# 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 4.4687884375453*${_u_distance}
variable latticeconst_converted equal 4.4687884375453*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.4687884375453
Lattice spacing in x,y,z = 4.46879 4.46879 4.46879
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.020469 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * K
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 89242.0183577871    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 89242.0183577871*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 89242.0183577871 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8719.1579   -8719.1579   -8784.5696   -8784.5696       253.15       253.15    89242.018    89242.018    782.87692    782.87692 
    1000   -8755.4132   -8755.4132   -8826.6289   -8826.6289    275.61244    275.61244    89187.033    89187.033    1480.3755    1480.3755 
Loop time of 25.8314 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.345 ns/day, 7.175 hours/ns, 38.713 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    | 25.119     | 25.119     | 25.119     |   0.0 | 97.24
Neigh   | 0.23626    | 0.23626    | 0.23626    |   0.0 |  0.91
Comm    | 0.15158    | 0.15158    | 0.15158    |   0.0 |  0.59
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.30826    | 0.30826    | 0.30826    |   0.0 |  1.19
Other   |            | 0.01597    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12497 ave 12497 max 12497 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:  1.63941e+06 ave 1.63941e+06 max 1.63941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1639410
Ave neighs/atom = 819.705
Neighbor list builds = 3
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8755.4132   -8755.4132   -8826.6289   -8826.6289    275.61244    275.61244    89187.033    89187.033    1480.3755    1480.3755 
    2000   -8837.7831   -8837.7831   -8904.4727   -8904.4727    258.09552    258.09552    88888.873    88888.873   -198.35951   -198.35951 
Loop time of 25.0478 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.449 ns/day, 6.958 hours/ns, 39.924 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.203     | 24.203     | 24.203     |   0.0 | 96.63
Neigh   | 0.47199    | 0.47199    | 0.47199    |   0.0 |  1.88
Comm    | 0.12906    | 0.12906    | 0.12906    |   0.0 |  0.52
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.1878     | 0.1878     | 0.1878     |   0.0 |  0.75
Other   |            | 0.0557     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12171 ave 12171 max 12171 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:  1.64421e+06 ave 1.64421e+06 max 1.64421e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644212
Ave neighs/atom = 822.106
Neighbor list builds = 5
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8837.7831   -8837.7831   -8904.4727   -8904.4727    258.09552    258.09552    88888.873    88888.873   -198.35951   -198.35951 
    3000    -8834.863    -8834.863   -8902.1413   -8902.1413    260.37413    260.37413    88928.758    88928.758   -393.91437   -393.91437 
Loop time of 24.0438 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.593 ns/day, 6.679 hours/ns, 41.591 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.523     | 23.523     | 23.523     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17761    | 0.17761    | 0.17761    |   0.0 |  0.74
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.26744    | 0.26744    | 0.26744    |   0.0 |  1.11
Other   |            | 0.07567    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64263e+06 ave 1.64263e+06 max 1.64263e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642634
Ave neighs/atom = 821.317
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8834.863    -8834.863   -8902.1413   -8902.1413    260.37413    260.37413    88928.758    88928.758   -393.91437   -393.91437 
    4000   -8840.1027   -8840.1027   -8904.8964   -8904.8964    250.75813    250.75813     88867.07     88867.07    127.06931    127.06931 
Loop time of 24.6821 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.501 ns/day, 6.856 hours/ns, 40.515 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.283     | 24.283     | 24.283     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21685    | 0.21685    | 0.21685    |   0.0 |  0.88
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16663    | 0.16663    | 0.16663    |   0.0 |  0.68
Other   |            | 0.01582    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12191 ave 12191 max 12191 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:  1.64316e+06 ave 1.64316e+06 max 1.64316e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643164
Ave neighs/atom = 821.582
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8840.1027   -8840.1027   -8904.8964   -8904.8964    250.75813    250.75813     88867.07     88867.07    127.06931    127.06931 
    5000   -8837.8575   -8837.8575   -8904.6396   -8904.6396    258.45385    258.45385    88959.629    88959.629   -1177.4327   -1177.4327 
Loop time of 25.1212 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.439 ns/day, 6.978 hours/ns, 39.807 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.739     | 24.739     | 24.739     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.67
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19897    | 0.19897    | 0.19897    |   0.0 |  0.79
Other   |            | 0.01557    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12163 ave 12163 max 12163 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:  1.64417e+06 ave 1.64417e+06 max 1.64417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644168
Ave neighs/atom = 822.084
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 = 251.916656605384, Press = -121.241834849051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8837.8575   -8837.8575   -8904.6396   -8904.6396    258.45385    258.45385    88959.629    88959.629   -1177.4327   -1177.4327 
    6000   -8837.2711   -8837.2711   -8904.0853   -8904.0853    258.57766    258.57766    88885.796    88885.796   -15.689426   -15.689426 
Loop time of 24.707 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.497 ns/day, 6.863 hours/ns, 40.474 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.296     | 24.296     | 24.296     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10698    | 0.10698    | 0.10698    |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24807    | 0.24807    | 0.24807    |   0.0 |  1.00
Other   |            | 0.05576    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12163 ave 12163 max 12163 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:  1.64289e+06 ave 1.64289e+06 max 1.64289e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1642890
Ave neighs/atom = 821.445
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 = 252.111268354589, Press = -23.6755055024344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8837.2711   -8837.2711   -8904.0853   -8904.0853    258.57766    258.57766    88885.796    88885.796   -15.689426   -15.689426 
    7000   -8836.2155   -8836.2155   -8903.3042   -8903.3042    259.64035    259.64035    88853.037    88853.037    566.16863    566.16863 
Loop time of 23.6573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.652 ns/day, 6.571 hours/ns, 42.270 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.344     | 23.344     | 23.344     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10722    | 0.10722    | 0.10722    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17034    | 0.17034    | 0.17034    |   0.0 |  0.72
Other   |            | 0.03549    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12185 ave 12185 max 12185 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:  1.64416e+06 ave 1.64416e+06 max 1.64416e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644164
Ave neighs/atom = 822.082
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 = 252.929227862356, Press = -2.75381102779012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8836.2155   -8836.2155   -8903.3042   -8903.3042    259.64035    259.64035    88853.037    88853.037    566.16863    566.16863 
    8000   -8838.1473   -8838.1473   -8903.4829   -8903.4829     252.8555     252.8555    88855.664    88855.664      491.423      491.423 
Loop time of 24.4307 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.537 ns/day, 6.786 hours/ns, 40.932 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.107     | 24.107     | 24.107     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14746    | 0.14746    | 0.14746    |   0.0 |  0.60
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16105    | 0.16105    | 0.16105    |   0.0 |  0.66
Other   |            | 0.01565    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12173 ave 12173 max 12173 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:  1.64483e+06 ave 1.64483e+06 max 1.64483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644826
Ave neighs/atom = 822.413
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 = 252.875670731594, Press = -0.608020008984697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8838.1473   -8838.1473   -8903.4829   -8903.4829     252.8555     252.8555    88855.664    88855.664      491.423      491.423 
    9000   -8835.5286   -8835.5286   -8903.6305   -8903.6305     263.5614     263.5614    88859.834    88859.834    352.61976    352.61976 
Loop time of 24.8707 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.208 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    | 24.225     | 24.225     | 24.225     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39791    | 0.39791    | 0.39791    |   0.0 |  1.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2317     | 0.2317     | 0.2317     |   0.0 |  0.93
Other   |            | 0.01576    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12185 ave 12185 max 12185 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:  1.64457e+06 ave 1.64457e+06 max 1.64457e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644568
Ave neighs/atom = 822.284
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 = 253.070168916006, Press = 1.10980715781307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8835.5286   -8835.5286   -8903.6305   -8903.6305     263.5614     263.5614    88859.834    88859.834    352.61976    352.61976 
   10000   -8838.3354   -8838.3354   -8905.2635   -8905.2635    259.01877    259.01877    88880.079    88880.079   -17.577086   -17.577086 
Loop time of 24.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.500 ns/day, 6.856 hours/ns, 40.514 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.327     | 24.327     | 24.327     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13816    | 0.13816    | 0.13816    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13168    | 0.13168    | 0.13168    |   0.0 |  0.53
Other   |            | 0.08567    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12177 ave 12177 max 12177 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:  1.64471e+06 ave 1.64471e+06 max 1.64471e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644706
Ave neighs/atom = 822.353
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 = 253.152780899007, Press = -0.998428539201038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8838.3354   -8838.3354   -8905.2635   -8905.2635    259.01877    259.01877    88880.079    88880.079   -17.577086   -17.577086 
   11000   -8837.6963   -8837.6963   -8903.3437   -8903.3437    254.06204    254.06204    88868.816    88868.816    344.13025    344.13025 
Loop time of 25.5266 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.385 ns/day, 7.091 hours/ns, 39.175 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.14      | 25.14      | 25.14      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10851    | 0.10851    | 0.10851    |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26188    | 0.26188    | 0.26188    |   0.0 |  1.03
Other   |            | 0.01571    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12165 ave 12165 max 12165 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:  1.644e+06 ave 1.644e+06 max 1.644e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644002
Ave neighs/atom = 822.001
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 = 253.041200042899, Press = 0.472105525254749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8837.6963   -8837.6963   -8903.3437   -8903.3437    254.06204    254.06204    88868.816    88868.816    344.13025    344.13025 
   12000   -8840.9243   -8840.9243   -8904.9156   -8904.9156    247.65276    247.65276    88872.801    88872.801    129.32368    129.32368 
Loop time of 25.1406 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.776 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.757     | 24.757     | 24.757     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14751    | 0.14751    | 0.14751    |   0.0 |  0.59
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2203     | 0.2203     | 0.2203     |   0.0 |  0.88
Other   |            | 0.01557    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12159 ave 12159 max 12159 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:  1.6445e+06 ave 1.6445e+06 max 1.6445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644496
Ave neighs/atom = 822.248
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.026370640187, Press = -1.18519702689056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8840.9243   -8840.9243   -8904.9156   -8904.9156    247.65276    247.65276    88872.801    88872.801    129.32368    129.32368 
   13000   -8837.7379   -8837.7379   -8904.3947   -8904.3947    257.96897    257.96897    88847.012    88847.012    518.19339    518.19339 
Loop time of 24.8254 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.522     | 24.522     | 24.522     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13713    | 0.13713    | 0.13713    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15041    | 0.15041    | 0.15041    |   0.0 |  0.61
Other   |            | 0.01563    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12149 ave 12149 max 12149 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:  1.64464e+06 ave 1.64464e+06 max 1.64464e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1644642
Ave neighs/atom = 822.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.077023959972, Press = -0.297913428980298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8837.7379   -8837.7379   -8904.3947   -8904.3947    257.96897    257.96897    88847.012    88847.012    518.19339    518.19339 
   14000   -8841.7807   -8841.7807   -8905.1025   -8905.1025    245.06194    245.06194    88880.644    88880.644    -81.52601    -81.52601 
Loop time of 23.4939 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.678 ns/day, 6.526 hours/ns, 42.564 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.159     | 23.159     | 23.159     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14822    | 0.14822    | 0.14822    |   0.0 |  0.63
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17138    | 0.17138    | 0.17138    |   0.0 |  0.73
Other   |            | 0.01558    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12169 ave 12169 max 12169 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:  1.64556e+06 ave 1.64556e+06 max 1.64556e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1645556
Ave neighs/atom = 822.778
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
88884.6431539822

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0