.1784 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.573 ns/day, 6.716 hours/ns, 41.359 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.645     | 23.645     | 23.645     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13204    | 0.13204    | 0.13204    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38038    | 0.38038    | 0.38038    |   0.0 |  1.57
Other   |            | 0.02096    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8145 ave 8145 max 8145 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:  559434 ave 559434 max 559434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559434
Ave neighs/atom = 139.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.126239224234, Press = 1.2402436591966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -7331.043    -7331.043   -7500.8367   -7500.8367    328.47734    328.47734    124022.09    124022.09   -281.36877   -281.36877 
   20000   -7322.2711   -7322.2711   -7494.5802   -7494.5802     333.3437     333.3437    123899.53    123899.53    350.14602    350.14602 
Loop time of 24.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.530 ns/day, 6.798 hours/ns, 40.860 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.96      | 23.96      | 23.96      |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13309    | 0.13309    | 0.13309    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2601     | 0.2601     | 0.2601     |   0.0 |  1.06
Other   |            | 0.1211     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  559288 ave 559288 max 559288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559288
Ave neighs/atom = 139.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
123995.965618841

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0