# 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 3.615000136196613*${_u_distance}
variable latticeconst_converted equal 3.615000136196613*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500013619661
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458956 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6387145441    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*1*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6387145441*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6387145441 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 = 8.15096
  ghost atom cutoff = 8.15096
  binsize = 4.07548, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47241.639    47241.639    3893.5961    3893.5961 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99119    341.99119    47982.959    47982.959    937.52577    937.52577 
Loop time of 44.0258 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.229 hours/ns, 22.714 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.689     | 43.689     | 43.689     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0932     | 0.0932     | 0.0932     |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22161    | 0.22161    | 0.22161    |   0.0 |  0.50
Other   |            | 0.02182    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13800.465   -13800.465   -13977.244   -13977.244    341.99119    341.99119    47982.959    47982.959    937.52577    937.52577 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54258    329.54258    47989.947    47989.947   -630.30882   -630.30882 
Loop time of 46.3658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.863 ns/day, 12.879 hours/ns, 21.568 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.876     | 45.876     | 45.876     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.35265    | 0.35265    | 0.35265    |   0.0 |  0.76
Other   |            | 0.02227    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379715 ave 379715 max 379715 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379715
Ave neighs/atom = 94.9287
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54258    329.54258    47989.947    47989.947   -630.30882   -630.30882 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68936    330.68936    48035.359    48035.359   -824.13998   -824.13998 
Loop time of 46.0737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.875 ns/day, 12.798 hours/ns, 21.704 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.693     | 45.693     | 45.693     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074741   | 0.074741   | 0.074741   |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.24353    | 0.24353    | 0.24353    |   0.0 |  0.53
Other   |            | 0.06211    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379720 ave 379720 max 379720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379720
Ave neighs/atom = 94.93
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68936    330.68936    48035.359    48035.359   -824.13998   -824.13998 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34814    229.34814 
Loop time of 45.6075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.669 hours/ns, 21.926 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.168     | 45.168     | 45.168     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074567   | 0.074567   | 0.074567   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32264    | 0.32264    | 0.32264    |   0.0 |  0.71
Other   |            | 0.04206    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379187 ave 379187 max 379187 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379187
Ave neighs/atom = 94.7968
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34814    229.34814 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92974    337.92974      47957.5      47957.5     1138.701     1138.701 
Loop time of 45.0317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.919 ns/day, 12.509 hours/ns, 22.207 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.712     | 44.712     | 44.712     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074972   | 0.074972   | 0.074972   |   0.0 |  0.17
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.20266    | 0.20266    | 0.20266    |   0.0 |  0.45
Other   |            | 0.04219    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379902 ave 379902 max 379902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379902
Ave neighs/atom = 94.9755
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 = 338.576380022635, Press = -49.3699386254594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92974    337.92974      47957.5      47957.5     1138.701     1138.701 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81142    325.81142    47984.342    47984.342   -46.379911   -46.379911 
Loop time of 48.3947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.785 ns/day, 13.443 hours/ns, 20.663 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.923     | 47.923     | 47.923     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10181    | 0.10181    | 0.10181    |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3275     | 0.3275     | 0.3275     |   0.0 |  0.68
Other   |            | 0.04222    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379980 ave 379980 max 379980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379980
Ave neighs/atom = 94.995
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 = 333.173672479778, Press = 52.9300516709498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81142    325.81142    47984.342    47984.342   -46.379911   -46.379911 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71759    334.71759    48073.517    48073.517   -2447.9228   -2447.9228 
Loop time of 45.0194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.919 ns/day, 12.505 hours/ns, 22.213 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.676     | 44.676     | 44.676     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094728   | 0.094728   | 0.094728   |   0.0 |  0.21
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.20661    | 0.20661    | 0.20661    |   0.0 |  0.46
Other   |            | 0.04175    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379773 ave 379773 max 379773 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379773
Ave neighs/atom = 94.9433
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 = 333.474069391015, Press = -3.36651235428941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71759    334.71759    48073.517    48073.517   -2447.9228   -2447.9228 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29577    338.29577    48014.741    48014.741     -532.675     -532.675 
Loop time of 38.4736 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.246 ns/day, 10.687 hours/ns, 25.992 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.019     | 38.019     | 38.019     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072257   | 0.072257   | 0.072257   |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3409     | 0.3409     | 0.3409     |   0.0 |  0.89
Other   |            | 0.04191    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379082 ave 379082 max 379082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379082
Ave neighs/atom = 94.7705
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 = 333.195824895, Press = -13.614500475248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29577    338.29577    48014.741    48014.741     -532.675     -532.675 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65976    330.65976    47926.521    47926.521    1515.0784    1515.0784 
Loop time of 41.6987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.292     | 41.292     | 41.292     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1368     | 0.1368     | 0.1368     |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24755    | 0.24755    | 0.24755    |   0.0 |  0.59
Other   |            | 0.02198    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379556 ave 379556 max 379556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379556
Ave neighs/atom = 94.889
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 = 333.319316906364, Press = -3.23280630066882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65976    330.65976    47926.521    47926.521    1515.0784    1515.0784 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20117    338.20117    47973.017    47973.017    1018.1085    1018.1085 
Loop time of 43.4726 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.076 hours/ns, 23.003 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.11      | 43.11      | 43.11      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073898   | 0.073898   | 0.073898   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26681    | 0.26681    | 0.26681    |   0.0 |  0.61
Other   |            | 0.02198    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    380299 ave 380299 max 380299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380299
Ave neighs/atom = 95.0747
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 = 333.590361717157, Press = 4.99419101521199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20117    338.20117    47973.017    47973.017    1018.1085    1018.1085 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42292    331.42292    48011.656    48011.656   -703.93529   -703.93529 
Loop time of 43.1634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.990 hours/ns, 23.168 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.881     | 42.881     | 42.881     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05393    | 0.05393    | 0.05393    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20678    | 0.20678    | 0.20678    |   0.0 |  0.48
Other   |            | 0.02187    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379822 ave 379822 max 379822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379822
Ave neighs/atom = 94.9555
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 = 333.684760104435, Press = 3.32244379774489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42292    331.42292    48011.656    48011.656   -703.93529   -703.93529 
   12000   -13812.759   -13812.759   -13986.508   -13986.508    336.12903    336.12903    48021.816    48021.816    -1334.789    -1334.789 
Loop time of 51.1166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.690 ns/day, 14.199 hours/ns, 19.563 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.737     | 50.737     | 50.737     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073509   | 0.073509   | 0.073509   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28468    | 0.28468    | 0.28468    |   0.0 |  0.56
Other   |            | 0.02166    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379431 ave 379431 max 379431 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379431
Ave neighs/atom = 94.8577
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 = 333.774403055811, Press = -5.3739184689374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13812.759   -13812.759   -13986.508   -13986.508    336.12903    336.12903    48021.816    48021.816    -1334.789    -1334.789 
   13000   -13814.731   -13814.731   -13986.481   -13986.481    332.26191    332.26191    47923.001    47923.001    1540.2527    1540.2527 
Loop time of 50.6112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.059 hours/ns, 19.758 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.239     | 50.239     | 50.239     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053933   | 0.053933   | 0.053933   |   0.0 |  0.11
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.29611    | 0.29611    | 0.29611    |   0.0 |  0.59
Other   |            | 0.0217     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379403 ave 379403 max 379403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379403
Ave neighs/atom = 94.8508
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 = 333.683109040246, Press = -7.45275659982769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13814.731   -13814.731   -13986.481   -13986.481    332.26191    332.26191    47923.001    47923.001    1540.2527    1540.2527 
   14000   -13810.441   -13810.441   -13984.006   -13984.006    335.77471    335.77471    47929.108    47929.108    1657.5932    1657.5932 
Loop time of 47.5545 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.113     | 47.113     | 47.113     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094051   | 0.094051   | 0.094051   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28583    | 0.28583    | 0.28583    |   0.0 |  0.60
Other   |            | 0.06168    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    380399 ave 380399 max 380399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380399
Ave neighs/atom = 95.0998
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 = 333.609836034229, Press = 5.57292287022499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13810.441   -13810.441   -13984.006   -13984.006    335.77471    335.77471    47929.108    47929.108    1657.5932    1657.5932 
   15000   -13810.488   -13810.488   -13985.665   -13985.665    338.89188    338.89188    48003.616    48003.616   -689.82719   -689.82719 
Loop time of 50.5824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.708 ns/day, 14.051 hours/ns, 19.770 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.163     | 50.163     | 50.163     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093342   | 0.093342   | 0.093342   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28382    | 0.28382    | 0.28382    |   0.0 |  0.56
Other   |            | 0.0418     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    380084 ave 380084 max 380084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380084
Ave neighs/atom = 95.021
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 = 333.483534821615, Press = 2.67818743729575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13810.488   -13810.488   -13985.665   -13985.665    338.89188    338.89188    48003.616    48003.616   -689.82719   -689.82719 
   16000   -13809.643   -13809.643   -13982.058   -13982.058     333.5473     333.5473    48012.778    48012.778   -604.16473   -604.16473 
Loop time of 52.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.646 ns/day, 14.583 hours/ns, 19.048 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.077     | 52.077     | 52.077     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073869   | 0.073869   | 0.073869   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30616    | 0.30616    | 0.30616    |   0.0 |  0.58
Other   |            | 0.04184    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379560 ave 379560 max 379560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379560
Ave neighs/atom = 94.89
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 = 333.291155571974, Press = 1.14950639590753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13809.643   -13809.643   -13982.058   -13982.058     333.5473     333.5473    48012.778    48012.778   -604.16473   -604.16473 
   17000   -13816.781   -13816.781    -13985.15    -13985.15    325.71951    325.71951    47985.206    47985.206   -255.12141   -255.12141 
Loop time of 49.6086 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.742 ns/day, 13.780 hours/ns, 20.158 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    | 48.993     | 48.993     | 48.993     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26424    | 0.26424    | 0.26424    |   0.0 |  0.53
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.28929    | 0.28929    | 0.28929    |   0.0 |  0.58
Other   |            | 0.06175    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379349 ave 379349 max 379349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379349
Ave neighs/atom = 94.8372
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 = 333.250800639745, Press = -1.35246963889001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13816.781   -13816.781    -13985.15    -13985.15    325.71951    325.71951    47985.206    47985.206   -255.12141   -255.12141 
   18000   -13810.428   -13810.428   -13982.416   -13982.416    332.72176    332.72176    47968.641    47968.641    602.57358    602.57358 
Loop time of 48.3418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.787 ns/day, 13.428 hours/ns, 20.686 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.901     | 47.901     | 47.901     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28548    | 0.28548    | 0.28548    |   0.0 |  0.59
Other   |            | 0.04182    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379857 ave 379857 max 379857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379857
Ave neighs/atom = 94.9643
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 = 333.122687973523, Press = -3.96512201539874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13810.428   -13810.428   -13982.416   -13982.416    332.72176    332.72176    47968.641    47968.641    602.57358    602.57358 
   19000   -13811.926   -13811.926   -13984.265   -13984.265    333.40118    333.40118    47898.388    47898.388    2469.4356    2469.4356 
Loop time of 51.0331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.176 hours/ns, 19.595 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.572     | 50.572     | 50.572     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072975   | 0.072975   | 0.072975   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34583    | 0.34583    | 0.34583    |   0.0 |  0.68
Other   |            | 0.04184    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379852 ave 379852 max 379852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379852
Ave neighs/atom = 94.963
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 = 333.145912949134, Press = 1.37756579120087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13811.926   -13811.926   -13984.265   -13984.265    333.40118    333.40118    47898.388    47898.388    2469.4356    2469.4356 
   20000   -13812.008   -13812.008   -13984.359   -13984.359    333.42542    333.42542    47986.655    47986.655   -50.464013   -50.464013 
Loop time of 48.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.584 hours/ns, 20.449 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.43      | 48.43      | 48.43      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084494   | 0.084494   | 0.084494   |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.34495    | 0.34495    | 0.34495    |   0.0 |  0.71
Other   |            | 0.04171    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    380645 ave 380645 max 380645 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380645
Ave neighs/atom = 95.1612
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 = 333.125146125985, Press = 3.00509513571885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13812.008   -13812.008   -13984.359   -13984.359    333.42542    333.42542    47986.655    47986.655   -50.464013   -50.464013 
   21000   -13816.499   -13816.499   -13987.363   -13987.363    330.54836    330.54836    48010.309    48010.309   -1137.3378   -1137.3378 
Loop time of 49.0527 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.626 hours/ns, 20.386 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.693     | 48.693     | 48.693     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073269   | 0.073269   | 0.073269   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24515    | 0.24515    | 0.24515    |   0.0 |  0.50
Other   |            | 0.04158    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379656 ave 379656 max 379656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379656
Ave neighs/atom = 94.914
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 = 333.17256080057, Press = -0.806292407654198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13816.499   -13816.499   -13987.363   -13987.363    330.54836    330.54836    48010.309    48010.309   -1137.3378   -1137.3378 
   22000   -13805.794   -13805.794   -13982.101   -13982.101     341.0778     341.0778    47967.611    47967.611    746.14342    746.14342 
Loop time of 45.4094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.903 ns/day, 12.614 hours/ns, 22.022 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.028     | 45.028     | 45.028     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093237   | 0.093237   | 0.093237   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26691    | 0.26691    | 0.26691    |   0.0 |  0.59
Other   |            | 0.02165    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379671 ave 379671 max 379671 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379671
Ave neighs/atom = 94.9177
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 = 333.133420251748, Press = -3.37825966744603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13805.794   -13805.794   -13982.101   -13982.101     341.0778     341.0778    47967.611    47967.611    746.14342    746.14342 
   23000   -13808.135   -13808.135   -13983.125   -13983.125     338.5302     338.5302     47927.07     47927.07    1858.9684    1858.9684 
Loop time of 45.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.659 hours/ns, 21.942 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.196     | 45.196     | 45.196     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07294    | 0.07294    | 0.07294    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26361    | 0.26361    | 0.26361    |   0.0 |  0.58
Other   |            | 0.04142    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379958 ave 379958 max 379958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379958
Ave neighs/atom = 94.9895
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 = 333.173145162217, Press = 0.811936889652145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13808.135   -13808.135   -13983.125   -13983.125     338.5302     338.5302     47927.07     47927.07    1858.9684    1858.9684 
   24000    -13811.63    -13811.63   -13986.024   -13986.024    337.37713    337.37713    47991.548    47991.548   -332.72673   -332.72673 
Loop time of 45.2152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.560 hours/ns, 22.116 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.876     | 44.876     | 44.876     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073106   | 0.073106   | 0.073106   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24491    | 0.24491    | 0.24491    |   0.0 |  0.54
Other   |            | 0.02155    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    380279 ave 380279 max 380279 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380279
Ave neighs/atom = 95.0697
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 = 333.155929908187, Press = 2.64499567245752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13811.63    -13811.63   -13986.024   -13986.024    337.37713    337.37713    47991.548    47991.548   -332.72673   -332.72673 
   25000   -13806.896   -13806.896   -13982.473   -13982.473      339.665      339.665    48025.731    48025.731    -968.5032    -968.5032 
Loop time of 41.1108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.102 ns/day, 11.420 hours/ns, 24.324 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.754     | 40.754     | 40.754     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072443   | 0.072443   | 0.072443   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26282    | 0.26282    | 0.26282    |   0.0 |  0.64
Other   |            | 0.02144    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    379748 ave 379748 max 379748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379748
Ave neighs/atom = 94.937
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
47986.1300368851

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0