# 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 5.430949747562409*${_u_distance}
variable latticeconst_converted equal 5.430949747562409*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094974756241
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000727892 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 SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004
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 160187.031330478    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*1*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.031330478*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.031330478 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36778.255   -36778.255       -37040       -37040       253.15       253.15    160187.03    160187.03    1745.3181    1745.3181 
    1000   -36495.344   -36495.344   -36766.686   -36766.686    262.43167    262.43167    160578.04    160578.04    405.32876    405.32876 
Loop time of 71.1529 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.214 ns/day, 19.765 hours/ns, 14.054 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.306     | 70.306     | 70.306     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1158     | 0.1158     | 0.1158     |   0.0 |  0.16
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.6743     | 0.6743     | 0.6743     |   0.0 |  0.95
Other   |            | 0.0567     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36495.344   -36495.344   -36766.686   -36766.686    262.43167    262.43167    160578.04    160578.04    405.32876    405.32876 
    2000   -36522.525   -36522.525   -36775.624   -36775.624    244.78735    244.78735    160649.12    160649.12   -258.23487   -258.23487 
Loop time of 83.2772 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 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    | 82.486     | 82.486     | 82.486     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1151     | 0.1151     | 0.1151     |   0.0 |  0.14
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.63917    | 0.63917    | 0.63917    |   0.0 |  0.77
Other   |            | 0.03646    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273880 ave 273880 max 273880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273880
Ave neighs/atom = 34.235
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36522.525   -36522.525   -36775.624   -36775.624    244.78735    244.78735    160649.12    160649.12   -258.23487   -258.23487 
    3000   -36511.595   -36511.595   -36782.855   -36782.855    262.35177    262.35177     160724.3     160724.3   -554.64947   -554.64947 
Loop time of 78.9955 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.373     | 78.373     | 78.373     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074801   | 0.074801   | 0.074801   |   0.0 |  0.09
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.45142    | 0.45142    | 0.45142    |   0.0 |  0.57
Other   |            | 0.09591    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273868 ave 273868 max 273868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273868
Ave neighs/atom = 34.2335
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36511.595   -36511.595   -36782.855   -36782.855    262.35177    262.35177     160724.3     160724.3   -554.64947   -554.64947 
    4000   -36515.578   -36515.578   -36767.566   -36767.566    243.71288    243.71288    160680.05    160680.05    -334.3263    -334.3263 
Loop time of 79.4056 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.619     | 78.619     | 78.619     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13542    | 0.13542    | 0.13542    |   0.0 |  0.17
Output  | 0.0001781  | 0.0001781  | 0.0001781  |   0.0 |  0.00
Modify  | 0.59479    | 0.59479    | 0.59479    |   0.0 |  0.75
Other   |            | 0.05634    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273468 ave 273468 max 273468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273468
Ave neighs/atom = 34.1835
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36515.578   -36515.578   -36767.566   -36767.566    243.71288    243.71288    160680.05    160680.05    -334.3263    -334.3263 
    5000   -36516.253   -36516.253   -36773.925   -36773.925    249.21083    249.21083    160681.46    160681.46   -278.45598   -278.45598 
Loop time of 77.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.113 ns/day, 21.561 hours/ns, 12.883 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.656     | 76.656     | 76.656     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68997    | 0.68997    | 0.68997    |   0.0 |  0.89
Other   |            | 0.1173     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273864 ave 273864 max 273864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273864
Ave neighs/atom = 34.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.987181174946, Press = 206.817223209244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36516.253   -36516.253   -36773.925   -36773.925    249.21083    249.21083    160681.46    160681.46   -278.45598   -278.45598 
    6000   -36510.193   -36510.193   -36771.713   -36771.713    252.93243    252.93243    160664.71    160664.71   -231.38969   -231.38969 
Loop time of 75.7943 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.140 ns/day, 21.054 hours/ns, 13.194 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.045     | 75.045     | 75.045     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076075   | 0.076075   | 0.076075   |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.5765     | 0.5765     | 0.5765     |   0.0 |  0.76
Other   |            | 0.09674    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273576 ave 273576 max 273576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273576
Ave neighs/atom = 34.197
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.941515941004, Press = 23.7802547658602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36510.193   -36510.193   -36771.713   -36771.713    252.93243    252.93243    160664.71    160664.71   -231.38969   -231.38969 
    7000   -36517.343   -36517.343   -36778.464   -36778.464    252.54662    252.54662    160503.42    160503.42    868.66611    868.66611 
Loop time of 77.6181 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.113 ns/day, 21.561 hours/ns, 12.884 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.826     | 76.826     | 76.826     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074817   | 0.074817   | 0.074817   |   0.0 |  0.10
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.64057    | 0.64057    | 0.64057    |   0.0 |  0.83
Other   |            | 0.07627    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273822 ave 273822 max 273822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273822
Ave neighs/atom = 34.2278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.991583869316, Press = 14.3185979740335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36517.343   -36517.343   -36778.464   -36778.464    252.54662    252.54662    160503.42    160503.42    868.66611    868.66611 
    8000   -36509.572   -36509.572   -36774.747   -36774.747    256.46821    256.46821    160525.45    160525.45    851.93094    851.93094 
Loop time of 78.0467 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.107 ns/day, 21.680 hours/ns, 12.813 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.104     | 77.104     | 77.104     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12627    | 0.12627    | 0.12627    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.72933    | 0.72933    | 0.72933    |   0.0 |  0.93
Other   |            | 0.08659    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273672 ave 273672 max 273672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273672
Ave neighs/atom = 34.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02609497987, Press = 2.17212942891748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36509.572   -36509.572   -36774.747   -36774.747    256.46821    256.46821    160525.45    160525.45    851.93094    851.93094 
    9000   -36516.407   -36516.407   -36771.371   -36771.371    246.59198    246.59198     160635.2     160635.2   -51.261457   -51.261457 
Loop time of 80.4167 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.074 ns/day, 22.338 hours/ns, 12.435 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.616     | 79.616     | 79.616     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095176   | 0.095176   | 0.095176   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.66878    | 0.66878    | 0.66878    |   0.0 |  0.83
Other   |            | 0.03641    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273604 ave 273604 max 273604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273604
Ave neighs/atom = 34.2005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.019924522102, Press = 0.29475324340399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36516.407   -36516.407   -36771.371   -36771.371    246.59198    246.59198     160635.2     160635.2   -51.261457   -51.261457 
   10000   -36515.633   -36515.633   -36766.389   -36766.389     242.5219     242.5219    160640.33    160640.33   -152.11555   -152.11555 
Loop time of 80.7707 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.070 ns/day, 22.436 hours/ns, 12.381 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.786     | 79.786     | 79.786     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096081   | 0.096081   | 0.096081   |   0.0 |  0.12
Output  | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 |   0.0 |  0.00
Modify  | 0.79169    | 0.79169    | 0.79169    |   0.0 |  0.98
Other   |            | 0.09661    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273774 ave 273774 max 273774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273774
Ave neighs/atom = 34.2218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104410863613, Press = 0.718071508551296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36515.633   -36515.633   -36766.389   -36766.389     242.5219     242.5219    160640.33    160640.33   -152.11555   -152.11555 
   11000   -36515.595   -36515.595   -36780.928   -36780.928    256.62037    256.62037    160682.66    160682.66   -313.10604   -313.10604 
Loop time of 78.6604 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.098 ns/day, 21.850 hours/ns, 12.713 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.892     | 77.892     | 77.892     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12546    | 0.12546    | 0.12546    |   0.0 |  0.16
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.56672    | 0.56672    | 0.56672    |   0.0 |  0.72
Other   |            | 0.07611    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273916 ave 273916 max 273916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273916
Ave neighs/atom = 34.2395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.017841585317, Press = -0.904456144570044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36515.595   -36515.595   -36780.928   -36780.928    256.62037    256.62037    160682.66    160682.66   -313.10604   -313.10604 
   12000   -36517.533   -36517.533    -36775.56    -36775.56     249.5539     249.5539    160816.22    160816.22   -1216.7395   -1216.7395 
Loop time of 71.2453 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.525     | 70.525     | 70.525     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077811   | 0.077811   | 0.077811   |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.54462    | 0.54462    | 0.54462    |   0.0 |  0.76
Other   |            | 0.09778    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273634 ave 273634 max 273634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273634
Ave neighs/atom = 34.2043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.092231929056, Press = 0.440518068212563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36517.533   -36517.533    -36775.56    -36775.56     249.5539     249.5539    160816.22    160816.22   -1216.7395   -1216.7395 
   13000   -36514.979   -36514.979   -36780.126   -36780.126    256.44016    256.44016    160652.64    160652.64   -89.227816   -89.227816 
Loop time of 70.2973 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.229 ns/day, 19.527 hours/ns, 14.225 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.561     | 69.561     | 69.561     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097219   | 0.097219   | 0.097219   |   0.0 |  0.14
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.54199    | 0.54199    | 0.54199    |   0.0 |  0.77
Other   |            | 0.09707    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273550 ave 273550 max 273550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273550
Ave neighs/atom = 34.1938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116298879822, Press = 3.02777827583206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36514.979   -36514.979   -36780.126   -36780.126    256.44016    256.44016    160652.64    160652.64   -89.227816   -89.227816 
   14000   -36511.745   -36511.745   -36775.611   -36775.611    255.20137    255.20137    160628.18    160628.18    53.040312    53.040312 
Loop time of 72.9223 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.185 ns/day, 20.256 hours/ns, 13.713 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.901     | 71.901     | 71.901     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17772    | 0.17772    | 0.17772    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.80554    | 0.80554    | 0.80554    |   0.0 |  1.10
Other   |            | 0.03814    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273468 ave 273468 max 273468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273468
Ave neighs/atom = 34.1835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075958656825, Press = 2.18663542387211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36511.745   -36511.745   -36775.611   -36775.611    255.20137    255.20137    160628.18    160628.18    53.040312    53.040312 
   15000   -36517.037   -36517.037   -36784.813   -36784.813    258.98375    258.98375    160580.83    160580.83    425.41999    425.41999 
Loop time of 73.1978 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.180 ns/day, 20.333 hours/ns, 13.662 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.541     | 72.541     | 72.541     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19721    | 0.19721    | 0.19721    |   0.0 |  0.27
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.42181    | 0.42181    | 0.42181    |   0.0 |  0.58
Other   |            | 0.03733    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273774 ave 273774 max 273774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273774
Ave neighs/atom = 34.2218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113950590037, Press = 2.03151246100533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36517.037   -36517.037   -36784.813   -36784.813    258.98375    258.98375    160580.83    160580.83    425.41999    425.41999 
   16000   -36512.983   -36512.983   -36771.369   -36771.369    249.90196    249.90196    160579.26    160579.26    368.34968    368.34968 
Loop time of 68.4375 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.262 ns/day, 19.010 hours/ns, 14.612 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.68      | 67.68      | 67.68      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1168     | 0.1168     | 0.1168     |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5723     | 0.5723     | 0.5723     |   0.0 |  0.84
Other   |            | 0.06861    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273482 ave 273482 max 273482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273482
Ave neighs/atom = 34.1853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.100588798897, Press = 1.44231506602672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36512.983   -36512.983   -36771.369   -36771.369    249.90196    249.90196    160579.26    160579.26    368.34968    368.34968 
   17000   -36519.365   -36519.365   -36783.483   -36783.483    255.44498    255.44498    160605.29    160605.29    195.81609    195.81609 
Loop time of 71.6648 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.206 ns/day, 19.907 hours/ns, 13.954 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.806     | 70.806     | 70.806     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056805   | 0.056805   | 0.056805   |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.69459    | 0.69459    | 0.69459    |   0.0 |  0.97
Other   |            | 0.1078     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273762 ave 273762 max 273762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273762
Ave neighs/atom = 34.2203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.095604455369, Press = -0.306619349148316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36519.365   -36519.365   -36783.483   -36783.483    255.44498    255.44498    160605.29    160605.29    195.81609    195.81609 
   18000   -36513.895   -36513.895   -36778.341   -36778.341    255.76218    255.76218    160716.65    160716.65   -500.54117   -500.54117 
Loop time of 71.4856 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.83      | 70.83      | 70.83      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07622    | 0.07622    | 0.07622    |   0.0 |  0.11
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.52291    | 0.52291    | 0.52291    |   0.0 |  0.73
Other   |            | 0.05649    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273482 ave 273482 max 273482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273482
Ave neighs/atom = 34.1853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160635.073686313

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0