# 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 4.909122220426797*${_u_distance}
variable latticeconst_converted equal 4.909122220426797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9091222204268
Lattice spacing in x,y,z = 4.90912 4.90912 4.90912
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00045085 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 118307.297555558    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118307.297555558*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118307.297555558 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7947.8067   -7947.8067   -8120.0157   -8120.0157       333.15       333.15     118307.3     118307.3    1554.7642    1554.7642 
    1000   -7794.3106   -7794.3106   -7959.7472   -7959.7472    320.04833    320.04833    121685.93    121685.93   -107.33065   -107.33065 
Loop time of 7.13422 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.111 ns/day, 1.982 hours/ns, 140.169 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7312     | 6.7312     | 6.7312     |   0.0 | 94.35
Neigh   | 0.061212   | 0.061212   | 0.061212   |   0.0 |  0.86
Comm    | 0.081657   | 0.081657   | 0.081657   |   0.0 |  1.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24023    | 0.24023    | 0.24023    |   0.0 |  3.37
Other   |            | 0.01987    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5683 ave 5683 max 5683 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:  242172 ave 242172 max 242172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 242172
Ave neighs/atom = 60.543
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7794.3106   -7794.3106   -7959.7472   -7959.7472    320.04833    320.04833    121685.93    121685.93   -107.33065   -107.33065 
    2000   -7798.8697   -7798.8697   -7973.1595   -7973.1595    337.17556    337.17556    121477.64    121477.64   -51.283622   -51.283622 
Loop time of 7.44614 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.603 ns/day, 2.068 hours/ns, 134.298 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9789     | 6.9789     | 6.9789     |   0.0 | 93.73
Neigh   | 0.078921   | 0.078921   | 0.078921   |   0.0 |  1.06
Comm    | 0.089831   | 0.089831   | 0.089831   |   0.0 |  1.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.25876    | 0.25876    | 0.25876    |   0.0 |  3.48
Other   |            | 0.03967    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5655 ave 5655 max 5655 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:  241592 ave 241592 max 241592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241592
Ave neighs/atom = 60.398
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7798.8697   -7798.8697   -7973.1595   -7973.1595    337.17556    337.17556    121477.64    121477.64   -51.283622   -51.283622 
    3000   -7804.3655   -7804.3655   -7973.7317   -7973.7317    327.65024    327.65024    121452.37    121452.37    36.354665    36.354665 
Loop time of 7.98206 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.824 ns/day, 2.217 hours/ns, 125.281 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5314     | 7.5314     | 7.5314     |   0.0 | 94.35
Neigh   | 0.081951   | 0.081951   | 0.081951   |   0.0 |  1.03
Comm    | 0.11057    | 0.11057    | 0.11057    |   0.0 |  1.39
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2387     | 0.2387     | 0.2387     |   0.0 |  2.99
Other   |            | 0.01943    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5696 ave 5696 max 5696 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:  241270 ave 241270 max 241270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241270
Ave neighs/atom = 60.3175
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7804.3655   -7804.3655   -7973.7317   -7973.7317    327.65024    327.65024    121452.37    121452.37    36.354665    36.354665 
    4000   -7798.9665   -7798.9665    -7972.638    -7972.638     335.9792     335.9792    121390.55    121390.55    385.55346    385.55346 
Loop time of 7.32658 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.793 ns/day, 2.035 hours/ns, 136.489 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8905     | 6.8905     | 6.8905     |   0.0 | 94.05
Neigh   | 0.05982    | 0.05982    | 0.05982    |   0.0 |  0.82
Comm    | 0.03974    | 0.03974    | 0.03974    |   0.0 |  0.54
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31715    | 0.31715    | 0.31715    |   0.0 |  4.33
Other   |            | 0.01932    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5662 ave 5662 max 5662 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:  241210 ave 241210 max 241210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241210
Ave neighs/atom = 60.3025
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7798.9665   -7798.9665    -7972.638    -7972.638     335.9792     335.9792    121390.55    121390.55    385.55346    385.55346 
    5000   -7801.3151   -7801.3151   -7972.0508   -7972.0508    330.29978    330.29978    121602.82    121602.82   -660.41673   -660.41673 
Loop time of 7.55433 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.437 ns/day, 2.098 hours/ns, 132.374 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2179     | 7.2179     | 7.2179     |   0.0 | 95.55
Neigh   | 0.080408   | 0.080408   | 0.080408   |   0.0 |  1.06
Comm    | 0.039404   | 0.039404   | 0.039404   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19694    | 0.19694    | 0.19694    |   0.0 |  2.61
Other   |            | 0.01965    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5695 ave 5695 max 5695 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:  241464 ave 241464 max 241464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241464
Ave neighs/atom = 60.366
Neighbor list builds = 4
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 = 327.429417246013, Press = -44.7545780408696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7801.3151   -7801.3151   -7972.0508   -7972.0508    330.29978    330.29978    121602.82    121602.82   -660.41673   -660.41673 
    6000   -7802.8984   -7802.8984   -7973.5256   -7973.5256    330.08983    330.08983    121239.22    121239.22    1101.8666    1101.8666 
Loop time of 8.06266 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.716 ns/day, 2.240 hours/ns, 124.029 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.683      | 7.683      | 7.683      |   0.0 | 95.29
Neigh   | 0.078607   | 0.078607   | 0.078607   |   0.0 |  0.97
Comm    | 0.059646   | 0.059646   | 0.059646   |   0.0 |  0.74
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22192    | 0.22192    | 0.22192    |   0.0 |  2.75
Other   |            | 0.01946    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5698 ave 5698 max 5698 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:  241384 ave 241384 max 241384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241384
Ave neighs/atom = 60.346
Neighbor list builds = 4
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 = 332.903898972088, Press = 14.4937746525601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7802.8984   -7802.8984   -7973.5256   -7973.5256    330.08983    330.08983    121239.22    121239.22    1101.8666    1101.8666 
    7000   -7799.2792   -7799.2792   -7969.5096   -7969.5096     329.3222     329.3222    121570.58    121570.58   -348.99526   -348.99526 
Loop time of 7.84423 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.014 ns/day, 2.179 hours/ns, 127.482 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3208     | 7.3208     | 7.3208     |   0.0 | 93.33
Neigh   | 0.07945    | 0.07945    | 0.07945    |   0.0 |  1.01
Comm    | 0.080076   | 0.080076   | 0.080076   |   0.0 |  1.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34407    | 0.34407    | 0.34407    |   0.0 |  4.39
Other   |            | 0.01979    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5655 ave 5655 max 5655 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:  241608 ave 241608 max 241608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241608
Ave neighs/atom = 60.402
Neighbor list builds = 4
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 = 333.163217267299, Press = 2.32411654184769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7799.2792   -7799.2792   -7969.5096   -7969.5096     329.3222     329.3222    121570.58    121570.58   -348.99526   -348.99526 
    8000   -7794.9661   -7794.9661   -7971.6242   -7971.6242    341.75711    341.75711    121472.51    121472.51    109.03636    109.03636 
Loop time of 8.28539 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.428 ns/day, 2.301 hours/ns, 120.694 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8807     | 7.8807     | 7.8807     |   0.0 | 95.12
Neigh   | 0.040352   | 0.040352   | 0.040352   |   0.0 |  0.49
Comm    | 0.059837   | 0.059837   | 0.059837   |   0.0 |  0.72
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26474    | 0.26474    | 0.26474    |   0.0 |  3.20
Other   |            | 0.03975    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5642 ave 5642 max 5642 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:  241572 ave 241572 max 241572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241572
Ave neighs/atom = 60.393
Neighbor list builds = 4
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 = 333.42217647826, Press = -2.46476662611571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7794.9661   -7794.9661   -7971.6242   -7971.6242    341.75711    341.75711    121472.51    121472.51    109.03636    109.03636 
    9000   -7800.7029   -7800.7029    -7973.372    -7973.372    334.03996    334.03996    121586.61    121586.61    -496.9951    -496.9951 
Loop time of 6.82074 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.667 ns/day, 1.895 hours/ns, 146.612 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4511     | 6.4511     | 6.4511     |   0.0 | 94.58
Neigh   | 0.056616   | 0.056616   | 0.056616   |   0.0 |  0.83
Comm    | 0.039413   | 0.039413   | 0.039413   |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2342     | 0.2342     | 0.2342     |   0.0 |  3.43
Other   |            | 0.03939    |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5663 ave 5663 max 5663 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:  241492 ave 241492 max 241492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241492
Ave neighs/atom = 60.373
Neighbor list builds = 4
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 = 333.207136162415, Press = -3.94786286485201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7800.7029   -7800.7029    -7973.372    -7973.372    334.03996    334.03996    121586.61    121586.61    -496.9951    -496.9951 
   10000   -7797.7824   -7797.7824    -7969.352    -7969.352    331.91307    331.91307    121434.16    121434.16    370.90138    370.90138 
Loop time of 8.26293 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.456 ns/day, 2.295 hours/ns, 121.022 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7808     | 7.7808     | 7.7808     |   0.0 | 94.17
Neigh   | 0.058926   | 0.058926   | 0.058926   |   0.0 |  0.71
Comm    | 0.059743   | 0.059743   | 0.059743   |   0.0 |  0.72
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.32373    | 0.32373    | 0.32373    |   0.0 |  3.92
Other   |            | 0.03968    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5640 ave 5640 max 5640 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:  241190 ave 241190 max 241190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241190
Ave neighs/atom = 60.2975
Neighbor list builds = 4
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 = 333.140777218185, Press = 4.36832344752967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7797.7824   -7797.7824    -7969.352    -7969.352    331.91307    331.91307    121434.16    121434.16    370.90138    370.90138 
   11000   -7795.6451   -7795.6451   -7967.4538   -7967.4538    332.37554    332.37554    121479.64    121479.64    328.53499    328.53499 
Loop time of 7.82902 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.036 ns/day, 2.175 hours/ns, 127.730 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3636     | 7.3636     | 7.3636     |   0.0 | 94.06
Neigh   | 0.040946   | 0.040946   | 0.040946   |   0.0 |  0.52
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  1.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30347    | 0.30347    | 0.30347    |   0.0 |  3.88
Other   |            | 0.01998    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5676 ave 5676 max 5676 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:  240958 ave 240958 max 240958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240958
Ave neighs/atom = 60.2395
Neighbor list builds = 4
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 = 333.287571197746, Press = -4.31513517055344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7795.6451   -7795.6451   -7967.4538   -7967.4538    332.37554    332.37554    121479.64    121479.64    328.53499    328.53499 
   12000   -7795.7623   -7795.7623   -7970.4549   -7970.4549    337.95471    337.95471    121568.15    121568.15   -368.79607   -368.79607 
Loop time of 8.06043 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.719 ns/day, 2.239 hours/ns, 124.063 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7424     | 7.7424     | 7.7424     |   0.0 | 96.05
Neigh   | 0.075714   | 0.075714   | 0.075714   |   0.0 |  0.94
Comm    | 0.039693   | 0.039693   | 0.039693   |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1831     | 0.1831     | 0.1831     |   0.0 |  2.27
Other   |            | 0.01953    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5679 ave 5679 max 5679 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:  241620 ave 241620 max 241620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241620
Ave neighs/atom = 60.405
Neighbor list builds = 4
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 = 333.310569217581, Press = 0.62270404562935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7795.7623   -7795.7623   -7970.4549   -7970.4549    337.95471    337.95471    121568.15    121568.15   -368.79607   -368.79607 
   13000   -7804.8026   -7804.8026   -7973.3297   -7973.3297    326.02705    326.02705     121368.5     121368.5    552.76628    552.76628 
Loop time of 6.99328 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.355 ns/day, 1.943 hours/ns, 142.995 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6288     | 6.6288     | 6.6288     |   0.0 | 94.79
Neigh   | 0.059282   | 0.059282   | 0.059282   |   0.0 |  0.85
Comm    | 0.060288   | 0.060288   | 0.060288   |   0.0 |  0.86
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2248     | 0.2248     | 0.2248     |   0.0 |  3.21
Other   |            | 0.02006    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5675 ave 5675 max 5675 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:  240958 ave 240958 max 240958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240958
Ave neighs/atom = 60.2395
Neighbor list builds = 4
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 = 333.526236231983, Press = 2.31835303811623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7804.8026   -7804.8026   -7973.3297   -7973.3297    326.02705    326.02705     121368.5     121368.5    552.76628    552.76628 
   14000   -7793.6233   -7793.6233   -7968.0923   -7968.0923     337.5221     337.5221    121564.43    121564.43   -110.63929   -110.63929 
Loop time of 8.0332 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.755 ns/day, 2.231 hours/ns, 124.483 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5326     | 7.5326     | 7.5326     |   0.0 | 93.77
Neigh   | 0.058716   | 0.058716   | 0.058716   |   0.0 |  0.73
Comm    | 0.09976    | 0.09976    | 0.09976    |   0.0 |  1.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30246    | 0.30246    | 0.30246    |   0.0 |  3.77
Other   |            | 0.03963    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5664 ave 5664 max 5664 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:  241030 ave 241030 max 241030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241030
Ave neighs/atom = 60.2575
Neighbor list builds = 4
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 = 333.484468495462, Press = -1.7972223036663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7793.6233   -7793.6233   -7968.0923   -7968.0923     337.5221     337.5221    121564.43    121564.43   -110.63929   -110.63929 
   15000    -7794.273    -7794.273   -7969.6274   -7969.6274    339.23498    339.23498    121621.67    121621.67   -576.43161   -576.43161 
Loop time of 6.62989 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.032 ns/day, 1.842 hours/ns, 150.832 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2869     | 6.2869     | 6.2869     |   0.0 | 94.83
Neigh   | 0.039749   | 0.039749   | 0.039749   |   0.0 |  0.60
Comm    | 0.059753   | 0.059753   | 0.059753   |   0.0 |  0.90
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22362    | 0.22362    | 0.22362    |   0.0 |  3.37
Other   |            | 0.0198     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5649 ave 5649 max 5649 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:  241428 ave 241428 max 241428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241428
Ave neighs/atom = 60.357
Neighbor list builds = 4
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 = 333.458633584187, Press = 0.582284944807649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7794.273    -7794.273   -7969.6274   -7969.6274    339.23498    339.23498    121621.67    121621.67   -576.43161   -576.43161 
   16000   -7793.9879   -7793.9879   -7971.2639   -7971.2639    342.95251    342.95251    121407.92    121407.92     569.5998     569.5998 
Loop time of 7.35967 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.740 ns/day, 2.044 hours/ns, 135.876 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0175     | 7.0175     | 7.0175     |   0.0 | 95.35
Neigh   | 0.059033   | 0.059033   | 0.059033   |   0.0 |  0.80
Comm    | 0.039577   | 0.039577   | 0.039577   |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22371    | 0.22371    | 0.22371    |   0.0 |  3.04
Other   |            | 0.01983    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5664 ave 5664 max 5664 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:  241126 ave 241126 max 241126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241126
Ave neighs/atom = 60.2815
Neighbor list builds = 4
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 = 333.386305179297, Press = -0.197002826407205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7793.9879   -7793.9879   -7971.2639   -7971.2639    342.95251    342.95251    121407.92    121407.92     569.5998     569.5998 
   17000   -7795.1099   -7795.1099    -7968.085    -7968.085    334.63214    334.63214    121618.43    121618.43   -315.10056   -315.10056 
Loop time of 7.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.828 ns/day, 2.216 hours/ns, 125.329 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5469     | 7.5469     | 7.5469     |   0.0 | 94.59
Neigh   | 0.059507   | 0.059507   | 0.059507   |   0.0 |  0.75
Comm    | 0.039716   | 0.039716   | 0.039716   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29312    | 0.29312    | 0.29312    |   0.0 |  3.67
Other   |            | 0.03968    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5661 ave 5661 max 5661 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:  241320 ave 241320 max 241320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241320
Ave neighs/atom = 60.33
Neighbor list builds = 4
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 = 333.322187288219, Press = -0.240138033177789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7795.1099   -7795.1099    -7968.085    -7968.085    334.63214    334.63214    121618.43    121618.43   -315.10056   -315.10056 
   18000   -7797.7034   -7797.7034    -7972.903    -7972.903    338.93563    338.93563    121464.74    121464.74    127.89969    127.89969 
Loop time of 6.44175 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.413 ns/day, 1.789 hours/ns, 155.237 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0804     | 6.0804     | 6.0804     |   0.0 | 94.39
Neigh   | 0.03804    | 0.03804    | 0.03804    |   0.0 |  0.59
Comm    | 0.040235   | 0.040235   | 0.040235   |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24306    | 0.24306    | 0.24306    |   0.0 |  3.77
Other   |            | 0.03999    |            |       |  0.62

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5703 ave 5703 max 5703 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:  241360 ave 241360 max 241360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241360
Ave neighs/atom = 60.34
Neighbor list builds = 4
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 = 333.414622132666, Press = -0.284402007876815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7797.7034   -7797.7034    -7972.903    -7972.903    338.93563    338.93563    121464.74    121464.74    127.89969    127.89969 
   19000   -7801.3035   -7801.3035   -7974.8655   -7974.8655     335.7675     335.7675    121536.42    121536.42   -584.07792   -584.07792 
Loop time of 6.44696 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.402 ns/day, 1.791 hours/ns, 155.112 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0796     | 6.0796     | 6.0796     |   0.0 | 94.30
Neigh   | 0.061225   | 0.061225   | 0.061225   |   0.0 |  0.95
Comm    | 0.040458   | 0.040458   | 0.040458   |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22539    | 0.22539    | 0.22539    |   0.0 |  3.50
Other   |            | 0.04026    |            |       |  0.62

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5661 ave 5661 max 5661 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:  241720 ave 241720 max 241720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241720
Ave neighs/atom = 60.43
Neighbor list builds = 4
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 = 333.427000122577, Press = 0.610527248830394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7801.3035   -7801.3035   -7974.8655   -7974.8655     335.7675     335.7675    121536.42    121536.42   -584.07792   -584.07792 
   20000   -7798.5021   -7798.5021    -7969.531    -7969.531    330.86694    330.86694    121470.77    121470.77    233.99074    233.99074 
Loop time of 8.30208 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.407 ns/day, 2.306 hours/ns, 120.452 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8376     | 7.8376     | 7.8376     |   0.0 | 94.40
Neigh   | 0.039731   | 0.039731   | 0.039731   |   0.0 |  0.48
Comm    | 0.079767   | 0.079767   | 0.079767   |   0.0 |  0.96
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28516    | 0.28516    | 0.28516    |   0.0 |  3.43
Other   |            | 0.05983    |            |       |  0.72

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5704 ave 5704 max 5704 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:  241486 ave 241486 max 241486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241486
Ave neighs/atom = 60.3715
Neighbor list builds = 4
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 = 333.408294124516, Press = 0.370702737049092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7798.5021   -7798.5021    -7969.531    -7969.531    330.86694    330.86694    121470.77    121470.77    233.99074    233.99074 
   21000   -7798.7474   -7798.7474   -7974.4061   -7974.4061    339.82369    339.82369     121419.2     121419.2    136.15448    136.15448 
Loop time of 8.50327 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.161 ns/day, 2.362 hours/ns, 117.602 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9368     | 7.9368     | 7.9368     |   0.0 | 93.34
Neigh   | 0.057954   | 0.057954   | 0.057954   |   0.0 |  0.68
Comm    | 0.080284   | 0.080284   | 0.080284   |   0.0 |  0.94
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.38691    | 0.38691    | 0.38691    |   0.0 |  4.55
Other   |            | 0.04132    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5640 ave 5640 max 5640 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:  241420 ave 241420 max 241420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241420
Ave neighs/atom = 60.355
Neighbor list builds = 4
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 = 333.363415158287, Press = -1.560687417788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7798.7474   -7798.7474   -7974.4061   -7974.4061    339.82369    339.82369     121419.2     121419.2    136.15448    136.15448 
   22000   -7802.1855   -7802.1855   -7973.6677   -7973.6677    331.74394    331.74394    121594.64    121594.64   -729.73483   -729.73483 
Loop time of 8.04476 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.740 ns/day, 2.235 hours/ns, 124.305 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5719     | 7.5719     | 7.5719     |   0.0 | 94.12
Neigh   | 0.078589   | 0.078589   | 0.078589   |   0.0 |  0.98
Comm    | 0.060074   | 0.060074   | 0.060074   |   0.0 |  0.75
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29438    | 0.29438    | 0.29438    |   0.0 |  3.66
Other   |            | 0.03973    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5685 ave 5685 max 5685 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:  241956 ave 241956 max 241956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241956
Ave neighs/atom = 60.489
Neighbor list builds = 4
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 = 333.32321979731, Press = 1.11136362998011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7802.1855   -7802.1855   -7973.6677   -7973.6677    331.74394    331.74394    121594.64    121594.64   -729.73483   -729.73483 
   23000   -7794.7379   -7794.7379   -7969.3654   -7969.3654     337.8287     337.8287    121404.37    121404.37    531.99756    531.99756 
Loop time of 8.33582 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.365 ns/day, 2.316 hours/ns, 119.964 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    | 7.8453     | 7.8453     | 7.8453     |   0.0 | 94.12
Neigh   | 0.074868   | 0.074868   | 0.074868   |   0.0 |  0.90
Comm    | 0.055533   | 0.055533   | 0.055533   |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34042    | 0.34042    | 0.34042    |   0.0 |  4.08
Other   |            | 0.01962    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5657 ave 5657 max 5657 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:  241932 ave 241932 max 241932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241932
Ave neighs/atom = 60.483
Neighbor list builds = 4
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
121479.592756647

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0