# 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 2.814778730273247*${_u_distance}
variable latticeconst_converted equal 2.814778730273247*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.81477873027325
Lattice spacing in x,y,z = 2.81478 2.81478 2.81478
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.1478 28.1478 28.1478)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000322104 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_Dynamo_Marinica_2011_Fe__MO_255315407910_000
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 22301.4336151575    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22301.4336151575*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22301.4336151575 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8174.3219   -8174.3219   -8244.9014   -8244.9014       273.15       273.15    22301.434    22301.434    3380.2895    3380.2895 
    1000   -8115.8491   -8115.8491   -8184.3995   -8184.3995    265.29713    265.29713    22463.821    22463.821   -1136.4401   -1136.4401 
Loop time of 22.8391 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.783 ns/day, 6.344 hours/ns, 43.785 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    | 22.551     | 22.551     | 22.551     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081211   | 0.081211   | 0.081211   |   0.0 |  0.36
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.19161    | 0.19161    | 0.19161    |   0.0 |  0.84
Other   |            | 0.01544    |            |       |  0.07

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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8115.8491   -8115.8491   -8184.3995   -8184.3995    265.29713    265.29713    22463.821    22463.821   -1136.4401   -1136.4401 
    2000   -8108.2503   -8108.2503   -8183.0152   -8183.0152    289.34782    289.34782    22433.814    22433.814    1829.6485    1829.6485 
Loop time of 23.394 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.693 ns/day, 6.498 hours/ns, 42.746 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    | 23.148     | 23.148     | 23.148     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040169   | 0.040169   | 0.040169   |   0.0 |  0.17
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.19047    | 0.19047    | 0.19047    |   0.0 |  0.81
Other   |            | 0.01517    |            |       |  0.06

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:  333706 ave 333706 max 333706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333706
Ave neighs/atom = 166.853
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8108.2503   -8108.2503   -8183.0152   -8183.0152    289.34782    289.34782    22433.814    22433.814    1829.6485    1829.6485 
    3000    -8114.724    -8114.724    -8183.478    -8183.478    266.08504    266.08504    22488.169    22488.169   -4151.6864   -4151.6864 
Loop time of 23.0741 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.744 ns/day, 6.409 hours/ns, 43.339 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    | 22.759     | 22.759     | 22.759     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11956    | 0.11956    | 0.11956    |   0.0 |  0.52
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15984    | 0.15984    | 0.15984    |   0.0 |  0.69
Other   |            | 0.03558    |            |       |  0.15

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:  334172 ave 334172 max 334172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334172
Ave neighs/atom = 167.086
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8114.724    -8114.724    -8183.478    -8183.478    266.08504    266.08504    22488.169    22488.169   -4151.6864   -4151.6864 
    4000   -8111.1329   -8111.1329    -8182.437    -8182.437     275.9541     275.9541    22453.444    22453.444   -310.72106   -310.72106 
Loop time of 23.4357 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.687 ns/day, 6.510 hours/ns, 42.670 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    | 23.108     | 23.108     | 23.108     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.52
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.17061    | 0.17061    | 0.17061    |   0.0 |  0.73
Other   |            | 0.03506    |            |       |  0.15

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:  333616 ave 333616 max 333616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333616
Ave neighs/atom = 166.808
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8111.1329   -8111.1329    -8182.437    -8182.437     275.9541     275.9541    22453.444    22453.444   -310.72106   -310.72106 
    5000   -8109.2811   -8109.2811   -8181.7954   -8181.7954    280.63774    280.63774    22465.713    22465.713   -1253.1454   -1253.1454 
Loop time of 23.3165 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.706 ns/day, 6.477 hours/ns, 42.888 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    | 22.989     | 22.989     | 22.989     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12033    | 0.12033    | 0.12033    |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17199    | 0.17199    | 0.17199    |   0.0 |  0.74
Other   |            | 0.03547    |            |       |  0.15

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:  333934 ave 333934 max 333934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333934
Ave neighs/atom = 166.967
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 = 275.78511538181, Press = 48.8756961659863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8109.2811   -8109.2811   -8181.7954   -8181.7954    280.63774    280.63774    22465.713    22465.713   -1253.1454   -1253.1454 
    6000   -8112.6353   -8112.6353    -8182.555    -8182.555    270.59635    270.59635    22457.118    22457.118   -267.54177   -267.54177 
Loop time of 22.9652 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.762 ns/day, 6.379 hours/ns, 43.544 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    | 22.705     | 22.705     | 22.705     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040032   | 0.040032   | 0.040032   |   0.0 |  0.17
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20487    | 0.20487    | 0.20487    |   0.0 |  0.89
Other   |            | 0.01498    |            |       |  0.07

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:  333804 ave 333804 max 333804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333804
Ave neighs/atom = 166.902
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 = 276.273481281581, Press = -10.1551298216075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8112.6353   -8112.6353    -8182.555    -8182.555    270.59635    270.59635    22457.118    22457.118   -267.54177   -267.54177 
    7000   -8111.2095   -8111.2095   -8181.1566   -8181.1566     270.7025     270.7025     22470.68     22470.68   -700.53103   -700.53103 
Loop time of 23.6717 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.245 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    | 23.377     | 23.377     | 23.377     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041632   | 0.041632   | 0.041632   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23663    | 0.23663    | 0.23663    |   0.0 |  1.00
Other   |            | 0.0161     |            |       |  0.07

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:  333894 ave 333894 max 333894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333894
Ave neighs/atom = 166.947
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 = 275.226158811796, Press = 25.697231120181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8111.2095   -8111.2095   -8181.1566   -8181.1566     270.7025     270.7025     22470.68     22470.68   -700.53103   -700.53103 
    8000   -8112.8667   -8112.8667   -8183.7394   -8183.7394    274.28468    274.28468     22447.24     22447.24    231.55192    231.55192 
Loop time of 22.8476 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.782 ns/day, 6.347 hours/ns, 43.768 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    | 22.489     | 22.489     | 22.489     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099197   | 0.099197   | 0.099197   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24469    | 0.24469    | 0.24469    |   0.0 |  1.07
Other   |            | 0.01515    |            |       |  0.07

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:  333778 ave 333778 max 333778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333778
Ave neighs/atom = 166.889
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 = 274.475423120694, Press = 12.5650509457825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8112.8667   -8112.8667   -8183.7394   -8183.7394    274.28468    274.28468     22447.24     22447.24    231.55192    231.55192 
    9000   -8110.6852   -8110.6852   -8183.7939   -8183.7939    282.93802    282.93802    22437.326    22437.326    1111.5885    1111.5885 
Loop time of 23.1842 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.727 ns/day, 6.440 hours/ns, 43.133 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    | 22.85      | 22.85      | 22.85      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080605   | 0.080605   | 0.080605   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23745    | 0.23745    | 0.23745    |   0.0 |  1.02
Other   |            | 0.01574    |            |       |  0.07

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:  334006 ave 334006 max 334006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334006
Ave neighs/atom = 167.003
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 = 274.182359412974, Press = 10.4073406589017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8110.6852   -8110.6852   -8183.7939   -8183.7939    282.93802    282.93802    22437.326    22437.326    1111.5885    1111.5885 
   10000    -8110.718    -8110.718   -8181.8437   -8181.8437    275.26368    275.26368    22448.747    22448.747    1069.4804    1069.4804 
Loop time of 23.2458 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.717 ns/day, 6.457 hours/ns, 43.018 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    | 22.896     | 22.896     | 22.896     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10088    | 0.10088    | 0.10088    |   0.0 |  0.43
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21342    | 0.21342    | 0.21342    |   0.0 |  0.92
Other   |            | 0.03571    |            |       |  0.15

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:  334062 ave 334062 max 334062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334062
Ave neighs/atom = 167.031
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 = 273.862662169078, Press = -1.12781559864923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8110.718    -8110.718   -8181.8437   -8181.8437    275.26368    275.26368    22448.747    22448.747    1069.4804    1069.4804 
   11000   -8112.2929   -8112.2929   -8181.4489   -8181.4489    267.64093    267.64093    22494.959    22494.959   -3559.6917   -3559.6917 
Loop time of 22.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.767 ns/day, 6.370 hours/ns, 43.605 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    | 22.644     | 22.644     | 22.644     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11944    | 0.11944    | 0.11944    |   0.0 |  0.52
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15461    | 0.15461    | 0.15461    |   0.0 |  0.67
Other   |            | 0.01478    |            |       |  0.06

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:  333748 ave 333748 max 333748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333748
Ave neighs/atom = 166.874
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 = 273.462430284677, Press = -11.4519443876095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8112.2929   -8112.2929   -8181.4489   -8181.4489    267.64093    267.64093    22494.959    22494.959   -3559.6917   -3559.6917 
   12000   -8109.7162   -8109.7162   -8181.1397   -8181.1397    276.41615    276.41615    22473.586    22473.586   -1174.7575   -1174.7575 
Loop time of 22.9986 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.757 ns/day, 6.389 hours/ns, 43.481 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    | 22.671     | 22.671     | 22.671     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099744   | 0.099744   | 0.099744   |   0.0 |  0.43
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.21347    | 0.21347    | 0.21347    |   0.0 |  0.93
Other   |            | 0.01488    |            |       |  0.06

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:  333686 ave 333686 max 333686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333686
Ave neighs/atom = 166.843
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 = 273.253831488118, Press = 7.68343821806291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8109.7162   -8109.7162   -8181.1397   -8181.1397    276.41615    276.41615    22473.586    22473.586   -1174.7575   -1174.7575 
   13000   -8112.0366   -8112.0366   -8180.8288   -8180.8288    266.23313    266.23313     22473.07     22473.07   -1167.5463   -1167.5463 
Loop time of 22.5309 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.835 ns/day, 6.259 hours/ns, 44.384 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    | 22.222     | 22.222     | 22.222     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079652   | 0.079652   | 0.079652   |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17435    | 0.17435    | 0.17435    |   0.0 |  0.77
Other   |            | 0.05523    |            |       |  0.25

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:  333802 ave 333802 max 333802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333802
Ave neighs/atom = 166.901
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
22451.8812979643

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0