# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47241.639    47241.639    3192.3646    3192.3646 
    1000   -13866.504   -13866.504   -14010.251   -14010.251    278.08774    278.08774    47843.007    47843.007    799.75397    799.75397 
Loop time of 44.3835 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.982     | 43.982     | 43.982     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054579   | 0.054579   | 0.054579   |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30499    | 0.30499    | 0.30499    |   0.0 |  0.69
Other   |            | 0.04215    |            |       |  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:    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   -13866.504   -13866.504   -14010.251   -14010.251    278.08774    278.08774    47843.007    47843.007    799.75397    799.75397 
    2000   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98669   -844.98669 
Loop time of 49.0182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.616 hours/ns, 20.401 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.598     | 48.598     | 48.598     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095021   | 0.095021   | 0.095021   |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3029     | 0.3029     | 0.3029     |   0.0 |  0.62
Other   |            | 0.02224    |            |       |  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:    381441 ave 381441 max 381441 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381441
Ave neighs/atom = 95.3602
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   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98669   -844.98669 
    3000   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29577    118.29577 
Loop time of 46.5627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.856 ns/day, 12.934 hours/ns, 21.476 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.223     | 46.223     | 46.223     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075028   | 0.075028   | 0.075028   |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2425     | 0.2425     | 0.2425     |   0.0 |  0.52
Other   |            | 0.02195    |            |       |  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:    381397 ave 381397 max 381397 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381397
Ave neighs/atom = 95.3492
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   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29577    118.29577 
    4000   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94353   -434.94353 
Loop time of 43.9372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.595     | 43.595     | 43.595     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075473   | 0.075473   | 0.075473   |   0.0 |  0.17
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.24345    | 0.24345    | 0.24345    |   0.0 |  0.55
Other   |            | 0.0234     |            |       |  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:    381148 ave 381148 max 381148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381148
Ave neighs/atom = 95.287
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   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94353   -434.94353 
    5000   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691     542.9335     542.9335 
Loop time of 45.0548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.918 ns/day, 12.515 hours/ns, 22.195 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    | 44.614     | 44.614     | 44.614     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094662   | 0.094662   | 0.094662   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28422    | 0.28422    | 0.28422    |   0.0 |  0.63
Other   |            | 0.06195    |            |       |  0.14

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:    381614 ave 381614 max 381614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381614
Ave neighs/atom = 95.4035
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 = 276.853714604578, Press = 195.806374180466
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   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691     542.9335     542.9335 
    6000   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8494    1309.8494 
Loop time of 41.8133 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.066 ns/day, 11.615 hours/ns, 23.916 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.43      | 41.43      | 41.43      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094825   | 0.094825   | 0.094825   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24698    | 0.24698    | 0.24698    |   0.0 |  0.59
Other   |            | 0.04178    |            |       |  0.10

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:    381511 ave 381511 max 381511 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381511
Ave neighs/atom = 95.3778
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 = 273.04857031911, Press = 8.47908910210538
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   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8494    1309.8494 
    7000    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.457373    12.457373 
Loop time of 44.4514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.348 hours/ns, 22.497 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.956     | 43.956     | 43.956     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085369   | 0.085369   | 0.085369   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36789    | 0.36789    | 0.36789    |   0.0 |  0.83
Other   |            | 0.04226    |            |       |  0.10

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:    382248 ave 382248 max 382248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382248
Ave neighs/atom = 95.562
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 = 273.383049255457, Press = -33.4963358683318
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    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.457373    12.457373 
    8000   -13875.931   -13875.931   -14017.132   -14017.132      273.164      273.164    47902.294    47902.294    -1738.725    -1738.725 
Loop time of 44.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.204     | 44.204     | 44.204     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13478    | 0.13478    | 0.13478    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34687    | 0.34687    | 0.34687    |   0.0 |  0.78
Other   |            | 0.02179    |            |       |  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:    381520 ave 381520 max 381520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381520
Ave neighs/atom = 95.38
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 = 272.882354407351, Press = -2.51860492488658
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   -13875.931   -13875.931   -14017.132   -14017.132      273.164      273.164    47902.294    47902.294    -1738.725    -1738.725 
    9000   -13875.892   -13875.892   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8228   -1026.8228 
Loop time of 41.5137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.081 ns/day, 11.532 hours/ns, 24.088 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.201     | 41.201     | 41.201     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092688   | 0.092688   | 0.092688   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19834    | 0.19834    | 0.19834    |   0.0 |  0.48
Other   |            | 0.02167    |            |       |  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:    381181 ave 381181 max 381181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381181
Ave neighs/atom = 95.2952
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 = 272.960824162156, Press = 7.55581948821814
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   -13875.892   -13875.892   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8228   -1026.8228 
   10000   -13873.962   -13873.962   -14015.211   -14015.211    273.25561    273.25561    47823.818    47823.818    776.19985    776.19985 
Loop time of 39.4712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.189 ns/day, 10.964 hours/ns, 25.335 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.188     | 39.188     | 39.188     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074845   | 0.074845   | 0.074845   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16987    | 0.16987    | 0.16987    |   0.0 |  0.43
Other   |            | 0.03805    |            |       |  0.10

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:    381246 ave 381246 max 381246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381246
Ave neighs/atom = 95.3115
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 = 272.945797232109, Press = 4.04803510082492
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   -13873.962   -13873.962   -14015.211   -14015.211    273.25561    273.25561    47823.818    47823.818    776.19985    776.19985 
   11000    -13877.76    -13877.76   -14017.875   -14017.875    271.06206    271.06206    47802.373    47802.373    1057.6615    1057.6615 
Loop time of 43.7438 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.975 ns/day, 12.151 hours/ns, 22.860 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.3       | 43.3       | 43.3       |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13479    | 0.13479    | 0.13479    |   0.0 |  0.31
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.28691    | 0.28691    | 0.28691    |   0.0 |  0.66
Other   |            | 0.02212    |            |       |  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:    381884 ave 381884 max 381884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381884
Ave neighs/atom = 95.471
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 = 272.811427779484, Press = 0.815140885635599
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    -13877.76    -13877.76   -14017.875   -14017.875    271.06206    271.06206    47802.373    47802.373    1057.6615    1057.6615 
   12000   -13876.402   -13876.402   -14018.507   -14018.507    274.91192    274.91192    47830.203    47830.203    292.24569    292.24569 
Loop time of 51.8215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.276     | 51.276     | 51.276     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094485   | 0.094485   | 0.094485   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38891    | 0.38891    | 0.38891    |   0.0 |  0.75
Other   |            | 0.062      |            |       |  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:    382184 ave 382184 max 382184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382184
Ave neighs/atom = 95.546
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 = 272.986009953866, Press = -4.11087363806725
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   -13876.402   -13876.402   -14018.507   -14018.507    274.91192    274.91192    47830.203    47830.203    292.24569    292.24569 
   13000   -13871.563   -13871.563   -14015.265   -14015.265    278.00002    278.00002     47943.66     47943.66   -2738.3247   -2738.3247 
Loop time of 45.5596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.655 hours/ns, 21.949 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.137     | 45.137     | 45.137     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093302   | 0.093302   | 0.093302   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28503    | 0.28503    | 0.28503    |   0.0 |  0.63
Other   |            | 0.04395    |            |       |  0.10

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:    381774 ave 381774 max 381774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381774
Ave neighs/atom = 95.4435
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 = 273.08658623166, Press = -2.28108664815414
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   -13871.563   -13871.563   -14015.265   -14015.265    278.00002    278.00002     47943.66     47943.66   -2738.3247   -2738.3247 
   14000   -13875.529   -13875.529   -14017.449   -14017.449    274.55412    274.55412     47881.64     47881.64   -1128.6074   -1128.6074 
Loop time of 49.2365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.755 ns/day, 13.677 hours/ns, 20.310 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.836     | 48.836     | 48.836     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11364    | 0.11364    | 0.11364    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22506    | 0.22506    | 0.22506    |   0.0 |  0.46
Other   |            | 0.0617     |            |       |  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:    380558 ave 380558 max 380558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380558
Ave neighs/atom = 95.1395
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 = 273.254513515596, Press = 7.31578067178423
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   -13875.529   -13875.529   -14017.449   -14017.449    274.55412    274.55412     47881.64     47881.64   -1128.6074   -1128.6074 
   15000   -13872.056   -13872.056   -14016.899   -14016.899     280.2084     280.2084    47823.092    47823.092    681.52178    681.52178 
Loop time of 51.8597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.666 ns/day, 14.405 hours/ns, 19.283 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.459     | 51.459     | 51.459     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073978   | 0.073978   | 0.073978   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28533    | 0.28533    | 0.28533    |   0.0 |  0.55
Other   |            | 0.04161    |            |       |  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:    381307 ave 381307 max 381307 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381307
Ave neighs/atom = 95.3268
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 = 273.277600851537, Press = 1.871033614229
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   -13872.056   -13872.056   -14016.899   -14016.899     280.2084     280.2084    47823.092    47823.092    681.52178    681.52178 
   16000   -13876.348   -13876.348   -14018.335   -14018.335    274.68281    274.68281    47819.303    47819.303    541.43037    541.43037 
Loop time of 50.7592 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.100 hours/ns, 19.701 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.421     | 50.421     | 50.421     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053681   | 0.053681   | 0.053681   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26299    | 0.26299    | 0.26299    |   0.0 |  0.52
Other   |            | 0.0216     |            |       |  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:    381811 ave 381811 max 381811 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381811
Ave neighs/atom = 95.4527
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 = 273.272501692825, Press = -1.07274199920839
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   -13876.348   -13876.348   -14018.335   -14018.335    274.68281    274.68281    47819.303    47819.303    541.43037    541.43037 
   17000   -13872.895   -13872.895   -14014.763   -14014.763    274.45337    274.45337    47886.546    47886.546   -1039.1822   -1039.1822 
Loop time of 51.7817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.669 ns/day, 14.384 hours/ns, 19.312 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    | 51.382     | 51.382     | 51.382     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094429   | 0.094429   | 0.094429   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  0.51
Other   |            | 0.04173    |            |       |  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:    381851 ave 381851 max 381851 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381851
Ave neighs/atom = 95.4627
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 = 273.272986171227, Press = -1.6138561695854
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   -13872.895   -13872.895   -14014.763   -14014.763    274.45337    274.45337    47886.546    47886.546   -1039.1822   -1039.1822 
   18000   -13879.206   -13879.206   -14017.009   -14017.009    266.58963    266.58963    47878.014    47878.014   -1141.5843   -1141.5843 
Loop time of 48.0962 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.796 ns/day, 13.360 hours/ns, 20.792 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    | 47.682     | 47.682     | 47.682     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093645   | 0.093645   | 0.093645   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28547    | 0.28547    | 0.28547    |   0.0 |  0.59
Other   |            | 0.0355     |            |       |  0.07

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:    381120 ave 381120 max 381120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381120
Ave neighs/atom = 95.28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.234268936562, Press = 2.4003607202858
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   -13879.206   -13879.206   -14017.009   -14017.009    266.58963    266.58963    47878.014    47878.014   -1141.5843   -1141.5843 
   19000   -13873.055   -13873.055   -14017.308   -14017.308    279.06731    279.06731    47797.453    47797.453    1384.9844    1384.9844 
Loop time of 50.5552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.709 ns/day, 14.043 hours/ns, 19.780 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.196     | 50.196     | 50.196     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11348    | 0.11348    | 0.11348    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20408    | 0.20408    | 0.20408    |   0.0 |  0.40
Other   |            | 0.04159    |            |       |  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:    381294 ave 381294 max 381294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381294
Ave neighs/atom = 95.3235
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 = 273.215956806077, Press = 5.75862014049191
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   -13873.055   -13873.055   -14017.308   -14017.308    279.06731    279.06731    47797.453    47797.453    1384.9844    1384.9844 
   20000   -13873.819   -13873.819   -14015.036   -14015.036    273.19379    273.19379    47783.781    47783.781    1926.3942    1926.3942 
Loop time of 51.9605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.663 ns/day, 14.433 hours/ns, 19.245 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.458     | 51.458     | 51.458     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13378    | 0.13378    | 0.13378    |   0.0 |  0.26
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30647    | 0.30647    | 0.30647    |   0.0 |  0.59
Other   |            | 0.06216    |            |       |  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:    382032 ave 382032 max 382032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382032
Ave neighs/atom = 95.508
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 = 273.370490871551, Press = -0.0554377433234655
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   -13873.819   -13873.819   -14015.036   -14015.036    273.19379    273.19379    47783.781    47783.781    1926.3942    1926.3942 
   21000    -13872.26    -13872.26   -14014.651   -14014.651    275.46439    275.46439    47856.523    47856.523   -79.991336   -79.991336 
Loop time of 47.0212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.061 hours/ns, 21.267 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    | 46.59      | 46.59      | 46.59      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11397    | 0.11397    | 0.11397    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29565    | 0.29565    | 0.29565    |   0.0 |  0.63
Other   |            | 0.0218     |            |       |  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:    382206 ave 382206 max 382206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382206
Ave neighs/atom = 95.5515
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 = 273.372782409017, Press = -2.27670743437996
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    -13872.26    -13872.26   -14014.651   -14014.651    275.46439    275.46439    47856.523    47856.523   -79.991336   -79.991336 
   22000   -13876.594   -13876.594   -14017.369   -14017.369    272.33973    272.33973    47900.233    47900.233   -1710.0429   -1710.0429 
Loop time of 45.7824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.887 ns/day, 12.717 hours/ns, 21.842 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.232     | 45.232     | 45.232     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37482    | 0.37482    | 0.37482    |   0.0 |  0.82
Other   |            | 0.04189    |            |       |  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:    381486 ave 381486 max 381486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381486
Ave neighs/atom = 95.3715
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47846.3350890728

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0