# 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 5.616867050528526*${_u_distance}
variable latticeconst_converted equal 5.616867050528526*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.61686705052853
Lattice spacing in x,y,z = 5.61687 5.61687 5.61687
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000337124 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 177207.636468567    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 177207.636468567*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 177207.636468567 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 13.1448
  ghost atom cutoff = 13.1448
  binsize = 6.5724, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 13.1448
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -6676.526    -6676.526   -6838.3968   -6838.3968       313.15       313.15    177207.64    177207.64    975.67059    975.67059 
    1000   -6498.1925   -6498.1925   -6664.5983   -6664.5983     321.9233     321.9233    181554.28    181554.28   -421.76982   -421.76982 
Loop time of 42.5505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.031 ns/day, 11.820 hours/ns, 23.501 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.451     | 41.451     | 41.451     |   0.0 | 97.42
Neigh   | 0.54544    | 0.54544    | 0.54544    |   0.0 |  1.28
Comm    | 0.17525    | 0.17525    | 0.17525    |   0.0 |  0.41
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.3586     | 0.3586     | 0.3586     |   0.0 |  0.84
Other   |            | 0.01994    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825440 ave 825440 max 825440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825440
Ave neighs/atom = 206.36
Neighbor list builds = 8
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6498.1925   -6498.1925   -6664.5983   -6664.5983     321.9233     321.9233    181554.28    181554.28   -421.76982   -421.76982 
    2000   -6519.8065   -6519.8065   -6676.2834   -6676.2834    302.71514    302.71514    180581.94    180581.94    179.35456    179.35456 
Loop time of 38.9915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.933     | 37.933     | 37.933     |   0.0 | 97.29
Neigh   | 0.42875    | 0.42875    | 0.42875    |   0.0 |  1.10
Comm    | 0.12448    | 0.12448    | 0.12448    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46507    | 0.46507    | 0.46507    |   0.0 |  1.19
Other   |            | 0.03998    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825990 ave 825990 max 825990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825990
Ave neighs/atom = 206.498
Neighbor list builds = 8
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6519.8065   -6519.8065   -6676.2834   -6676.2834    302.71514    302.71514    180581.94    180581.94    179.35456    179.35456 
    3000   -6500.7124   -6500.7124   -6667.2516   -6667.2516    322.18138    322.18138    181118.06    181118.06    -81.69115    -81.69115 
Loop time of 41.6778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.689     | 40.689     | 40.689     |   0.0 | 97.63
Neigh   | 0.47994    | 0.47994    | 0.47994    |   0.0 |  1.15
Comm    | 0.13409    | 0.13409    | 0.13409    |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33459    | 0.33459    | 0.33459    |   0.0 |  0.80
Other   |            | 0.0401     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825424 ave 825424 max 825424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825424
Ave neighs/atom = 206.356
Neighbor list builds = 8
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6500.7124   -6500.7124   -6667.2516   -6667.2516    322.18138    322.18138    181118.06    181118.06    -81.69115    -81.69115 
    4000    -6511.973    -6511.973   -6673.3198   -6673.3198    312.13622    312.13622    180845.62    180845.62    20.830961    20.830961 
Loop time of 41.9271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.061 ns/day, 11.646 hours/ns, 23.851 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.911     | 40.911     | 40.911     |   0.0 | 97.58
Neigh   | 0.53342    | 0.53342    | 0.53342    |   0.0 |  1.27
Comm    | 0.074798   | 0.074798   | 0.074798   |   0.0 |  0.18
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.33793    | 0.33793    | 0.33793    |   0.0 |  0.81
Other   |            | 0.07041    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825966 ave 825966 max 825966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825966
Ave neighs/atom = 206.492
Neighbor list builds = 8
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -6511.973    -6511.973   -6673.3198   -6673.3198    312.13622    312.13622    180845.62    180845.62    20.830961    20.830961 
    5000   -6509.4183   -6509.4183   -6671.9176   -6671.9176     314.3659     314.3659    180977.46    180977.46   -67.575547   -67.575547 
Loop time of 39.8897 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.080 hours/ns, 25.069 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.776     | 38.776     | 38.776     |   0.0 | 97.21
Neigh   | 0.44314    | 0.44314    | 0.44314    |   0.0 |  1.11
Comm    | 0.1544     | 0.1544     | 0.1544     |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47581    | 0.47581    | 0.47581    |   0.0 |  1.19
Other   |            | 0.04015    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826716 ave 826716 max 826716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826716
Ave neighs/atom = 206.679
Neighbor list builds = 8
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 = 308.610414350013, Press = -8.7769507613399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6509.4183   -6509.4183   -6671.9176   -6671.9176     314.3659     314.3659    180977.46    180977.46   -67.575547   -67.575547 
    6000   -6509.1553   -6509.1553   -6669.9155   -6669.9155     311.0015     311.0015    180718.94    180718.94    182.73159    182.73159 
Loop time of 41.5385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.080 ns/day, 11.538 hours/ns, 24.074 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.423     | 40.423     | 40.423     |   0.0 | 97.32
Neigh   | 0.50857    | 0.50857    | 0.50857    |   0.0 |  1.22
Comm    | 0.094696   | 0.094696   | 0.094696   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47194    | 0.47194    | 0.47194    |   0.0 |  1.14
Other   |            | 0.03999    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826660 ave 826660 max 826660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826660
Ave neighs/atom = 206.665
Neighbor list builds = 9
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 = 313.26220184327, Press = -0.588506795082543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6509.1553   -6509.1553   -6669.9155   -6669.9155     311.0015     311.0015    180718.94    180718.94    182.73159    182.73159 
    7000    -6508.045    -6508.045   -6668.3681   -6668.3681    310.15602    310.15602     181254.6     181254.6   -256.40363   -256.40363 
Loop time of 39.9675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.162 ns/day, 11.102 hours/ns, 25.020 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.897     | 38.897     | 38.897     |   0.0 | 97.32
Neigh   | 0.47605    | 0.47605    | 0.47605    |   0.0 |  1.19
Comm    | 0.11507    | 0.11507    | 0.11507    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43902    | 0.43902    | 0.43902    |   0.0 |  1.10
Other   |            | 0.04031    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825818 ave 825818 max 825818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825818
Ave neighs/atom = 206.454
Neighbor list builds = 8
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 = 313.018879882077, Press = -3.30489484477099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -6508.045    -6508.045   -6668.3681   -6668.3681    310.15602    310.15602     181254.6     181254.6   -256.40363   -256.40363 
    8000   -6508.4371   -6508.4371   -6668.2775   -6668.2775    309.22211    309.22211    180498.39    180498.39    395.19916    395.19916 
Loop time of 40.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.126 ns/day, 11.288 hours/ns, 24.609 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    | 39.591     | 39.591     | 39.591     |   0.0 | 97.43
Neigh   | 0.42746    | 0.42746    | 0.42746    |   0.0 |  1.05
Comm    | 0.15537    | 0.15537    | 0.15537    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42197    | 0.42197    | 0.42197    |   0.0 |  1.04
Other   |            | 0.04025    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826238 ave 826238 max 826238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826238
Ave neighs/atom = 206.56
Neighbor list builds = 8
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 = 313.233731715849, Press = 2.39541592649083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6508.4371   -6508.4371   -6668.2775   -6668.2775    309.22211    309.22211    180498.39    180498.39    395.19916    395.19916 
    9000   -6510.3686   -6510.3686   -6669.7034   -6669.7034    308.24396    308.24396    181222.12    181222.12   -263.58476   -263.58476 
Loop time of 40.0655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.156 ns/day, 11.129 hours/ns, 24.959 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.083     | 39.083     | 39.083     |   0.0 | 97.55
Neigh   | 0.47126    | 0.47126    | 0.47126    |   0.0 |  1.18
Comm    | 0.15479    | 0.15479    | 0.15479    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31613    | 0.31613    | 0.31613    |   0.0 |  0.79
Other   |            | 0.04012    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  824922 ave 824922 max 824922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 824922
Ave neighs/atom = 206.231
Neighbor list builds = 9
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 = 312.822236778425, Press = -3.57563317668751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6510.3686   -6510.3686   -6669.7034   -6669.7034    308.24396    308.24396    181222.12    181222.12   -263.58476   -263.58476 
   10000   -6503.0379   -6503.0379   -6667.3673   -6667.3673    317.90634    317.90634    180947.22    180947.22     39.04285     39.04285 
Loop time of 40.6474 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.126 ns/day, 11.291 hours/ns, 24.602 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.745     | 39.745     | 39.745     |   0.0 | 97.78
Neigh   | 0.38972    | 0.38972    | 0.38972    |   0.0 |  0.96
Comm    | 0.13459    | 0.13459    | 0.13459    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34819    | 0.34819    | 0.34819    |   0.0 |  0.86
Other   |            | 0.03015    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826386 ave 826386 max 826386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826386
Ave neighs/atom = 206.596
Neighbor list builds = 8
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 = 312.715669404836, Press = 1.85624655553642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6503.0379   -6503.0379   -6667.3673   -6667.3673    317.90634    317.90634    180947.22    180947.22     39.04285     39.04285 
   11000   -6510.9354   -6510.9354   -6670.5369   -6670.5369    308.76004    308.76004    180917.77    180917.77   -4.7127969   -4.7127969 
Loop time of 39.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.169 ns/day, 11.064 hours/ns, 25.106 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.742     | 38.742     | 38.742     |   0.0 | 97.27
Neigh   | 0.49343    | 0.49343    | 0.49343    |   0.0 |  1.24
Comm    | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42054    | 0.42054    | 0.42054    |   0.0 |  1.06
Other   |            | 0.02041    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825896 ave 825896 max 825896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825896
Ave neighs/atom = 206.474
Neighbor list builds = 9
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 = 312.946903209842, Press = -1.5731460520451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6510.9354   -6510.9354   -6670.5369   -6670.5369    308.76004    308.76004    180917.77    180917.77   -4.7127969   -4.7127969 
   12000   -6502.9897   -6502.9897   -6667.2299   -6667.2299    317.73376    317.73376    181036.13    181036.13   -23.074827   -23.074827 
Loop time of 40.1387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.153 ns/day, 11.150 hours/ns, 24.914 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.149     | 39.149     | 39.149     |   0.0 | 97.53
Neigh   | 0.4892     | 0.4892     | 0.4892     |   0.0 |  1.22
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34585    | 0.34585    | 0.34585    |   0.0 |  0.86
Other   |            | 0.0201     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826586 ave 826586 max 826586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826586
Ave neighs/atom = 206.647
Neighbor list builds = 8
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 = 313.284337402482, Press = 0.951790939688304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6502.9897   -6502.9897   -6667.2299   -6667.2299    317.73376    317.73376    181036.13    181036.13   -23.074827   -23.074827 
   13000   -6508.4375   -6508.4375   -6669.6156   -6669.6156    311.80991    311.80991     180944.5     180944.5   0.88391029   0.88391029 
Loop time of 40.1432 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.151 hours/ns, 24.911 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    | 39.082     | 39.082     | 39.082     |   0.0 | 97.36
Neigh   | 0.51302    | 0.51302    | 0.51302    |   0.0 |  1.28
Comm    | 0.20491    | 0.20491    | 0.20491    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26318    | 0.26318    | 0.26318    |   0.0 |  0.66
Other   |            | 0.08032    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825892 ave 825892 max 825892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825892
Ave neighs/atom = 206.473
Neighbor list builds = 9
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 = 313.136185303808, Press = -1.76230215531145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6508.4375   -6508.4375   -6669.6156   -6669.6156    311.80991    311.80991     180944.5     180944.5   0.88391029   0.88391029 
   14000   -6507.1483   -6507.1483   -6667.4905   -6667.4905    310.19295    310.19295    181044.01    181044.01    -63.42004    -63.42004 
Loop time of 38.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.237 ns/day, 10.729 hours/ns, 25.889 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    | 37.697     | 37.697     | 37.697     |   0.0 | 97.60
Neigh   | 0.42603    | 0.42603    | 0.42603    |   0.0 |  1.10
Comm    | 0.13789    | 0.13789    | 0.13789    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32507    | 0.32507    | 0.32507    |   0.0 |  0.84
Other   |            | 0.0399     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826400 ave 826400 max 826400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826400
Ave neighs/atom = 206.6
Neighbor list builds = 9
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 = 313.056058302698, Press = 1.33771403023666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6507.1483   -6507.1483   -6667.4905   -6667.4905    310.19295    310.19295    181044.01    181044.01    -63.42004    -63.42004 
   15000   -6509.2104   -6509.2104   -6673.3488   -6673.3488    317.53684    317.53684    180834.24    180834.24    44.872378    44.872378 
Loop time of 33.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.572 ns/day, 9.333 hours/ns, 29.764 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.82      | 32.82      | 32.82      |   0.0 | 97.69
Neigh   | 0.32107    | 0.32107    | 0.32107    |   0.0 |  0.96
Comm    | 0.11608    | 0.11608    | 0.11608    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28019    | 0.28019    | 0.28019    |   0.0 |  0.83
Other   |            | 0.06018    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825246 ave 825246 max 825246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825246
Ave neighs/atom = 206.311
Neighbor list builds = 8
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 = 312.920190171387, Press = -1.18726196446908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6509.2104   -6509.2104   -6673.3488   -6673.3488    317.53684    317.53684    180834.24    180834.24    44.872378    44.872378 
   16000   -6509.1229   -6509.1229   -6670.7648   -6670.7648     312.7072     312.7072    180996.96    180996.96   -69.185808   -69.185808 
Loop time of 35.7029 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.420 ns/day, 9.917 hours/ns, 28.009 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    | 34.708     | 34.708     | 34.708     |   0.0 | 97.21
Neigh   | 0.40228    | 0.40228    | 0.40228    |   0.0 |  1.13
Comm    | 0.13419    | 0.13419    | 0.13419    |   0.0 |  0.38
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.39858    | 0.39858    | 0.39858    |   0.0 |  1.12
Other   |            | 0.06012    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826120 ave 826120 max 826120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826120
Ave neighs/atom = 206.53
Neighbor list builds = 8
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
180919.862695087

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0