# 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 3.614999085664749*${_u_distance}
variable latticeconst_converted equal 3.614999085664749*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499908566475
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 = 0.030494 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_667696763561_000-files/b'AlCu.adp' Cu
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
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 47241.5975287927    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.5975287927*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.5975287927 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, 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    47241.598    47241.598    3192.3269    3192.3269 
    1000   -13866.504   -13866.504   -14010.251   -14010.251     278.0882     278.0882    47843.006    47843.006    799.70943    799.70943 
Loop time of 50.0632 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.906 hours/ns, 19.975 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.713     | 49.713     | 49.713     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07157    | 0.07157    | 0.07157    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23746    | 0.23746    | 0.23746    |   0.0 |  0.47
Other   |            | 0.04099    |            |       |  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:    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     278.0882     278.0882    47843.006    47843.006    799.70943    799.70943 
    2000   -13879.014   -13879.014   -14017.851   -14017.851    268.59063    268.59063    47864.619    47864.619   -844.90175   -844.90175 
Loop time of 48.4331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.065     | 48.065     | 48.065     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051712   | 0.051712   | 0.051712   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29533    | 0.29533    | 0.29533    |   0.0 |  0.61
Other   |            | 0.02084    |            |       |  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:    397837 ave 397837 max 397837 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397837
Ave neighs/atom = 99.4592
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    268.59063    268.59063    47864.619    47864.619   -844.90175   -844.90175 
    3000   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.403    47863.403    118.50557    118.50557 
Loop time of 42.9322 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.012 ns/day, 11.926 hours/ns, 23.293 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.632     | 42.632     | 42.632     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062598   | 0.062598   | 0.062598   |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.19613    | 0.19613    | 0.19613    |   0.0 |  0.46
Other   |            | 0.04111    |            |       |  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:    397742 ave 397742 max 397742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397742
Ave neighs/atom = 99.4355
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    47863.403    47863.403    118.50557    118.50557 
    4000   -13878.919   -13878.919   -14017.218   -14017.218    267.54921    267.54921    47854.513    47854.513   -434.93062   -434.93062 
Loop time of 43.9383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.205 hours/ns, 22.759 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.669     | 43.669     | 43.669     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052152   | 0.052152   | 0.052152   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19638    | 0.19638    | 0.19638    |   0.0 |  0.45
Other   |            | 0.02114    |            |       |  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:    397578 ave 397578 max 397578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397578
Ave neighs/atom = 99.3945
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    267.54921    267.54921    47854.513    47854.513   -434.93062   -434.93062 
    5000   -13871.638   -13871.638   -14011.157   -14011.157    269.90885    269.90885      47844.7      47844.7    542.60411    542.60411 
Loop time of 40.9716 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.109 ns/day, 11.381 hours/ns, 24.407 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.539     | 40.539     | 40.539     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072136   | 0.072136   | 0.072136   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31892    | 0.31892    | 0.31892    |   0.0 |  0.78
Other   |            | 0.04124    |            |       |  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:    397973 ave 397973 max 397973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397973
Ave neighs/atom = 99.4933
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 = 276.853831684824, Press = 195.795503629762
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   -14011.157   -14011.157    269.90885    269.90885      47844.7      47844.7    542.60411    542.60411 
    6000   -13877.009   -13877.009   -14018.488   -14018.488    273.70034    273.70034    47792.047    47792.047    1309.7873    1309.7873 
Loop time of 43.7987 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.973 ns/day, 12.166 hours/ns, 22.832 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.483     | 43.483     | 43.483     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072141   | 0.072141   | 0.072141   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22224    | 0.22224    | 0.22224    |   0.0 |  0.51
Other   |            | 0.02097    |            |       |  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:    397779 ave 397779 max 397779 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397779
Ave neighs/atom = 99.4447
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 = 273.048569922475, Press = 8.49038402529786
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    273.70034    273.70034    47792.047    47792.047    1309.7873    1309.7873 
    7000    -13873.78    -13873.78   -14016.862   -14016.862    276.80116    276.80116    47844.958    47844.958    13.129086    13.129086 
Loop time of 37.8428 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.283 ns/day, 10.512 hours/ns, 26.425 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.425     | 37.425     | 37.425     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053204   | 0.053204   | 0.053204   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32343    | 0.32343    | 0.32343    |   0.0 |  0.85
Other   |            | 0.04128    |            |       |  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:    398086 ave 398086 max 398086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398086
Ave neighs/atom = 99.5215
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 = 273.383046077323, Press = -33.4950135521228
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    276.80116    276.80116    47844.958    47844.958    13.129086    13.129086 
    8000   -13875.931   -13875.931   -14017.132   -14017.132    273.16415    273.16415    47902.295    47902.295   -1738.8225   -1738.8225 
Loop time of 41.4934 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.082 ns/day, 11.526 hours/ns, 24.100 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.147     | 41.147     | 41.147     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092237   | 0.092237   | 0.092237   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23303    | 0.23303    | 0.23303    |   0.0 |  0.56
Other   |            | 0.02091    |            |       |  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:    397940 ave 397940 max 397940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397940
Ave neighs/atom = 99.485
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 = 272.882368739811, Press = -2.52074412675972
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    273.16415    273.16415    47902.295    47902.295   -1738.8225   -1738.8225 
    9000   -13875.891   -13875.891   -14015.443   -14015.443    269.97376    269.97376    47881.356    47881.356   -1026.9922   -1026.9922 
Loop time of 40.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.130 ns/day, 11.265 hours/ns, 24.658 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.177     | 40.177     | 40.177     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092969   | 0.092969   | 0.092969   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26267    | 0.26267    | 0.26267    |   0.0 |  0.65
Other   |            | 0.02098    |            |       |  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:    397733 ave 397733 max 397733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397733
Ave neighs/atom = 99.4333
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 = 272.960905913632, Press = 7.55646209461156
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   -13875.891   -13875.891   -14015.443   -14015.443    269.97376    269.97376    47881.356    47881.356   -1026.9922   -1026.9922 
   10000   -13873.953   -13873.953   -14015.206   -14015.206    273.26278    273.26278    47823.848    47823.848    775.87844    775.87844 
Loop time of 37.8748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.559     | 37.559     | 37.559     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092194   | 0.092194   | 0.092194   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20297    | 0.20297    | 0.20297    |   0.0 |  0.54
Other   |            | 0.02111    |            |       |  0.06

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:    397697 ave 397697 max 397697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397697
Ave neighs/atom = 99.4243
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 = 272.946302661301, Press = 4.04927510545182
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   -13873.953   -13873.953   -14015.206   -14015.206    273.26278    273.26278    47823.848    47823.848    775.87844    775.87844 
   11000   -13877.742   -13877.742   -14017.869   -14017.869    271.08436    271.08436     47802.34     47802.34    1059.5381    1059.5381 
Loop time of 36.7178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.199 hours/ns, 27.235 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.42      | 36.42      | 36.42      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053646   | 0.053646   | 0.053646   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2227     | 0.2227     | 0.2227     |   0.0 |  0.61
Other   |            | 0.02115    |            |       |  0.06

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:    397954 ave 397954 max 397954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397954
Ave neighs/atom = 99.4885
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 = 272.812614728181, Press = 0.821896654104101
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   -13877.742   -13877.742   -14017.869   -14017.869    271.08436    271.08436     47802.34     47802.34    1059.5381    1059.5381 
   12000     -13876.2     -13876.2   -14018.367   -14018.367    275.03002    275.03002    47834.694    47834.694    176.41895    176.41895 
Loop time of 37.6569 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.460 hours/ns, 26.556 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.361     | 37.361     | 37.361     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052646   | 0.052646   | 0.052646   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22244    | 0.22244    | 0.22244    |   0.0 |  0.59
Other   |            | 0.02109    |            |       |  0.06

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:    398063 ave 398063 max 398063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398063
Ave neighs/atom = 99.5157
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 = 273.00435321343, Press = -4.73083497185244
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     -13876.2     -13876.2   -14018.367   -14018.367    275.03002    275.03002    47834.694    47834.694    176.41895    176.41895 
   13000   -13870.049   -13870.049   -14014.402   -14014.402    279.26048    279.26048    47948.078    47948.078   -2763.7403   -2763.7403 
Loop time of 33.2987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.595 ns/day, 9.250 hours/ns, 30.031 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.013     | 33.013     | 33.013     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062316   | 0.062316   | 0.062316   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20203    | 0.20203    | 0.20203    |   0.0 |  0.61
Other   |            | 0.02111    |            |       |  0.06

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:    397923 ave 397923 max 397923 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397923
Ave neighs/atom = 99.4808
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 = 273.110944596237, Press = -1.52344085368246
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   -13870.049   -13870.049   -14014.402   -14014.402    279.26048    279.26048    47948.078    47948.078   -2763.7403   -2763.7403 
   14000   -13872.169   -13872.169   -14015.589   -14015.589    277.45518    277.45518    47887.161    47887.161   -1063.4517   -1063.4517 
Loop time of 32.8221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.632 ns/day, 9.117 hours/ns, 30.467 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.546     | 32.546     | 32.546     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052783   | 0.052783   | 0.052783   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20248    | 0.20248    | 0.20248    |   0.0 |  0.62
Other   |            | 0.02121    |            |       |  0.06

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:    397440 ave 397440 max 397440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397440
Ave neighs/atom = 99.36
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 = 273.211088245372, Press = 7.11753221323599
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   -13872.169   -13872.169   -14015.589   -14015.589    277.45518    277.45518    47887.161    47887.161   -1063.4517   -1063.4517 
   15000   -13877.597   -13877.597   -14019.612   -14019.612    274.73734    274.73734    47809.064    47809.064     746.0989     746.0989 
Loop time of 46.8418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.012 hours/ns, 21.348 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.476     | 46.476     | 46.476     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055201   | 0.055201   | 0.055201   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24846    | 0.24846    | 0.24846    |   0.0 |  0.53
Other   |            | 0.06225    |            |       |  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:    397657 ave 397657 max 397657 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397657
Ave neighs/atom = 99.4142
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 = 273.03821584529, Press = 1.70668586709146
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   -13877.597   -13877.597   -14019.612   -14019.612    274.73734    274.73734    47809.064    47809.064     746.0989     746.0989 
   16000    -13871.66    -13871.66    -14015.77    -14015.77    278.79041    278.79041    47829.957    47829.957    538.71337    538.71337 
Loop time of 48.4324 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.784 ns/day, 13.453 hours/ns, 20.647 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.084     | 48.084     | 48.084     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11756    | 0.11756    | 0.11756    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18842    | 0.18842    | 0.18842    |   0.0 |  0.39
Other   |            | 0.04212    |            |       |  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:    398120 ave 398120 max 398120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398120
Ave neighs/atom = 99.53
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 = 273.073826683051, Press = -1.38329387401227
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    -13871.66    -13871.66    -14015.77    -14015.77    278.79041    278.79041    47829.957    47829.957    538.71337    538.71337 
   17000     -13870.6     -13870.6   -14013.555   -14013.555    276.55519    276.55519    47889.728    47889.728   -983.27752   -983.27752 
Loop time of 50.1754 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.938 hours/ns, 19.930 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.778     | 49.778     | 49.778     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10628    | 0.10628    | 0.10628    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22759    | 0.22759    | 0.22759    |   0.0 |  0.45
Other   |            | 0.06319    |            |       |  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:    397927 ave 397927 max 397927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397927
Ave neighs/atom = 99.4818
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 = 273.093321478996, Press = -1.59090280399488
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     -13870.6     -13870.6   -14013.555   -14013.555    276.55519    276.55519    47889.728    47889.728   -983.27752   -983.27752 
   18000   -13876.072   -13876.072    -14015.28    -14015.28     269.3076     269.3076    47898.072    47898.072   -1520.7422   -1520.7422 
Loop time of 48.6031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.501 hours/ns, 20.575 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.208     | 48.208     | 48.208     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10437    | 0.10437    | 0.10437    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24863    | 0.24863    | 0.24863    |   0.0 |  0.51
Other   |            | 0.04231    |            |       |  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:    397771 ave 397771 max 397771 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397771
Ave neighs/atom = 99.4428
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 = 273.163400850993, Press = 2.13586304378952
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   -13876.072   -13876.072    -14015.28    -14015.28     269.3076     269.3076    47898.072    47898.072   -1520.7422   -1520.7422 
   19000   -13877.487   -13877.487   -14019.568   -14019.568    274.86486    274.86486     47809.12     47809.12    762.54776    762.54776 
Loop time of 44.2963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.305 hours/ns, 22.575 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.953     | 43.953     | 43.953     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094857   | 0.094857   | 0.094857   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22662    | 0.22662    | 0.22662    |   0.0 |  0.51
Other   |            | 0.02217    |            |       |  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:    397707 ave 397707 max 397707 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397707
Ave neighs/atom = 99.4267
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 = 273.139757703225, Press = 6.41057980980936
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   -13877.487   -13877.487   -14019.568   -14019.568    274.86486    274.86486     47809.12     47809.12    762.54776    762.54776 
   20000   -13869.175   -13869.175   -14012.344   -14012.344    276.97079    276.97079     47802.69     47802.69     1698.243     1698.243 
Loop time of 43.8323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.176 hours/ns, 22.814 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.481     | 43.481     | 43.481     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077315   | 0.077315   | 0.077315   |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25167    | 0.25167    | 0.25167    |   0.0 |  0.57
Other   |            | 0.02197    |            |       |  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:    398122 ave 398122 max 398122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398122
Ave neighs/atom = 99.5305
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 = 273.183470855738, Press = 0.914403494838479
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   -13869.175   -13869.175   -14012.344   -14012.344    276.97079    276.97079     47802.69     47802.69     1698.243     1698.243 
   21000   -13877.161   -13877.161   -14017.232   -14017.232    270.97736    270.97736     47834.62     47834.62    251.47114    251.47114 
Loop time of 42.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.822 hours/ns, 23.497 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.171     | 42.171     | 42.171     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076477   | 0.076477   | 0.076477   |   0.0 |  0.18
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.2691     | 0.2691     | 0.2691     |   0.0 |  0.63
Other   |            | 0.04228    |            |       |  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:    397937 ave 397937 max 397937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397937
Ave neighs/atom = 99.4843
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 = 273.23478940613, Press = -1.84548892190585
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   -13877.161   -13877.161   -14017.232   -14017.232    270.97736    270.97736     47834.62     47834.62    251.47114    251.47114 
   22000    -13873.91    -13873.91   -14015.537   -14015.537    273.98627    273.98627    47896.289    47896.289    -1388.965    -1388.965 
Loop time of 44.5353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.940 ns/day, 12.371 hours/ns, 22.454 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.076     | 44.076     | 44.076     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095313   | 0.095313   | 0.095313   |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.32183    | 0.32183    | 0.32183    |   0.0 |  0.72
Other   |            | 0.04205    |            |       |  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:    398022 ave 398022 max 398022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398022
Ave neighs/atom = 99.5055
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 = 273.226186596819, Press = -0.257642283179593
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    -13873.91    -13873.91   -14015.537   -14015.537    273.98627    273.98627    47896.289    47896.289    -1388.965    -1388.965 
   23000   -13876.737   -13876.737   -14015.898   -14015.898    269.21705    269.21705    47867.367    47867.367   -660.47687   -660.47687 
Loop time of 45.0783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.522 hours/ns, 22.184 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.612     | 44.612     | 44.612     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11595    | 0.11595    | 0.11595    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32804    | 0.32804    | 0.32804    |   0.0 |  0.73
Other   |            | 0.02196    |            |       |  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:    397677 ave 397677 max 397677 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397677
Ave neighs/atom = 99.4193
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 = 273.242682404748, Press = 1.72579551356851
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   -13876.737   -13876.737   -14015.898   -14015.898    269.21705    269.21705    47867.367    47867.367   -660.47687   -660.47687 
   24000   -13870.546   -13870.546   -14013.983   -14013.983    277.48839    277.48839    47826.879    47826.879    816.00777    816.00777 
Loop time of 43.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.094 hours/ns, 22.969 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.212     | 43.212     | 43.212     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097157   | 0.097157   | 0.097157   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20662    | 0.20662    | 0.20662    |   0.0 |  0.47
Other   |            | 0.02185    |            |       |  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:    397842 ave 397842 max 397842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397842
Ave neighs/atom = 99.4605
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 = 273.290099617312, Press = 1.74877118754994
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   -13870.546   -13870.546   -14013.983   -14013.983    277.48839    277.48839    47826.879    47826.879    816.00777    816.00777 
   25000   -13877.468   -13877.468   -14017.087   -14017.087    270.10285    270.10285    47813.757    47813.757    813.16527    813.16527 
Loop time of 43.1364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.982 hours/ns, 23.182 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.751     | 42.751     | 42.751     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074971   | 0.074971   | 0.074971   |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26795    | 0.26795    | 0.26795    |   0.0 |  0.62
Other   |            | 0.04193    |            |       |  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:    397883 ave 397883 max 397883 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397883
Ave neighs/atom = 99.4707
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
47846.5124702635

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0