# 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 5.430497780442239*${_u_distance}
variable latticeconst_converted equal 5.430497780442239*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43049778044224
Lattice spacing in x,y,z = 5.4305 5.4305 5.4305
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.305 54.305 54.305)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.020828 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160147.042056231    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*1*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160147.042056231*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160147.042056231 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.12138
  ghost atom cutoff = 5.12138
  binsize = 2.56069, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.12138
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36855.169   -36855.169   -37199.631   -37199.631       333.15       333.15    160147.04    160147.04    2297.4109    2297.4109 
    1000   -36475.488   -36475.488   -36831.497   -36831.497    344.31874    344.31874    160361.25    160361.25    273.19438    273.19438 
Loop time of 18.3183 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.717 ns/day, 5.088 hours/ns, 54.590 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.554     | 17.554     | 17.554     |   0.0 | 95.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084185   | 0.084185   | 0.084185   |   0.0 |  0.46
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.64421    | 0.64421    | 0.64421    |   0.0 |  3.52
Other   |            | 0.03572    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36475.488   -36475.488   -36831.497   -36831.497    344.31874    344.31874    160361.25    160361.25    273.19438    273.19438 
    2000   -36511.826   -36511.826   -36852.492   -36852.492    329.47946    329.47946     160491.2     160491.2   -539.55517   -539.55517 
Loop time of 20.7252 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.169 ns/day, 5.757 hours/ns, 48.250 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.856     | 19.856     | 19.856     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063638   | 0.063638   | 0.063638   |   0.0 |  0.31
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.73915    | 0.73915    | 0.73915    |   0.0 |  3.57
Other   |            | 0.06636    |            |       |  0.32

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 28.0008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36511.826   -36511.826   -36852.492   -36852.492    329.47946    329.47946     160491.2     160491.2   -539.55517   -539.55517 
    3000   -36492.004   -36492.004   -36842.709   -36842.709    339.18859    339.18859    160489.51    160489.51   -684.74831   -684.74831 
Loop time of 21.2172 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.072 ns/day, 5.894 hours/ns, 47.132 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.252     | 20.252     | 20.252     |   0.0 | 95.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093742   | 0.093742   | 0.093742   |   0.0 |  0.44
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.79494    | 0.79494    | 0.79494    |   0.0 |  3.75
Other   |            | 0.07623    |            |       |  0.36

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 28.0008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36492.004   -36492.004   -36842.709   -36842.709    339.18859    339.18859    160489.51    160489.51   -684.74831   -684.74831 
    4000   -36503.666   -36503.666   -36849.895   -36849.895    334.85991    334.85991    160415.64    160415.64   -90.450509   -90.450509 
Loop time of 19.7188 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.382 ns/day, 5.477 hours/ns, 50.713 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.811     | 18.811     | 18.811     |   0.0 | 95.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11422    | 0.11422    | 0.11422    |   0.0 |  0.58
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.73752    | 0.73752    | 0.73752    |   0.0 |  3.74
Other   |            | 0.05642    |            |       |  0.29

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36503.666   -36503.666   -36849.895   -36849.895    334.85991    334.85991    160415.64    160415.64   -90.450509   -90.450509 
    5000   -36500.053   -36500.053   -36850.606   -36850.606    339.04161    339.04161    160323.72    160323.72    597.12788    597.12788 
Loop time of 20.6718 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.180 ns/day, 5.742 hours/ns, 48.375 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    | 19.927     | 19.927     | 19.927     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.51
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.58348    | 0.58348    | 0.58348    |   0.0 |  2.82
Other   |            | 0.05632    |            |       |  0.27

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 28.0005
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 = 334.4204028322, Press = 138.534918159498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36500.053   -36500.053   -36850.606   -36850.606    339.04161    339.04161    160323.72    160323.72    597.12788    597.12788 
    6000   -36497.948   -36497.948   -36844.378   -36844.378    335.05384    335.05384    160295.88    160295.88    666.50402    666.50402 
Loop time of 20.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.266 ns/day, 5.625 hours/ns, 49.380 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    | 19.437     | 19.437     | 19.437     |   0.0 | 95.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10252    | 0.10252    | 0.10252    |   0.0 |  0.51
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6045     | 0.6045     | 0.6045     |   0.0 |  2.99
Other   |            | 0.1071     |            |       |  0.53

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.670946415361, Press = -5.0404071091897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36497.948   -36497.948   -36844.378   -36844.378    335.05384    335.05384    160295.88    160295.88    666.50402    666.50402 
    7000   -36504.686   -36504.686   -36842.715   -36842.715    326.92919    326.92919    160439.03    160439.03   -231.36278   -231.36278 
Loop time of 20.741 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.214 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    | 19.841     | 19.841     | 19.841     |   0.0 | 95.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099019   | 0.099019   | 0.099019   |   0.0 |  0.48
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.72824    | 0.72824    | 0.72824    |   0.0 |  3.51
Other   |            | 0.07266    |            |       |  0.35

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 28.0005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.132568425088, Press = -16.6864003468716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36504.686   -36504.686   -36842.715   -36842.715    326.92919    326.92919    160439.03    160439.03   -231.36278   -231.36278 
    8000   -36496.113   -36496.113   -36839.361   -36839.361    331.97615    331.97615    160534.26    160534.26   -821.10513   -821.10513 
Loop time of 20.491 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.216 ns/day, 5.692 hours/ns, 48.802 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.476     | 19.476     | 19.476     |   0.0 | 95.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044076   | 0.044076   | 0.044076   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.83489    | 0.83489    | 0.83489    |   0.0 |  4.07
Other   |            | 0.1362     |            |       |  0.66

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 28.0005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.051368178574, Press = -0.388816998455959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36496.113   -36496.113   -36839.361   -36839.361    331.97615    331.97615    160534.26    160534.26   -821.10513   -821.10513 
    9000   -36505.975   -36505.975   -36849.099   -36849.099    331.85736    331.85736     160437.7     160437.7   -145.68292   -145.68292 
Loop time of 20.4515 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.225 ns/day, 5.681 hours/ns, 48.896 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    | 19.435     | 19.435     | 19.435     |   0.0 | 95.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14401    | 0.14401    | 0.14401    |   0.0 |  0.70
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.81595    | 0.81595    | 0.81595    |   0.0 |  3.99
Other   |            | 0.05643    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.074664885823, Press = 3.6338626256501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36505.975   -36505.975   -36849.099   -36849.099    331.85736    331.85736     160437.7     160437.7   -145.68292   -145.68292 
   10000   -36496.654   -36496.654   -36839.018   -36839.018    331.12185    331.12185    160343.98    160343.98    365.72607    365.72607 
Loop time of 20.9946 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.115 ns/day, 5.832 hours/ns, 47.631 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    | 20         | 20         | 20         |   0.0 | 95.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12462    | 0.12462    | 0.12462    |   0.0 |  0.59
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.83305    | 0.83305    | 0.83305    |   0.0 |  3.97
Other   |            | 0.03663    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 28.001
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 = 333.141787083213, Press = 3.35928052994796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36496.654   -36496.654   -36839.018   -36839.018    331.12185    331.12185    160343.98    160343.98    365.72607    365.72607 
   11000   -36508.045   -36508.045   -36847.479   -36847.479    328.28794    328.28794    160283.61    160283.61    629.32755    629.32755 
Loop time of 21.3044 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.056 ns/day, 5.918 hours/ns, 46.939 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.621     | 20.621     | 20.621     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08439    | 0.08439    | 0.08439    |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54257    | 0.54257    | 0.54257    |   0.0 |  2.55
Other   |            | 0.05656    |            |       |  0.27

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.914972656587, Press = 0.116039938340685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36508.045   -36508.045   -36847.479   -36847.479    328.28794    328.28794    160283.61    160283.61    629.32755    629.32755 
   12000   -36498.691   -36498.691   -36841.111   -36841.111    331.17595    331.17595    160369.79    160369.79    172.40023    172.40023 
Loop time of 19.7012 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.386 ns/day, 5.473 hours/ns, 50.758 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.842     | 18.842     | 18.842     |   0.0 | 95.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12403    | 0.12403    | 0.12403    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.63893    | 0.63893    | 0.63893    |   0.0 |  3.24
Other   |            | 0.09614    |            |       |  0.49

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 28.0005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.907317298204, Press = -3.70526105878574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36498.691   -36498.691   -36841.111   -36841.111    331.17595    331.17595    160369.79    160369.79    172.40023    172.40023 
   13000   -36504.726   -36504.726   -36851.857   -36851.857    335.73154    335.73154    160549.43    160549.43   -924.41524   -924.41524 
Loop time of 17.3151 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.990 ns/day, 4.810 hours/ns, 57.753 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.475     | 16.475     | 16.475     |   0.0 | 95.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085563   | 0.085563   | 0.085563   |   0.0 |  0.49
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.61816    | 0.61816    | 0.61816    |   0.0 |  3.57
Other   |            | 0.1367     |            |       |  0.79

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224010 ave 224010 max 224010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224010
Ave neighs/atom = 28.0012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.928265009239, Press = -1.33166119977513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36504.726   -36504.726   -36851.857   -36851.857    335.73154    335.73154    160549.43    160549.43   -924.41524   -924.41524 
   14000   -36495.945   -36495.945   -36848.028   -36848.028     340.5216     340.5216    160456.63    160456.63   -216.93943   -216.93943 
Loop time of 19.6831 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.390 ns/day, 5.468 hours/ns, 50.805 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.857     | 18.857     | 18.857     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093699   | 0.093699   | 0.093699   |   0.0 |  0.48
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.6766     | 0.6766     | 0.6766     |   0.0 |  3.44
Other   |            | 0.05586    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.975389167492, Press = 1.51899791054239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36495.945   -36495.945   -36848.028   -36848.028     340.5216     340.5216    160456.63    160456.63   -216.93943   -216.93943 
   15000    -36500.65    -36500.65   -36847.185   -36847.185     335.1563     335.1563    160403.81    160403.81   -23.770947   -23.770947 
Loop time of 18.1335 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.765 ns/day, 5.037 hours/ns, 55.147 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.484     | 17.484     | 17.484     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084468   | 0.084468   | 0.084468   |   0.0 |  0.47
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.5086     | 0.5086     | 0.5086     |   0.0 |  2.80
Other   |            | 0.05681    |            |       |  0.31

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224010 ave 224010 max 224010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224010
Ave neighs/atom = 28.0012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.971181612759, Press = 1.18983685638539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36500.65    -36500.65   -36847.185   -36847.185     335.1563     335.1563    160403.81    160403.81   -23.770947   -23.770947 
   16000   -36501.675   -36501.675   -36846.425   -36846.425    333.42924    333.42924    160353.34    160353.34    351.78194    351.78194 
Loop time of 19.3241 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.471 ns/day, 5.368 hours/ns, 51.749 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    | 18.443     | 18.443     | 18.443     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14498    | 0.14498    | 0.14498    |   0.0 |  0.75
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.67839    | 0.67839    | 0.67839    |   0.0 |  3.51
Other   |            | 0.05721    |            |       |  0.30

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.017529324814, Press = 0.741065898851576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36501.675   -36501.675   -36846.425   -36846.425    333.42924    333.42924    160353.34    160353.34    351.78194    351.78194 
   17000   -36497.272   -36497.272   -36843.225   -36843.225    334.59324    334.59324    160302.62    160302.62    603.41414    603.41414 
Loop time of 18.9456 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.560 ns/day, 5.263 hours/ns, 52.783 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.228     | 18.228     | 18.228     |   0.0 | 96.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044518   | 0.044518   | 0.044518   |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.63662    | 0.63662    | 0.63662    |   0.0 |  3.36
Other   |            | 0.03635    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224012 ave 224012 max 224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 28.0015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160401.536740444

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0