# 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 4.039798453450203*${_u_distance}
variable latticeconst_converted equal 4.039798453450203*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0397984534502
Lattice spacing in x,y,z = 4.0398 4.0398 4.0398
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.398 40.398 40.398)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000383139 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65929.3958058168    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65929.3958058168*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65929.3958058168 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 = 11.7794
  ghost atom cutoff = 11.7794
  binsize = 5.88971, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7794
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11381.155   -11381.155   -11553.364   -11553.364       333.15       333.15    65929.396    65929.396    2789.9368    2789.9368 
    1000   -11195.735   -11195.735   -11375.004   -11375.004    346.80798    346.80798    66996.935    66996.935   -1552.9739   -1552.9739 
Loop time of 89.3056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.807 hours/ns, 11.198 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.573     | 88.573     | 88.573     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2153     | 0.2153     | 0.2153     |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45539    | 0.45539    | 0.45539    |   0.0 |  0.51
Other   |            | 0.06202    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.712e+06 ave 1.712e+06 max 1.712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1712000
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11195.735   -11195.735   -11375.004   -11375.004    346.80798    346.80798    66996.935    66996.935   -1552.9739   -1552.9739 
    2000   -11208.061   -11208.061   -11377.748   -11377.748    328.27256    328.27256    66766.469    66766.469    712.45033    712.45033 
Loop time of 89.5183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.866 hours/ns, 11.171 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.796     | 88.796     | 88.796     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1322     | 0.1322     | 0.1322     |   0.0 |  0.15
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.46066    | 0.46066    | 0.46066    |   0.0 |  0.51
Other   |            | 0.1291     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.57831e+06 ave 1.57831e+06 max 1.57831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1578312
Ave neighs/atom = 394.578
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11208.061   -11208.061   -11377.748   -11377.748    328.27256    328.27256    66766.469    66766.469    712.45033    712.45033 
    3000   -11205.385   -11205.385   -11376.544   -11376.544    331.11804    331.11804    66874.719    66874.719   -442.90219   -442.90219 
Loop time of 89.8725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.961 ns/day, 24.965 hours/ns, 11.127 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.042     | 89.042     | 89.042     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22087    | 0.22087    | 0.22087    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.51517    | 0.51517    | 0.51517    |   0.0 |  0.57
Other   |            | 0.09476    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58653e+06 ave 1.58653e+06 max 1.58653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586526
Ave neighs/atom = 396.632
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11205.385   -11205.385   -11376.544   -11376.544    331.11804    331.11804    66874.719    66874.719   -442.90219   -442.90219 
    4000   -11203.222   -11203.222   -11375.677   -11375.677    333.62519    333.62519    66804.104    66804.104    442.46203    442.46203 
Loop time of 86.4175 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.005 hours/ns, 11.572 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.922     | 85.922     | 85.922     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14676    | 0.14676    | 0.14676    |   0.0 |  0.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.32672    | 0.32672    | 0.32672    |   0.0 |  0.38
Other   |            | 0.0221     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58242e+06 ave 1.58242e+06 max 1.58242e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1582424
Ave neighs/atom = 395.606
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11203.222   -11203.222   -11375.677   -11375.677    333.62519    333.62519    66804.104    66804.104    442.46203    442.46203 
    5000   -11207.663   -11207.663   -11376.809   -11376.809    327.22546    327.22546    66882.544    66882.544   -533.71852   -533.71852 
Loop time of 85.5791 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.874     | 84.874     | 84.874     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10649    | 0.10649    | 0.10649    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51673    | 0.51673    | 0.51673    |   0.0 |  0.60
Other   |            | 0.08196    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58481e+06 ave 1.58481e+06 max 1.58481e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584814
Ave neighs/atom = 396.204
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 = 329.851221398686, Press = -60.638083728728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11207.663   -11207.663   -11376.809   -11376.809    327.22546    327.22546    66882.544    66882.544   -533.71852   -533.71852 
    6000    -11202.07    -11202.07    -11375.41    -11375.41    335.33791    335.33791    66738.373    66738.373    1181.4721    1181.4721 
Loop time of 83.9408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.317 hours/ns, 11.913 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.124     | 83.124     | 83.124     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16497    | 0.16497    | 0.16497    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.62989    | 0.62989    | 0.62989    |   0.0 |  0.75
Other   |            | 0.02202    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58179e+06 ave 1.58179e+06 max 1.58179e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1581792
Ave neighs/atom = 395.448
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 = 333.245382174143, Press = -6.69697349024579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11202.07    -11202.07    -11375.41    -11375.41    335.33791    335.33791    66738.373    66738.373    1181.4721    1181.4721 
    7000   -11206.717   -11206.717    -11378.16    -11378.16    331.66764    331.66764    66975.114    66975.114   -1583.6236   -1583.6236 
Loop time of 83.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.077 hours/ns, 12.037 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.538     | 82.538     | 82.538     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13676    | 0.13676    | 0.13676    |   0.0 |  0.16
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.34085    | 0.34085    | 0.34085    |   0.0 |  0.41
Other   |            | 0.06238    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58701e+06 ave 1.58701e+06 max 1.58701e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587006
Ave neighs/atom = 396.752
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 = 332.882875572412, Press = -0.277475889970176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11206.717   -11206.717    -11378.16    -11378.16    331.66764    331.66764    66975.114    66975.114   -1583.6236   -1583.6236 
    8000     -11206.5     -11206.5   -11377.312   -11377.312    330.44721    330.44721    66744.038    66744.038    975.52593    975.52593 
Loop time of 79.6154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.115 hours/ns, 12.560 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.805     | 78.805     | 78.805     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21626    | 0.21626    | 0.21626    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49258    | 0.49258    | 0.49258    |   0.0 |  0.62
Other   |            | 0.1011     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.57947e+06 ave 1.57947e+06 max 1.57947e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1579474
Ave neighs/atom = 394.868
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 = 333.383643827282, Press = -2.77702945424686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -11206.5     -11206.5   -11377.312   -11377.312    330.44721    330.44721    66744.038    66744.038    975.52593    975.52593 
    9000   -11209.423   -11209.423   -11379.463   -11379.463    328.95473    328.95473    66864.313    66864.313   -433.58118   -433.58118 
Loop time of 73.4871 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.93      | 72.93      | 72.93      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18612    | 0.18612    | 0.18612    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34866    | 0.34866    | 0.34866    |   0.0 |  0.47
Other   |            | 0.02203    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58703e+06 ave 1.58703e+06 max 1.58703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587028
Ave neighs/atom = 396.757
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
66837.476467372

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0