# 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 5.58500038087368*${_u_distance}
variable latticeconst_converted equal 5.58500038087368*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.58500038087368
Lattice spacing in x,y,z = 5.585 5.585 5.585
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.85 55.85 55.85)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000329971 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 174208.612265895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 174208.612265895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 174208.612265895 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 = 9.2605
  ghost atom cutoff = 9.2605
  binsize = 4.63025, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2605
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1614.5878   -1614.5878   -1679.9995   -1679.9995       253.15       253.15    174208.61    174208.61    401.05547    401.05547 
    1000   -1535.7527   -1535.7527   -1600.9343   -1600.9343    252.25954    252.25954    181127.06    181127.06    92.283493    92.283493 
Loop time of 4.09212 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.114 ns/day, 1.137 hours/ns, 244.372 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8447     | 3.8447     | 3.8447     |   0.0 | 93.95
Neigh   | 0.061087   | 0.061087   | 0.061087   |   0.0 |  1.49
Comm    | 0.018426   | 0.018426   | 0.018426   |   0.0 |  0.45
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13853    | 0.13853    | 0.13853    |   0.0 |  3.39
Other   |            | 0.02935    |            |       |  0.72

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2902 ave 2902 max 2902 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:  73724 ave 73724 max 73724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73724
Ave neighs/atom = 36.862
Neighbor list builds = 7
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1535.7527   -1535.7527   -1600.9343   -1600.9343    252.25954    252.25954    181127.06    181127.06    92.283493    92.283493 
    2000   -1550.8004   -1550.8004   -1614.2788   -1614.2788    245.66795    245.66795    181516.89    181516.89   -101.56723   -101.56723 
Loop time of 4.52892 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.077 ns/day, 1.258 hours/ns, 220.803 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2391     | 4.2391     | 4.2391     |   0.0 | 93.60
Neigh   | 0.061428   | 0.061428   | 0.061428   |   0.0 |  1.36
Comm    | 0.038576   | 0.038576   | 0.038576   |   0.0 |  0.85
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.18036    | 0.18036    | 0.18036    |   0.0 |  3.98
Other   |            | 0.009373   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2903 ave 2903 max 2903 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:  72172 ave 72172 max 72172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72172
Ave neighs/atom = 36.086
Neighbor list builds = 7
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1550.8004   -1550.8004   -1614.2788   -1614.2788    245.66795    245.66795    181516.89    181516.89   -101.56723   -101.56723 
    3000   -1545.2937   -1545.2937    -1609.455    -1609.455    248.31087    248.31087    180898.08    180898.08    46.377026    46.377026 
Loop time of 4.37845 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.733 ns/day, 1.216 hours/ns, 228.391 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0501     | 4.0501     | 4.0501     |   0.0 | 92.50
Neigh   | 0.059895   | 0.059895   | 0.059895   |   0.0 |  1.37
Comm    | 0.018308   | 0.018308   | 0.018308   |   0.0 |  0.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22017    | 0.22017    | 0.22017    |   0.0 |  5.03
Other   |            | 0.02995    |            |       |  0.68

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2891 ave 2891 max 2891 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:  71844 ave 71844 max 71844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71844
Ave neighs/atom = 35.922
Neighbor list builds = 6
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1545.2937   -1545.2937    -1609.455    -1609.455    248.31087    248.31087    180898.08    180898.08    46.377026    46.377026 
    4000   -1545.4652   -1545.4652   -1611.8041   -1611.8041    256.73862    256.73862    180917.82    180917.82    52.112735    52.112735 
Loop time of 4.1926 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.608 ns/day, 1.165 hours/ns, 238.515 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    | 3.9455     | 3.9455     | 3.9455     |   0.0 | 94.11
Neigh   | 0.019551   | 0.019551   | 0.019551   |   0.0 |  0.47
Comm    | 0.018292   | 0.018292   | 0.018292   |   0.0 |  0.44
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.1598     | 0.1598     | 0.1598     |   0.0 |  3.81
Other   |            | 0.04942    |            |       |  1.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2915 ave 2915 max 2915 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:  72202 ave 72202 max 72202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72202
Ave neighs/atom = 36.101
Neighbor list builds = 6
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1545.4652   -1545.4652   -1611.8041   -1611.8041    256.73862    256.73862    180917.82    180917.82    52.112735    52.112735 
    5000   -1544.4368   -1544.4368   -1609.3837   -1609.3837    251.35097    251.35097     181717.1     181717.1    -73.43509    -73.43509 
Loop time of 3.83885 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.507 ns/day, 1.066 hours/ns, 260.495 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6091     | 3.6091     | 3.6091     |   0.0 | 94.01
Neigh   | 0.022126   | 0.022126   | 0.022126   |   0.0 |  0.58
Comm    | 0.038494   | 0.038494   | 0.038494   |   0.0 |  1.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15973    | 0.15973    | 0.15973    |   0.0 |  4.16
Other   |            | 0.009392   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2910 ave 2910 max 2910 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:  71984 ave 71984 max 71984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71984
Ave neighs/atom = 35.992
Neighbor list builds = 7
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 = 257.757896189849, Press = -47.7397231372412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1544.4368   -1544.4368   -1609.3837   -1609.3837    251.35097    251.35097     181717.1     181717.1    -73.43509    -73.43509 
    6000   -1545.5385   -1545.5385   -1611.9357   -1611.9357    256.96394    256.96394    180935.81    180935.81    33.561082    33.561082 
Loop time of 3.88983 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.212 ns/day, 1.081 hours/ns, 257.080 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6287     | 3.6287     | 3.6287     |   0.0 | 93.29
Neigh   | 0.039759   | 0.039759   | 0.039759   |   0.0 |  1.02
Comm    | 0.03847    | 0.03847    | 0.03847    |   0.0 |  0.99
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17331    | 0.17331    | 0.17331    |   0.0 |  4.46
Other   |            | 0.009544   |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2913 ave 2913 max 2913 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:  72154 ave 72154 max 72154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72154
Ave neighs/atom = 36.077
Neighbor list builds = 6
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 = 253.410495692252, Press = -3.28473289795881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1545.5385   -1545.5385   -1611.9357   -1611.9357    256.96394    256.96394    180935.81    180935.81    33.561082    33.561082 
    7000   -1544.1735   -1544.1735    -1610.441    -1610.441    256.46212    256.46212    181896.28    181896.28   -113.47104   -113.47104 
Loop time of 4.124 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.951 ns/day, 1.146 hours/ns, 242.483 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    | 3.8128     | 3.8128     | 3.8128     |   0.0 | 92.45
Neigh   | 0.019706   | 0.019706   | 0.019706   |   0.0 |  0.48
Comm    | 0.098755   | 0.098755   | 0.098755   |   0.0 |  2.39
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18324    | 0.18324    | 0.18324    |   0.0 |  4.44
Other   |            | 0.009434   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2878 ave 2878 max 2878 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:  72018 ave 72018 max 72018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72018
Ave neighs/atom = 36.009
Neighbor list builds = 6
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 = 252.445884194465, Press = -4.0479593596471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1544.1735   -1544.1735    -1610.441    -1610.441    256.46212    256.46212    181896.28    181896.28   -113.47104   -113.47104 
    8000   -1542.6813   -1542.6813    -1610.438    -1610.438    262.22566    262.22566    180634.05    180634.05    117.13391    117.13391 
Loop time of 4.44517 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.437 ns/day, 1.235 hours/ns, 224.963 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0915     | 4.0915     | 4.0915     |   0.0 | 92.04
Neigh   | 0.061517   | 0.061517   | 0.061517   |   0.0 |  1.38
Comm    | 0.038736   | 0.038736   | 0.038736   |   0.0 |  0.87
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22385    | 0.22385    | 0.22385    |   0.0 |  5.04
Other   |            | 0.0295     |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2922 ave 2922 max 2922 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:  72624 ave 72624 max 72624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72624
Ave neighs/atom = 36.312
Neighbor list builds = 7
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 = 253.178795364589, Press = -0.802365809749013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1542.6813   -1542.6813    -1610.438    -1610.438    262.22566    262.22566    180634.05    180634.05    117.13391    117.13391 
    9000   -1545.6044   -1545.6044    -1611.255    -1611.255    254.07464    254.07464    182206.27    182206.27   -177.83145   -177.83145 
Loop time of 4.15818 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.778 ns/day, 1.155 hours/ns, 240.490 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9587     | 3.9587     | 3.9587     |   0.0 | 95.20
Neigh   | 0.039311   | 0.039311   | 0.039311   |   0.0 |  0.95
Comm    | 0.018511   | 0.018511   | 0.018511   |   0.0 |  0.45
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.11239    | 0.11239    | 0.11239    |   0.0 |  2.70
Other   |            | 0.02924    |            |       |  0.70

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2907 ave 2907 max 2907 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:  71542 ave 71542 max 71542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71542
Ave neighs/atom = 35.771
Neighbor list builds = 7
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 = 253.267796124927, Press = -0.833454834370828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1545.6044   -1545.6044    -1611.255    -1611.255    254.07464    254.07464    182206.27    182206.27   -177.83145   -177.83145 
   10000   -1545.7661   -1545.7661   -1610.4892   -1610.4892    250.48524    250.48524    180942.51    180942.51    20.091504    20.091504 
Loop time of 4.16173 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.761 ns/day, 1.156 hours/ns, 240.285 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    | 3.9282     | 3.9282     | 3.9282     |   0.0 | 94.39
Neigh   | 0.041678   | 0.041678   | 0.041678   |   0.0 |  1.00
Comm    | 0.039172   | 0.039172   | 0.039172   |   0.0 |  0.94
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14318    | 0.14318    | 0.14318    |   0.0 |  3.44
Other   |            | 0.009454   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2914 ave 2914 max 2914 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:  72088 ave 72088 max 72088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72088
Ave neighs/atom = 36.044
Neighbor list builds = 7
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 = 253.203926832936, Press = -2.13138074708379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1545.7661   -1545.7661   -1610.4892   -1610.4892    250.48524    250.48524    180942.51    180942.51    20.091504    20.091504 
   11000   -1546.3957   -1546.3957   -1611.3866   -1611.3866     251.5213     251.5213     180615.1     180615.1    82.054743    82.054743 
Loop time of 4.17039 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.717 ns/day, 1.158 hours/ns, 239.785 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8774     | 3.8774     | 3.8774     |   0.0 | 92.97
Neigh   | 0.021514   | 0.021514   | 0.021514   |   0.0 |  0.52
Comm    | 0.058604   | 0.058604   | 0.058604   |   0.0 |  1.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18331    | 0.18331    | 0.18331    |   0.0 |  4.40
Other   |            | 0.02952    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2903 ave 2903 max 2903 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:  72744 ave 72744 max 72744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72744
Ave neighs/atom = 36.372
Neighbor list builds = 7
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
181121.031008166

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0