# 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 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0208318 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 ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000
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 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 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 = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.20569
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.538   -36695.538   -37039.999   -37039.999       333.15       333.15    160418.12    160418.12    2293.5406    2293.5406 
    1000     -36290.4     -36290.4   -36650.379   -36650.379    348.15826    348.15826    161598.63    161598.63   -139.11503   -139.11503 
Loop time of 112.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.765 ns/day, 31.371 hours/ns, 8.855 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    | 111.97     | 111.97     | 111.97     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1052     | 0.1052     | 0.1052     |   0.0 |  0.09
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.76114    | 0.76114    | 0.76114    |   0.0 |  0.67
Other   |            | 0.09553    |            |       |  0.08

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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -36290.4     -36290.4   -36650.379   -36650.379    348.15826    348.15826    161598.63    161598.63   -139.11503   -139.11503 
    2000   -36328.511   -36328.511   -36666.842   -36666.842    327.22077    327.22077     161594.6     161594.6   -483.71369   -483.71369 
Loop time of 112.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.768 ns/day, 31.246 hours/ns, 8.890 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.54     | 111.54     | 111.54     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10715    | 0.10715    | 0.10715    |   0.0 |  0.10
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.74252    | 0.74252    | 0.74252    |   0.0 |  0.66
Other   |            | 0.09495    |            |       |  0.08

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:  224116 ave 224116 max 224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 28.0145
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36328.511   -36328.511   -36666.842   -36666.842    327.22077    327.22077     161594.6     161594.6   -483.71369   -483.71369 
    3000   -36309.254   -36309.254   -36661.983   -36661.983    341.14632    341.14632    161500.33    161500.33    262.86564    262.86564 
Loop time of 117.203 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.737 ns/day, 32.557 hours/ns, 8.532 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    | 116.27     | 116.27     | 116.27     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12422    | 0.12422    | 0.12422    |   0.0 |  0.11
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.67084    | 0.67084    | 0.67084    |   0.0 |  0.57
Other   |            | 0.1351     |            |       |  0.12

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:  224128 ave 224128 max 224128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224128
Ave neighs/atom = 28.016
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36309.254   -36309.254   -36661.983   -36661.983    341.14632    341.14632    161500.33    161500.33    262.86564    262.86564 
    4000   -36329.094   -36329.094   -36669.754   -36669.754    329.47399    329.47399    161531.57    161531.57    -115.7848    -115.7848 
Loop time of 117.082 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.738 ns/day, 32.523 hours/ns, 8.541 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.31     | 116.31     | 116.31     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06473    | 0.06473    | 0.06473    |   0.0 |  0.06
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.67113    | 0.67113    | 0.67113    |   0.0 |  0.57
Other   |            | 0.03511    |            |       |  0.03

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:  224134 ave 224134 max 224134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224134
Ave neighs/atom = 28.0167
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36329.094   -36329.094   -36669.754   -36669.754    329.47399    329.47399    161531.57    161531.57    -115.7848    -115.7848 
    5000   -36312.055   -36312.055   -36663.856   -36663.856    340.24903    340.24903    161639.95    161639.95   -595.45278   -595.45278 
Loop time of 113.631 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.564 hours/ns, 8.800 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.73     | 112.73     | 112.73     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.11
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.68182    | 0.68182    | 0.68182    |   0.0 |  0.60
Other   |            | 0.09771    |            |       |  0.09

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:  224154 ave 224154 max 224154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224154
Ave neighs/atom = 28.0192
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 = 337.008806680367, Press = 164.628708623291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36312.055   -36312.055   -36663.856   -36663.856    340.24903    340.24903    161639.95    161639.95   -595.45278   -595.45278 
    6000   -36321.364   -36321.364   -36665.995   -36665.995    333.31363    333.31363    161422.36    161422.36    674.95285    674.95285 
Loop time of 108.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.798 ns/day, 30.072 hours/ns, 9.237 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.33     | 107.33     | 107.33     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064934   | 0.064934   | 0.064934   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.74566    | 0.74566    | 0.74566    |   0.0 |  0.69
Other   |            | 0.1155     |            |       |  0.11

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:  224136 ave 224136 max 224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 28.017
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 = 333.300025108566, Press = 31.6568721583563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36321.364   -36321.364   -36665.995   -36665.995    333.31363    333.31363    161422.36    161422.36    674.95285    674.95285 
    7000   -36307.886   -36307.886   -36653.437   -36653.437    334.20483    334.20483    161483.81    161483.81    380.88451    380.88451 
Loop time of 123.651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.347 hours/ns, 8.087 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.65     | 122.65     | 122.65     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17394    | 0.17394    | 0.17394    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.75356    | 0.75356    | 0.75356    |   0.0 |  0.61
Other   |            | 0.07432    |            |       |  0.06

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:  224106 ave 224106 max 224106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224106
Ave neighs/atom = 28.0132
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 = 333.323014223017, Press = -6.01731811031529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36307.886   -36307.886   -36653.437   -36653.437    334.20483    334.20483    161483.81    161483.81    380.88451    380.88451 
    8000   -36316.603   -36316.603   -36661.091   -36661.091    333.17595    333.17595     161641.8     161641.8   -738.37275   -738.37275 
Loop time of 125.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.689 ns/day, 34.820 hours/ns, 7.978 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.18     | 124.18     | 124.18     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12403    | 0.12403    | 0.12403    |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.8901     | 0.8901     | 0.8901     |   0.0 |  0.71
Other   |            | 0.1527     |            |       |  0.12

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:  224144 ave 224144 max 224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 28.018
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 = 333.167844773143, Press = 3.70696079238457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36316.603   -36316.603   -36661.091   -36661.091    333.17595    333.17595     161641.8     161641.8   -738.37275   -738.37275 
    9000   -36315.939   -36315.939    -36667.42    -36667.42     339.9395     339.9395    161505.55    161505.55    143.32251    143.32251 
Loop time of 125.212 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.781 hours/ns, 7.986 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    | 124.4      | 124.4      | 124.4      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12394    | 0.12394    | 0.12394    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62936    | 0.62936    | 0.62936    |   0.0 |  0.50
Other   |            | 0.05395    |            |       |  0.04

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:  224102 ave 224102 max 224102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224102
Ave neighs/atom = 28.0128
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 = 333.240394844833, Press = 4.68533814931999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36315.939   -36315.939    -36667.42    -36667.42     339.9395     339.9395    161505.55    161505.55    143.32251    143.32251 
   10000   -36315.577   -36315.577   -36654.872   -36654.872    328.15396    328.15396    161499.74    161499.74    227.73504    227.73504 
Loop time of 121.735 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.815 hours/ns, 8.215 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    | 120.8      | 120.8      | 120.8      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1042     | 0.1042     | 0.1042     |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.7326     | 0.7326     | 0.7326     |   0.0 |  0.60
Other   |            | 0.09478    |            |       |  0.08

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:  224130 ave 224130 max 224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 28.0162
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 = 333.171002504851, Press = 2.14272517500141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36315.577   -36315.577   -36654.872   -36654.872    328.15396    328.15396    161499.74    161499.74    227.73504    227.73504 
   11000   -36319.585   -36319.585   -36664.979   -36664.979     334.0527     334.0527    161547.98    161547.98   -156.18751   -156.18751 
Loop time of 109.689 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.788 ns/day, 30.469 hours/ns, 9.117 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    | 108.65     | 108.65     | 108.65     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093942   | 0.093942   | 0.093942   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.82573    | 0.82573    | 0.82573    |   0.0 |  0.75
Other   |            | 0.1144     |            |       |  0.10

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:  224132 ave 224132 max 224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 28.0165
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 = 333.289222013814, Press = 0.884543186814162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36319.585   -36319.585   -36664.979   -36664.979     334.0527     334.0527    161547.98    161547.98   -156.18751   -156.18751 
   12000   -36309.524   -36309.524   -36657.476   -36657.476     336.5258     336.5258    161555.53    161555.53   -196.63953   -196.63953 
Loop time of 103.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.832 ns/day, 28.840 hours/ns, 9.632 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.94     | 102.94     | 102.94     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12451    | 0.12451    | 0.12451    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.72652    | 0.72652    | 0.72652    |   0.0 |  0.70
Other   |            | 0.035      |            |       |  0.03

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:  224104 ave 224104 max 224104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224104
Ave neighs/atom = 28.013
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 = 333.383690453588, Press = 3.97370050124358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36309.524   -36309.524   -36657.476   -36657.476     336.5258     336.5258    161555.53    161555.53   -196.63953   -196.63953 
   13000   -36319.426   -36319.426    -36662.36    -36662.36    331.67313    331.67313    161340.97    161340.97    982.73189    982.73189 
Loop time of 100.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.856 ns/day, 28.052 hours/ns, 9.902 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.22     | 100.22     | 100.22     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064385   | 0.064385   | 0.064385   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.66619    | 0.66619    | 0.66619    |   0.0 |  0.66
Other   |            | 0.0349     |            |       |  0.03

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:  224134 ave 224134 max 224134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224134
Ave neighs/atom = 28.0167
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 = 333.453856588692, Press = 0.837901520449524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36319.426   -36319.426    -36662.36    -36662.36    331.67313    331.67313    161340.97    161340.97    982.73189    982.73189 
   14000   -36306.324   -36306.324   -36652.753   -36652.753    335.05293    335.05293    161586.28    161586.28    -221.9022    -221.9022 
Loop time of 104.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.824 ns/day, 29.142 hours/ns, 9.532 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.15     | 104.15     | 104.15     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12682    | 0.12682    | 0.12682    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57988    | 0.57988    | 0.57988    |   0.0 |  0.55
Other   |            | 0.05599    |            |       |  0.05

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:  224126 ave 224126 max 224126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224126
Ave neighs/atom = 28.0158
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 = 333.351633015514, Press = -1.58499743301182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36306.324   -36306.324   -36652.753   -36652.753    335.05293    335.05293    161586.28    161586.28    -221.9022    -221.9022 
   15000   -36314.412   -36314.412   -36657.886   -36657.886    332.19551    332.19551     161605.8     161605.8   -459.53556   -459.53556 
Loop time of 98.8991 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.874 ns/day, 27.472 hours/ns, 10.111 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.168     | 98.168     | 98.168     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065197   | 0.065197   | 0.065197   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.59064    | 0.59064    | 0.59064    |   0.0 |  0.60
Other   |            | 0.0755     |            |       |  0.08

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:  224116 ave 224116 max 224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 28.0145
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 = 333.384849873568, Press = 2.23979908180421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36314.412   -36314.412   -36657.886   -36657.886    332.19551    332.19551     161605.8     161605.8   -459.53556   -459.53556 
   16000   -36318.318   -36318.318   -36659.468   -36659.468    329.94748    329.94748    161415.25    161415.25    603.93853    603.93853 
Loop time of 88.3528 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.542 hours/ns, 11.318 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.765     | 87.765     | 87.765     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059113   | 0.059113   | 0.059113   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49237    | 0.49237    | 0.49237    |   0.0 |  0.56
Other   |            | 0.036      |            |       |  0.04

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:  224122 ave 224122 max 224122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224122
Ave neighs/atom = 28.0153
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 = 333.204185969476, Press = 2.29756992007604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36318.318   -36318.318   -36659.468   -36659.468    329.94748    329.94748    161415.25    161415.25    603.93853    603.93853 
   17000   -36315.681   -36315.681   -36662.201   -36662.201    335.14111    335.14111    161507.57    161507.57    103.26733    103.26733 
Loop time of 93.0771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.928 ns/day, 25.855 hours/ns, 10.744 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.359     | 92.359     | 92.359     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12669    | 0.12669    | 0.12669    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.51582    | 0.51582    | 0.51582    |   0.0 |  0.55
Other   |            | 0.07579    |            |       |  0.08

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:  224112 ave 224112 max 224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 28.014
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 = 333.222760976051, Press = 0.462670111721973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36315.681   -36315.681   -36662.201   -36662.201    335.14111    335.14111    161507.57    161507.57    103.26733    103.26733 
   18000   -36312.583   -36312.583   -36661.596   -36661.596    337.55271    337.55271    161542.66    161542.66   -104.73697   -104.73697 
Loop time of 104.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.830 ns/day, 28.899 hours/ns, 9.612 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.26     | 103.26     | 103.26     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044331   | 0.044331   | 0.044331   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67507    | 0.67507    | 0.67507    |   0.0 |  0.65
Other   |            | 0.05463    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4997 ave 4997 max 4997 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:  224142 ave 224142 max 224142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224142
Ave neighs/atom = 28.0177
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 = 333.164914372505, Press = 0.743505512329697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36312.583   -36312.583   -36661.596   -36661.596    337.55271    337.55271    161542.66    161542.66   -104.73697   -104.73697 
   19000   -36322.154   -36322.154   -36664.633   -36664.633    331.23261    331.23261     161516.7     161516.7   -35.275738   -35.275738 
Loop time of 116.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.295 hours/ns, 8.601 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.31     | 115.31     | 115.31     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18516    | 0.18516    | 0.18516    |   0.0 |  0.16
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.68084    | 0.68084    | 0.68084    |   0.0 |  0.59
Other   |            | 0.08417    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4998 ave 4998 max 4998 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:  224144 ave 224144 max 224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 28.018
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 = 333.10449375482, Press = 1.01366616343707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36322.154   -36322.154   -36664.633   -36664.633    331.23261    331.23261     161516.7     161516.7   -35.275738   -35.275738 
   20000   -36317.297   -36317.297   -36659.496   -36659.496    330.96273    330.96273    161458.29    161458.29    468.28574    468.28574 
Loop time of 115.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.054 hours/ns, 8.666 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.39     | 114.39     | 114.39     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12388    | 0.12388    | 0.12388    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.78408    | 0.78408    | 0.78408    |   0.0 |  0.68
Other   |            | 0.09433    |            |       |  0.08

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:  224126 ave 224126 max 224126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224126
Ave neighs/atom = 28.0158
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 = 333.031639413565, Press = 0.752207248218293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36317.297   -36317.297   -36659.496   -36659.496    330.96273    330.96273    161458.29    161458.29    468.28574    468.28574 
   21000   -36320.985   -36320.985   -36662.731   -36662.731     330.5248     330.5248     161575.8     161575.8   -335.04822   -335.04822 
Loop time of 135.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.637 ns/day, 37.672 hours/ns, 7.374 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.63     | 134.63     | 134.63     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.74899    | 0.74899    | 0.74899    |   0.0 |  0.55
Other   |            | 0.134      |            |       |  0.10

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:  224128 ave 224128 max 224128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224128
Ave neighs/atom = 28.016
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 = 333.019524645295, Press = -0.640691135685952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36320.985   -36320.985   -36662.731   -36662.731     330.5248     330.5248     161575.8     161575.8   -335.04822   -335.04822 
   22000     -36311.5     -36311.5   -36655.078   -36655.078    332.29546    332.29546    161652.38    161652.38   -620.36085   -620.36085 
Loop time of 135.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.775 hours/ns, 7.354 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.04     | 135.04     | 135.04     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085369   | 0.085369   | 0.085369   |   0.0 |  0.06
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 0.81103    | 0.81103    | 0.81103    |   0.0 |  0.60
Other   |            | 0.05411    |            |       |  0.04

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:  224112 ave 224112 max 224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 28.014
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 = 332.978282818146, Press = 1.32374827775958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -36311.5     -36311.5   -36655.078   -36655.078    332.29546    332.29546    161652.38    161652.38   -620.36085   -620.36085 
   23000   -36323.335   -36323.335   -36667.737   -36667.737    333.09265    333.09265    161405.14    161405.14    622.65967    622.65967 
Loop time of 136.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.632 ns/day, 37.952 hours/ns, 7.319 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.38     | 135.38     | 135.38     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083468   | 0.083468   | 0.083468   |   0.0 |  0.06
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 1.0934     | 1.0934     | 1.0934     |   0.0 |  0.80
Other   |            | 0.07415    |            |       |  0.05

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:  224106 ave 224106 max 224106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224106
Ave neighs/atom = 28.0132
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 = 332.9428278324, Press = 1.50230144821813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36323.335   -36323.335   -36667.737   -36667.737    333.09265    333.09265    161405.14    161405.14    622.65967    622.65967 
   24000   -36314.525   -36314.525   -36660.336   -36660.336    334.45537    334.45537    161473.83    161473.83    322.81829    322.81829 
Loop time of 126.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.684 ns/day, 35.069 hours/ns, 7.921 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.4      | 125.4      | 125.4      |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.124      | 0.124      | 0.124      |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68511    | 0.68511    | 0.68511    |   0.0 |  0.54
Other   |            | 0.03405    |            |       |  0.03

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:  224114 ave 224114 max 224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 28.0143
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
161524.650501693

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0