# 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 = 0.000488997 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.639    47241.639    2958.6208    2958.6208 
    1000    -13888.33    -13888.33   -14021.762   -14021.762     258.1327     258.1327    47728.752    47728.752    2721.8478    2721.8478 
Loop time of 43.7262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.976 ns/day, 12.146 hours/ns, 22.870 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.385     | 43.385     | 43.385     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053114   | 0.053114   | 0.053114   |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26362    | 0.26362    | 0.26362    |   0.0 |  0.60
Other   |            | 0.02448    |            |       |  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:    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    -13888.33    -13888.33   -14021.762   -14021.762     258.1327     258.1327    47728.752    47728.752    2721.8478    2721.8478 
    2000   -13899.543   -13899.543   -14028.153   -14028.153    248.80594    248.80594     47778.44     47778.44    385.81102    385.81102 
Loop time of 44.9811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.921 ns/day, 12.495 hours/ns, 22.232 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.574     | 44.574     | 44.574     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073866   | 0.073866   | 0.073866   |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3109     | 0.3109     | 0.3109     |   0.0 |  0.69
Other   |            | 0.02219    |            |       |  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:    382850 ave 382850 max 382850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382850
Ave neighs/atom = 95.7125
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   -13899.543   -13899.543   -14028.153   -14028.153    248.80594    248.80594     47778.44     47778.44    385.81102    385.81102 
    3000   -13892.853   -13892.853   -14020.833   -14020.833     247.5859     247.5859    47770.676    47770.676    1424.4701    1424.4701 
Loop time of 44.1134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 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    | 43.715     | 43.715     | 43.715     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094455   | 0.094455   | 0.094455   |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28122    | 0.28122    | 0.28122    |   0.0 |  0.64
Other   |            | 0.0222     |            |       |  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:    382445 ave 382445 max 382445 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382445
Ave neighs/atom = 95.6112
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   -13892.853   -13892.853   -14020.833   -14020.833     247.5859     247.5859    47770.676    47770.676    1424.4701    1424.4701 
    4000   -13899.427   -13899.427   -14027.879   -14027.879    248.49967    248.49967    47773.777    47773.777    602.68494    602.68494 
Loop time of 45.2337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.910 ns/day, 12.565 hours/ns, 22.107 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    | 44.933     | 44.933     | 44.933     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07526    | 0.07526    | 0.07526    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.20343    | 0.20343    | 0.20343    |   0.0 |  0.45
Other   |            | 0.02243    |            |       |  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:    382282 ave 382282 max 382282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382282
Ave neighs/atom = 95.5705
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   -13899.427   -13899.427   -14027.879   -14027.879    248.49967    248.49967    47773.777    47773.777    602.68494    602.68494 
    5000   -13893.042   -13893.042   -14023.586   -14023.586    252.54658    252.54658    47787.271    47787.271    718.19158    718.19158 
Loop time of 49.3161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.982     | 48.982     | 48.982     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074008   | 0.074008   | 0.074008   |   0.0 |  0.15
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23828    | 0.23828    | 0.23828    |   0.0 |  0.48
Other   |            | 0.0221     |            |       |  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:    382725 ave 382725 max 382725 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382725
Ave neighs/atom = 95.6813
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 = 255.882213746769, Press = -436.83866912373
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   -13893.042   -13893.042   -14023.586   -14023.586    252.54658    252.54658    47787.271    47787.271    718.19158    718.19158 
    6000   -13897.844   -13897.844    -14029.21    -14029.21    254.13567    254.13567    47770.807    47770.807    612.05682    612.05682 
Loop time of 47.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.828 ns/day, 13.129 hours/ns, 21.158 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.85      | 46.85      | 46.85      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05484    | 0.05484    | 0.05484    |   0.0 |  0.12
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31575    | 0.31575    | 0.31575    |   0.0 |  0.67
Other   |            | 0.04214    |            |       |  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:    382416 ave 382416 max 382416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382416
Ave neighs/atom = 95.604
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 = 253.010314746857, Press = -40.2792081795344
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   -13897.844   -13897.844    -14029.21    -14029.21    254.13567    254.13567    47770.807    47770.807    612.05682    612.05682 
    7000   -13894.882   -13894.882    -14027.44    -14027.44    256.44109    256.44109    47757.874    47757.874    1267.1979    1267.1979 
Loop time of 45.2477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.909 ns/day, 12.569 hours/ns, 22.101 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.844     | 44.844     | 44.844     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11428    | 0.11428    | 0.11428    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24703    | 0.24703    | 0.24703    |   0.0 |  0.55
Other   |            | 0.04238    |            |       |  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:    382637 ave 382637 max 382637 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382637
Ave neighs/atom = 95.6593
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 = 253.358887404011, Press = -29.7186571140713
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   -13894.882   -13894.882    -14027.44    -14027.44    256.44109    256.44109    47757.874    47757.874    1267.1979    1267.1979 
    8000   -13895.834   -13895.834   -14028.562   -14028.562    256.77176    256.77176    47747.721    47747.721    1426.8533    1426.8533 
Loop time of 42.5088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.033 ns/day, 11.808 hours/ns, 23.525 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.204     | 42.204     | 42.204     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054531   | 0.054531   | 0.054531   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22796    | 0.22796    | 0.22796    |   0.0 |  0.54
Other   |            | 0.02216    |            |       |  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:    382713 ave 382713 max 382713 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382713
Ave neighs/atom = 95.6783
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 = 252.975516009928, Press = -19.2823360633901
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   -13895.834   -13895.834   -14028.562   -14028.562    256.77176    256.77176    47747.721    47747.721    1426.8533    1426.8533 
    9000   -13898.145   -13898.145   -14027.174   -14027.174     249.6146     249.6146    47779.728    47779.728    527.97515    527.97515 
Loop time of 43.5851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.107 hours/ns, 22.944 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.203     | 43.203     | 43.203     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09417    | 0.09417    | 0.09417    |   0.0 |  0.22
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26544    | 0.26544    | 0.26544    |   0.0 |  0.61
Other   |            | 0.02208    |            |       |  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:    382914 ave 382914 max 382914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382914
Ave neighs/atom = 95.7285
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 = 252.729326883936, Press = -16.6388197615257
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   -13898.145   -13898.145   -14027.174   -14027.174     249.6146     249.6146    47779.728    47779.728    527.97515    527.97515 
   10000   -13895.287   -13895.287   -14028.139   -14028.139    257.01059    257.01059    47783.021    47783.021    384.38151    384.38151 
Loop time of 41.3833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.088 ns/day, 11.495 hours/ns, 24.164 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    | 41.017     | 41.017     | 41.017     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054427   | 0.054427   | 0.054427   |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26973    | 0.26973    | 0.26973    |   0.0 |  0.65
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:    382527 ave 382527 max 382527 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382527
Ave neighs/atom = 95.6317
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 = 252.516777337029, Press = -11.9622981089376
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   -13895.287   -13895.287   -14028.139   -14028.139    257.01059    257.01059    47783.021    47783.021    384.38151    384.38151 
   11000   -13899.721   -13899.721   -14029.177   -14029.177    250.44243    250.44243    47777.341    47777.341    413.00196    413.00196 
Loop time of 40.3658 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.140 ns/day, 11.213 hours/ns, 24.773 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    | 40.023     | 40.023     | 40.023     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073975   | 0.073975   | 0.073975   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24656    | 0.24656    | 0.24656    |   0.0 |  0.61
Other   |            | 0.02273    |            |       |  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:    382604 ave 382604 max 382604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382604
Ave neighs/atom = 95.651
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 = 252.482425000885, Press = -4.97469396155271
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   -13899.721   -13899.721   -14029.177   -14029.177    250.44243    250.44243    47777.341    47777.341    413.00196    413.00196 
   12000    -13895.03    -13895.03   -14026.673   -14026.673    254.67149    254.67149    47796.634    47796.634    120.82007    120.82007 
Loop time of 48.7228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.534 hours/ns, 20.524 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    | 48.441     | 48.441     | 48.441     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093763   | 0.093763   | 0.093763   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16586    | 0.16586    | 0.16586    |   0.0 |  0.34
Other   |            | 0.02203    |            |       |  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:    382672 ave 382672 max 382672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382672
Ave neighs/atom = 95.668
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 = 252.471983801973, Press = -4.7505056404674
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    -13895.03    -13895.03   -14026.673   -14026.673    254.67149    254.67149    47796.634    47796.634    120.82007    120.82007 
   13000   -13897.876   -13897.876   -14027.012   -14027.012    249.82161    249.82161    47783.847    47783.847    369.70881    369.70881 
Loop time of 51.2621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.685 ns/day, 14.239 hours/ns, 19.508 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.724     | 50.724     | 50.724     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13462    | 0.13462    | 0.13462    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3016     | 0.3016     | 0.3016     |   0.0 |  0.59
Other   |            | 0.102      |            |       |  0.20

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:    382463 ave 382463 max 382463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382463
Ave neighs/atom = 95.6158
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 = 252.475075497742, Press = -2.32749915395665
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   -13897.876   -13897.876   -14027.012   -14027.012    249.82161    249.82161    47783.847    47783.847    369.70881    369.70881 
   14000   -13891.761   -13891.761   -14024.481   -14024.481     256.7557     256.7557    47793.603    47793.603     464.1375     464.1375 
Loop time of 49.9321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.870 hours/ns, 20.027 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.521     | 49.521     | 49.521     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063522   | 0.063522   | 0.063522   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32525    | 0.32525    | 0.32525    |   0.0 |  0.65
Other   |            | 0.02193    |            |       |  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:    382417 ave 382417 max 382417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382417
Ave neighs/atom = 95.6042
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 = 252.670627009739, Press = -0.0326820050361558
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   -13891.761   -13891.761   -14024.481   -14024.481     256.7557     256.7557    47793.603    47793.603     464.1375     464.1375 
   15000   -13899.145   -13899.145   -14027.121   -14027.121    247.57784    247.57784    47758.215    47758.215    1137.8795    1137.8795 
Loop time of 51.0784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.692 ns/day, 14.188 hours/ns, 19.578 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.729     | 50.729     | 50.729     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073302   | 0.073302   | 0.073302   |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22381    | 0.22381    | 0.22381    |   0.0 |  0.44
Other   |            | 0.052      |            |       |  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:    382236 ave 382236 max 382236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382236
Ave neighs/atom = 95.559
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 = 252.813950256856, Press = -0.612377086793868
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   -13899.145   -13899.145   -14027.121   -14027.121    247.57784    247.57784    47758.215    47758.215    1137.8795    1137.8795 
   16000   -13891.888   -13891.888   -14025.977   -14025.977    259.40526    259.40526    47765.758    47765.758    1149.0729    1149.0729 
Loop time of 46.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.854 ns/day, 12.944 hours/ns, 21.460 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.137     | 46.137     | 46.137     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094964   | 0.094964   | 0.094964   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28405    | 0.28405    | 0.28405    |   0.0 |  0.61
Other   |            | 0.08193    |            |       |  0.18

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:    382674 ave 382674 max 382674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382674
Ave neighs/atom = 95.6685
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 = 252.938118446144, Press = 0.215282408268818
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   -13891.888   -13891.888   -14025.977   -14025.977    259.40526    259.40526    47765.758    47765.758    1149.0729    1149.0729 
   17000   -13896.876   -13896.876   -14027.373   -14027.373    252.45427    252.45427    47737.223    47737.223    1792.0132    1792.0132 
Loop time of 50.1505 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.723 ns/day, 13.931 hours/ns, 19.940 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    | 49.831     | 49.831     | 49.831     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053093   | 0.053093   | 0.053093   |   0.0 |  0.11
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22446    | 0.22446    | 0.22446    |   0.0 |  0.45
Other   |            | 0.04184    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    382609 ave 382609 max 382609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382609
Ave neighs/atom = 95.6522
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 = 253.05710847943, Press = 0.432769051289695
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   -13896.876   -13896.876   -14027.373   -14027.373    252.45427    252.45427    47737.223    47737.223    1792.0132    1792.0132 
   18000   -13891.405   -13891.405   -14024.729   -14024.729    257.92516    257.92516    47774.792    47774.792    978.38979    978.38979 
Loop time of 51.7413 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.373 hours/ns, 19.327 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.3       | 51.3       | 51.3       |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072634   | 0.072634   | 0.072634   |   0.0 |  0.14
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32601    | 0.32601    | 0.32601    |   0.0 |  0.63
Other   |            | 0.04211    |            |       |  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:    382907 ave 382907 max 382907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382907
Ave neighs/atom = 95.7267
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 = 253.116319935882, Press = -0.588335395015688
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   -13891.405   -13891.405   -14024.729   -14024.729    257.92516    257.92516    47774.792    47774.792    978.38979    978.38979 
   19000   -13895.852   -13895.852   -14025.451   -14025.451    250.71751    250.71751    47785.009    47785.009    539.81773    539.81773 
Loop time of 52.0088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.661 ns/day, 14.447 hours/ns, 19.228 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    | 51.569     | 51.569     | 51.569     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093694   | 0.093694   | 0.093694   |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30458    | 0.30458    | 0.30458    |   0.0 |  0.59
Other   |            | 0.042      |            |       |  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:    382332 ave 382332 max 382332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382332
Ave neighs/atom = 95.583
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 = 253.245546653136, Press = -0.663059861771026
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   -13895.852   -13895.852   -14025.451   -14025.451    250.71751    250.71751    47785.009    47785.009    539.81773    539.81773 
   20000   -13897.363   -13897.363   -14030.344   -14030.344    257.26091    257.26091    47804.886    47804.886   -487.07614   -487.07614 
Loop time of 43.1537 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.987 hours/ns, 23.173 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.689     | 42.689     | 42.689     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11608    | 0.11608    | 0.11608    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30602    | 0.30602    | 0.30602    |   0.0 |  0.71
Other   |            | 0.04208    |            |       |  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:    382410 ave 382410 max 382410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382410
Ave neighs/atom = 95.6025
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 = 253.163168955878, Press = -1.01377893936231
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   -13897.363   -13897.363   -14030.344   -14030.344    257.26091    257.26091    47804.886    47804.886   -487.07614   -487.07614 
   21000   -13894.796   -13894.796   -14026.508   -14026.508    254.80524    254.80524    47803.005    47803.005   -57.616149   -57.616149 
Loop time of 51.2179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.687 ns/day, 14.227 hours/ns, 19.524 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    | 50.778     | 50.778     | 50.778     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11325    | 0.11325    | 0.11325    |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.2649     | 0.2649     | 0.2649     |   0.0 |  0.52
Other   |            | 0.06186    |            |       |  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:    382385 ave 382385 max 382385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382385
Ave neighs/atom = 95.5962
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 = 253.248328566878, Press = -1.17204000102894
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   -13894.796   -13894.796   -14026.508   -14026.508    254.80524    254.80524    47803.005    47803.005   -57.616149   -57.616149 
   22000   -13898.052   -13898.052   -14029.564   -14029.564    254.41775    254.41775    47809.914    47809.914   -566.72813   -566.72813 
Loop time of 44.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.941 ns/day, 12.368 hours/ns, 22.460 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.085     | 44.085     | 44.085     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093166   | 0.093166   | 0.093166   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30384    | 0.30384    | 0.30384    |   0.0 |  0.68
Other   |            | 0.04185    |            |       |  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:    382160 ave 382160 max 382160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382160
Ave neighs/atom = 95.54
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 = 253.229373397603, Press = -0.24465618899566
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   -13898.052   -13898.052   -14029.564   -14029.564    254.41775    254.41775    47809.914    47809.914   -566.72813   -566.72813 
   23000   -13893.179   -13893.179   -14024.827   -14024.827    254.68279    254.68279    47817.901    47817.901   -272.78535   -272.78535 
Loop time of 40.9975 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.388 hours/ns, 24.392 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.678     | 40.678     | 40.678     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11299    | 0.11299    | 0.11299    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18474    | 0.18474    | 0.18474    |   0.0 |  0.45
Other   |            | 0.02187    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    382271 ave 382271 max 382271 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382271
Ave neighs/atom = 95.5678
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 = 253.247304298526, Press = 0.505929948875234
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   -13893.179   -13893.179   -14024.827   -14024.827    254.68279    254.68279    47817.901    47817.901   -272.78535   -272.78535 
   24000   -13902.247   -13902.247    -14029.76    -14029.76    246.68329    246.68329    47790.493    47790.493   -139.28729   -139.28729 
Loop time of 42.5712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.825 hours/ns, 23.490 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.293     | 42.293     | 42.293     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052904   | 0.052904   | 0.052904   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2036     | 0.2036     | 0.2036     |   0.0 |  0.48
Other   |            | 0.02181    |            |       |  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:    381996 ave 381996 max 381996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381996
Ave neighs/atom = 95.499
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 = 253.169083175421, Press = 0.532442838991937
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   -13902.247   -13902.247    -14029.76    -14029.76    246.68329    246.68329    47790.493    47790.493   -139.28729   -139.28729 
   25000   -13893.782   -13893.782   -14026.585   -14026.585    256.91691    256.91691    47809.746    47809.746   -226.50279   -226.50279 
Loop time of 38.0385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.271 ns/day, 10.566 hours/ns, 26.289 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.681     | 37.681     | 37.681     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072067   | 0.072067   | 0.072067   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24412    | 0.24412    | 0.24412    |   0.0 |  0.64
Other   |            | 0.04162    |            |       |  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:    382301 ave 382301 max 382301 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382301
Ave neighs/atom = 95.5752
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47799.5107319572

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0