# 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 2.855324655771256*${_u_distance}
variable latticeconst_converted equal 2.855324655771256*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532465577126
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295877 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1161097207    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1161097207*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1161097207 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.7872   -8158.7872   -8244.8702   -8244.8702       333.15       333.15    23279.116    23279.116    3949.6836    3949.6836 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95137    311.95137    23388.021    23388.021   -138.72216   -138.72216 
Loop time of 15.7584 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.483 ns/day, 4.377 hours/ns, 63.458 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    | 15.49      | 15.49      | 15.49      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034702   | 0.034702   | 0.034702   |   0.0 |  0.22
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.17897    | 0.17897    | 0.17897    |   0.0 |  1.14
Other   |            | 0.0542     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95137    311.95137    23388.021    23388.021   -138.72216   -138.72216 
    2000    -8067.406    -8067.406   -8151.8256   -8151.8256    326.71267    326.71267    23373.826    23373.826    1005.7788    1005.7788 
Loop time of 16.4078 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.266 ns/day, 4.558 hours/ns, 60.947 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    | 16.166     | 16.166     | 16.166     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09471    | 0.09471    | 0.09471    |   0.0 |  0.58
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.81
Other   |            | 0.01334    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5419 ave 5419 max 5419 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:  278974 ave 278974 max 278974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278974
Ave neighs/atom = 139.487
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8067.406    -8067.406   -8151.8256   -8151.8256    326.71267    326.71267    23373.826    23373.826    1005.7788    1005.7788 
    3000   -8067.6418   -8067.6418   -8151.4449   -8151.4449     324.3265     324.3265    23397.429    23397.429   -898.51417   -898.51417 
Loop time of 15.2705 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.658 ns/day, 4.242 hours/ns, 65.486 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.058     | 15.058     | 15.058     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034765   | 0.034765   | 0.034765   |   0.0 |  0.23
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.16385    | 0.16385    | 0.16385    |   0.0 |  1.07
Other   |            | 0.01337    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  278138 ave 278138 max 278138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278138
Ave neighs/atom = 139.069
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8067.6418   -8067.6418   -8151.4449   -8151.4449     324.3265     324.3265    23397.429    23397.429   -898.51417   -898.51417 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573       338.76       338.76    23352.225    23352.225    2803.5237    2803.5237 
Loop time of 14.5475 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.939 ns/day, 4.041 hours/ns, 68.740 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.267     | 14.267     | 14.267     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053717   | 0.053717   | 0.053717   |   0.0 |  0.37
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.16352    | 0.16352    | 0.16352    |   0.0 |  1.12
Other   |            | 0.06309    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 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:  278210 ave 278210 max 278210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278210
Ave neighs/atom = 139.105
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573       338.76       338.76    23352.225    23352.225    2803.5237    2803.5237 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95223    337.95223    23435.806    23435.806   -3212.1203   -3212.1203 
Loop time of 17.1625 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.034 ns/day, 4.767 hours/ns, 58.267 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.752     | 16.752     | 16.752     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13416    | 0.13416    | 0.13416    |   0.0 |  0.78
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22306    | 0.22306    | 0.22306    |   0.0 |  1.30
Other   |            | 0.05307    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  278390 ave 278390 max 278390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278390
Ave neighs/atom = 139.195
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 = 333.56313212231, Press = -122.379316035701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95223    337.95223    23435.806    23435.806   -3212.1203   -3212.1203 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29179    334.29179    23333.255    23333.255    3413.3052    3413.3052 
Loop time of 16.2113 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.330 ns/day, 4.503 hours/ns, 61.685 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.903     | 15.903     | 15.903     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074178   | 0.074178   | 0.074178   |   0.0 |  0.46
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20065    | 0.20065    | 0.20065    |   0.0 |  1.24
Other   |            | 0.03326    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 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:  277062 ave 277062 max 277062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277062
Ave neighs/atom = 138.531
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.35823903907, Press = -16.4334163222444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29179    334.29179    23333.255    23333.255    3413.3052    3413.3052 
    7000   -8064.0742   -8064.0742   -8147.9904   -8147.9904    324.76452    324.76452    23412.496    23412.496   -1423.3396   -1423.3396 
Loop time of 17.0648 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.063 ns/day, 4.740 hours/ns, 58.600 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.792     | 16.792     | 16.792     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.79
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12554    | 0.12554    | 0.12554    |   0.0 |  0.74
Other   |            | 0.01302    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  279148 ave 279148 max 279148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279148
Ave neighs/atom = 139.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.398855038008, Press = 6.35553920647182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8064.0742   -8064.0742   -8147.9904   -8147.9904    324.76452    324.76452    23412.496    23412.496   -1423.3396   -1423.3396 
    8000   -8068.6485   -8068.6485    -8152.047    -8152.047    322.76091    322.76091     23382.01     23382.01    172.51548    172.51548 
Loop time of 17.7756 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.861 ns/day, 4.938 hours/ns, 56.257 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.491     | 17.491     | 17.491     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05406    | 0.05406    | 0.05406    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19659    | 0.19659    | 0.19659    |   0.0 |  1.11
Other   |            | 0.03364    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5432 ave 5432 max 5432 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:  277930 ave 277930 max 277930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277930
Ave neighs/atom = 138.965
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 = 333.381578757484, Press = 2.91510934243408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.6485   -8068.6485    -8152.047    -8152.047    322.76091    322.76091     23382.01     23382.01    172.51548    172.51548 
    9000   -8061.8306   -8061.8306   -8149.3242   -8149.3242    338.60931    338.60931    23409.793    23409.793   -945.34738   -945.34738 
Loop time of 18.3456 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.710 ns/day, 5.096 hours/ns, 54.509 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.116     | 18.116     | 18.116     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055624   | 0.055624   | 0.055624   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14763    | 0.14763    | 0.14763    |   0.0 |  0.80
Other   |            | 0.02605    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  278398 ave 278398 max 278398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278398
Ave neighs/atom = 139.199
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 = 333.839552572764, Press = 0.0960188657450343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8061.8306   -8061.8306   -8149.3242   -8149.3242    338.60931    338.60931    23409.793    23409.793   -945.34738   -945.34738 
   10000   -8069.0219   -8069.0219   -8153.7927   -8153.7927    328.07187    328.07187     23370.91     23370.91    833.29716    833.29716 
Loop time of 17.6475 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.896 ns/day, 4.902 hours/ns, 56.665 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    | 17.383     | 17.383     | 17.383     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055994   | 0.055994   | 0.055994   |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19457    | 0.19457    | 0.19457    |   0.0 |  1.10
Other   |            | 0.01365    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 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:  277796 ave 277796 max 277796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277796
Ave neighs/atom = 138.898
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 = 334.023342506772, Press = -0.925213882910824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8069.0219   -8069.0219   -8153.7927   -8153.7927    328.07187    328.07187     23370.91     23370.91    833.29716    833.29716 
   11000   -8067.2868   -8067.2868   -8150.8586   -8150.8586    323.43148    323.43148    23432.612    23432.612   -2774.9034   -2774.9034 
Loop time of 16.6507 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.189 ns/day, 4.625 hours/ns, 60.057 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    | 16.334     | 16.334     | 16.334     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074806   | 0.074806   | 0.074806   |   0.0 |  0.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22817    | 0.22817    | 0.22817    |   0.0 |  1.37
Other   |            | 0.01388    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 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:  277996 ave 277996 max 277996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277996
Ave neighs/atom = 138.998
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 = 333.832448230981, Press = 4.00549612516386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8067.2868   -8067.2868   -8150.8586   -8150.8586    323.43148    323.43148    23432.612    23432.612   -2774.9034   -2774.9034 
   12000   -8070.6876   -8070.6876   -8157.3859   -8157.3859    335.53152    335.53152    23353.502    23353.502    1893.5828    1893.5828 
Loop time of 16.4571 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.250 ns/day, 4.571 hours/ns, 60.764 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    | 16.266     | 16.266     | 16.266     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05531    | 0.05531    | 0.05531    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.74
Other   |            | 0.01356    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  277900 ave 277900 max 277900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277900
Ave neighs/atom = 138.95
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 = 333.290064671935, Press = 0.3434296303011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8070.6876   -8070.6876   -8157.3859   -8157.3859    335.53152    335.53152    23353.502    23353.502    1893.5828    1893.5828 
   13000   -8066.7299   -8066.7299    -8153.158    -8153.158    334.48571    334.48571    23421.641    23421.641   -2155.8201   -2155.8201 
Loop time of 16.2859 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.305 ns/day, 4.524 hours/ns, 61.403 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    | 16.052     | 16.052     | 16.052     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054013   | 0.054013   | 0.054013   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14661    | 0.14661    | 0.14661    |   0.0 |  0.90
Other   |            | 0.03305    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  277730 ave 277730 max 277730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277730
Ave neighs/atom = 138.865
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 = 333.181673709869, Press = 3.11867723766257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8066.7299   -8066.7299    -8153.158    -8153.158    334.48571    334.48571    23421.641    23421.641   -2155.8201   -2155.8201 
   14000     -8070.54     -8070.54   -8155.8396   -8155.8396    330.11822    330.11822     23340.26     23340.26    2694.9688    2694.9688 
Loop time of 16.1587 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.347 ns/day, 4.489 hours/ns, 61.886 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    | 15.805     | 15.805     | 15.805     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09433    | 0.09433    | 0.09433    |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20628    | 0.20628    | 0.20628    |   0.0 |  1.28
Other   |            | 0.0531     |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 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:  277708 ave 277708 max 277708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277708
Ave neighs/atom = 138.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.899433778242, Press = 0.987394097364775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -8070.54     -8070.54   -8155.8396   -8155.8396    330.11822    330.11822     23340.26     23340.26    2694.9688    2694.9688 
   15000     -8066.76     -8066.76   -8151.2672   -8151.2672    327.05167    327.05167    23427.738    23427.738   -2834.7224   -2834.7224 
Loop time of 16.2869 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.305 ns/day, 4.524 hours/ns, 61.399 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    | 16.011     | 16.011     | 16.011     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034278   | 0.034278   | 0.034278   |   0.0 |  0.21
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.20797    | 0.20797    | 0.20797    |   0.0 |  1.28
Other   |            | 0.03347    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5446 ave 5446 max 5446 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:  278172 ave 278172 max 278172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278172
Ave neighs/atom = 139.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.774802283144, Press = 2.74618163705457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -8066.76     -8066.76   -8151.2672   -8151.2672    327.05167    327.05167    23427.738    23427.738   -2834.7224   -2834.7224 
   16000   -8070.4152   -8070.4152    -8155.114    -8155.114    327.79315    327.79315    23339.086    23339.086    3317.3766    3317.3766 
Loop time of 16.205 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.332 ns/day, 4.501 hours/ns, 61.709 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    | 15.932     | 15.932     | 15.932     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05377    | 0.05377    | 0.05377    |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2064     | 0.2064     | 0.2064     |   0.0 |  1.27
Other   |            | 0.01312    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  277806 ave 277806 max 277806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277806
Ave neighs/atom = 138.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.600660609451, Press = -3.14964616233594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8070.4152   -8070.4152    -8155.114    -8155.114    327.79315    327.79315    23339.086    23339.086    3317.3766    3317.3766 
   17000   -8065.1103   -8065.1103   -8152.3258   -8152.3258    337.53306    337.53306    23410.032    23410.032   -1208.3004   -1208.3004 
Loop time of 16.2612 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.313 ns/day, 4.517 hours/ns, 61.496 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    | 15.976     | 15.976     | 15.976     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074473   | 0.074473   | 0.074473   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17716    | 0.17716    | 0.17716    |   0.0 |  1.09
Other   |            | 0.03343    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 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:  278584 ave 278584 max 278584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278584
Ave neighs/atom = 139.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.789428008217, Press = 5.54057461704669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8065.1103   -8065.1103   -8152.3258   -8152.3258    337.53306    337.53306    23410.032    23410.032   -1208.3004   -1208.3004 
   18000   -8069.2035   -8069.2035   -8153.5023   -8153.5023    326.24526    326.24526     23365.12     23365.12    1407.7977    1407.7977 
Loop time of 16.4775 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.244 ns/day, 4.577 hours/ns, 60.689 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    | 16.281     | 16.281     | 16.281     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034173   | 0.034173   | 0.034173   |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1491     | 0.1491     | 0.1491     |   0.0 |  0.90
Other   |            | 0.01354    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5446 ave 5446 max 5446 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:  277670 ave 277670 max 277670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277670
Ave neighs/atom = 138.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.881859799053, Press = -1.07237341106973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8069.2035   -8069.2035   -8153.5023   -8153.5023    326.24526    326.24526     23365.12     23365.12    1407.7977    1407.7977 
   19000   -8066.2579   -8066.2579    -8151.422    -8151.422    329.59378    329.59378    23401.043    23401.043   -853.83499   -853.83499 
Loop time of 16.3791 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.275 ns/day, 4.550 hours/ns, 61.054 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    | 16.162     | 16.162     | 16.162     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034474   | 0.034474   | 0.034474   |   0.0 |  0.21
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.79
Other   |            | 0.05329    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  277952 ave 277952 max 277952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277952
Ave neighs/atom = 138.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.814002320389, Press = 1.94294409254654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8066.2579   -8066.2579    -8151.422    -8151.422    329.59378    329.59378    23401.043    23401.043   -853.83499   -853.83499 
   20000   -8068.6483   -8068.6483   -8154.0792   -8154.0792    330.62638    330.62638    23370.157    23370.157     1109.255     1109.255 
Loop time of 16.1884 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.337 ns/day, 4.497 hours/ns, 61.773 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    | 15.994     | 15.994     | 15.994     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033756   | 0.033756   | 0.033756   |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12633    | 0.12633    | 0.12633    |   0.0 |  0.78
Other   |            | 0.03383    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 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:  277964 ave 277964 max 277964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277964
Ave neighs/atom = 138.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.948854559216, Press = -0.493670224674079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8068.6483   -8068.6483   -8154.0792   -8154.0792    330.62638    330.62638    23370.157    23370.157     1109.255     1109.255 
   21000   -8067.1522   -8067.1522   -8153.8299   -8153.8299    335.45148    335.45148    23421.769    23421.769   -2159.4045   -2159.4045 
Loop time of 15.8772 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.442 ns/day, 4.410 hours/ns, 62.984 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.651     | 15.651     | 15.651     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076279   | 0.076279   | 0.076279   |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13702    | 0.13702    | 0.13702    |   0.0 |  0.86
Other   |            | 0.01324    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 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:  278032 ave 278032 max 278032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278032
Ave neighs/atom = 139.016
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 = 333.089894533307, Press = 2.66192007770435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8067.1522   -8067.1522   -8153.8299   -8153.8299    335.45148    335.45148    23421.769    23421.769   -2159.4045   -2159.4045 
   22000   -8072.2449   -8072.2449   -8153.5471   -8153.5471    314.64764    314.64764    23329.895    23329.895    3841.1993    3841.1993 
Loop time of 16.0135 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.395 ns/day, 4.448 hours/ns, 62.447 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.698     | 15.698     | 15.698     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094774   | 0.094774   | 0.094774   |   0.0 |  0.59
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.20763    | 0.20763    | 0.20763    |   0.0 |  1.30
Other   |            | 0.01312    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  277502 ave 277502 max 277502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277502
Ave neighs/atom = 138.751
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 = 333.066257062104, Press = -2.1979405712349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8072.2449   -8072.2449   -8153.5471   -8153.5471    314.64764    314.64764    23329.895    23329.895    3841.1993    3841.1993 
   23000   -8066.4787   -8066.4787   -8152.9081   -8152.9081    334.49085    334.49085    23428.738    23428.738   -2606.6425   -2606.6425 
Loop time of 15.3647 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.623 ns/day, 4.268 hours/ns, 65.084 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.091     | 15.091     | 15.091     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054119   | 0.054119   | 0.054119   |   0.0 |  0.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20664    | 0.20664    | 0.20664    |   0.0 |  1.34
Other   |            | 0.01331    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  278544 ave 278544 max 278544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278544
Ave neighs/atom = 139.272
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.925044768124, Press = 1.55780424959883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8066.4787   -8066.4787   -8152.9081   -8152.9081    334.49085    334.49085    23428.738    23428.738   -2606.6425   -2606.6425 
   24000   -8068.6089   -8068.6089   -8154.2115   -8154.2115    331.29088    331.29088    23358.478    23358.478     2044.567     2044.567 
Loop time of 17.5547 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.922 ns/day, 4.876 hours/ns, 56.965 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    | 17.28      | 17.28      | 17.28      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034096   | 0.034096   | 0.034096   |   0.0 |  0.19
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20701    | 0.20701    | 0.20701    |   0.0 |  1.18
Other   |            | 0.03401    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  277520 ave 277520 max 277520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277520
Ave neighs/atom = 138.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.988713526075, Press = 0.54063551442425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8068.6089   -8068.6089   -8154.2115   -8154.2115    331.29088    331.29088    23358.478    23358.478     2044.567     2044.567 
   25000   -8065.6853   -8065.6853   -8155.0066   -8155.0066    345.68241    345.68241    23405.187    23405.187   -987.22779   -987.22779 
Loop time of 18.9505 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.559 ns/day, 5.264 hours/ns, 52.769 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    | 18.586     | 18.586     | 18.586     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034081   | 0.034081   | 0.034081   |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27708    | 0.27708    | 0.27708    |   0.0 |  1.46
Other   |            | 0.05294    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 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:  278292 ave 278292 max 278292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278292
Ave neighs/atom = 139.146
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 = 333.01443009401, Press = 1.80231148341873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8065.6853   -8065.6853   -8155.0066   -8155.0066    345.68241    345.68241    23405.187    23405.187   -987.22779   -987.22779 
   26000   -8066.2035   -8066.2035   -8153.0817   -8153.0817    336.22758    336.22758    23392.192    23392.192   -255.56538   -255.56538 
Loop time of 18.5142 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.667 ns/day, 5.143 hours/ns, 54.013 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    | 18.179     | 18.179     | 18.179     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054772   | 0.054772   | 0.054772   |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26687    | 0.26687    | 0.26687    |   0.0 |  1.44
Other   |            | 0.01311    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5418 ave 5418 max 5418 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:  277658 ave 277658 max 277658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277658
Ave neighs/atom = 138.829
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
23387.6334298606

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0