# 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 5.431141227483749*${_u_distance}
variable latticeconst_converted equal 5.431141227483749*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114122748375
Lattice spacing in x,y,z = 5.43114 5.43114 5.43114
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3114 54.3114 54.3114)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0103028 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_662785656123_000-files/b'Si_2.meam.spline' Si
Reading potential file ./SM_662785656123_000-files/b'Si_2.meam.spline' with DATE: 2012-02-01
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160203.975152292    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*1*${_u_distance})
variable      V0_metal equal 160203.975152292/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.975152292*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.975152292 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36721.277   -36721.277   -37045.059   -37045.059       313.15       313.15    160203.98    160203.98     2158.728     2158.728 
    1000   -36356.038   -36356.038   -36692.324   -36692.324    325.24314    325.24314    159299.85    159299.85    292.20203    292.20203 
Loop time of 256.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.251 hours/ns, 3.899 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.83     | 255.83     | 255.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1235     | 0.1235     | 0.1235     |   0.0 |  0.05
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.51097    | 0.51097    | 0.51097    |   0.0 |  0.20
Other   |            | 0.03864    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  688000 ave 688000 max 688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36356.038   -36356.038   -36692.324   -36692.324    325.24314    325.24314    159299.85    159299.85    292.20203    292.20203 
    2000    -36394.78    -36394.78   -36710.427   -36710.427    305.28223    305.28223    159264.08    159264.08    789.05577    789.05577 
Loop time of 266.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.984 hours/ns, 3.755 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.46     | 265.46     | 265.46     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08525    | 0.08525    | 0.08525    |   0.0 |  0.03
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.68213    | 0.68213    | 0.68213    |   0.0 |  0.26
Other   |            | 0.1197     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342331 ave 342331 max 342331 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684662 ave 684662 max 684662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684662
Ave neighs/atom = 85.5828
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36394.78    -36394.78   -36710.427   -36710.427    305.28223    305.28223    159264.08    159264.08    789.05577    789.05577 
    3000   -36370.003   -36370.003   -36698.671   -36698.671    317.87574    317.87574     159264.8     159264.8    444.31277    444.31277 
Loop time of 295.942 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.292 ns/day, 82.206 hours/ns, 3.379 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 294.85     | 294.85     | 294.85     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16896    | 0.16896    | 0.16896    |   0.0 |  0.06
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.78972    | 0.78972    | 0.78972    |   0.0 |  0.27
Other   |            | 0.1323     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342568 ave 342568 max 342568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  685136 ave 685136 max 685136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685136
Ave neighs/atom = 85.642
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36370.003   -36370.003   -36698.671   -36698.671    317.87574    317.87574     159264.8     159264.8    444.31277    444.31277 
    4000   -36387.299   -36387.299   -36704.866   -36704.866    307.13858    307.13858    159307.36    159307.36    -186.1711    -186.1711 
Loop time of 279.038 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.511 hours/ns, 3.584 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.17     | 278.17     | 278.17     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.148      | 0.148      | 0.148      |   0.0 |  0.05
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.64924    | 0.64924    | 0.64924    |   0.0 |  0.23
Other   |            | 0.07114    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342324 ave 342324 max 342324 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684648 ave 684648 max 684648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684648
Ave neighs/atom = 85.581
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) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36387.299   -36387.299   -36704.866   -36704.866    307.13858    307.13858    159307.36    159307.36    -186.1711    -186.1711 
    5000   -36378.375   -36378.375   -36704.193   -36704.193    315.11881    315.11881    159288.43    159288.43   -58.633407   -58.633407 
Loop time of 278.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.444 hours/ns, 3.587 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 277.97     | 277.97     | 277.97     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1786     | 0.1786     | 0.1786     |   0.0 |  0.06
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.56992    | 0.56992    | 0.56992    |   0.0 |  0.20
Other   |            | 0.08193    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342171 ave 342171 max 342171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684342 ave 684342 max 684342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684342
Ave neighs/atom = 85.5427
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 = 315.682658852293, Press = 22.1505086785978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36378.375   -36378.375   -36704.193   -36704.193    315.11881    315.11881    159288.43    159288.43   -58.633407   -58.633407 
    6000   -36380.552   -36380.552   -36704.169   -36704.169    312.99036    312.99036    159320.16    159320.16    146.48157    146.48157 
Loop time of 271.843 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.512 hours/ns, 3.679 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.98     | 270.98     | 270.98     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12801    | 0.12801    | 0.12801    |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.61652    | 0.61652    | 0.61652    |   0.0 |  0.23
Other   |            | 0.1217     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342261 ave 342261 max 342261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684522 ave 684522 max 684522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684522
Ave neighs/atom = 85.5653
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 = 312.876010557463, Press = 10.3358258017873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36380.552   -36380.552   -36704.169   -36704.169    312.99036    312.99036    159320.16    159320.16    146.48157    146.48157 
    7000   -36381.912   -36381.912   -36703.526   -36703.526    311.05282    311.05282    159484.19    159484.19   -991.62478   -991.62478 
Loop time of 244.249 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.847 hours/ns, 4.094 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.53     | 243.53     | 243.53     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06771    | 0.06771    | 0.06771    |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57583    | 0.57583    | 0.57583    |   0.0 |  0.24
Other   |            | 0.07172    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342396 ave 342396 max 342396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684792 ave 684792 max 684792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684792
Ave neighs/atom = 85.599
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 = 313.181259942443, Press = -8.22259484476625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36381.912   -36381.912   -36703.526   -36703.526    311.05282    311.05282    159484.19    159484.19   -991.62478   -991.62478 
    8000   -36377.888   -36377.888   -36705.905   -36705.905    317.24517    317.24517     159338.9     159338.9   -81.538609   -81.538609 
Loop time of 221.188 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.391 ns/day, 61.441 hours/ns, 4.521 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    | 220.62     | 220.62     | 220.62     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10769    | 0.10769    | 0.10769    |   0.0 |  0.05
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.39597    | 0.39597    | 0.39597    |   0.0 |  0.18
Other   |            | 0.06194    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342158 ave 342158 max 342158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684316 ave 684316 max 684316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684316
Ave neighs/atom = 85.5395
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 = 313.069038254927, Press = 1.61457361577558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36377.888   -36377.888   -36705.905   -36705.905    317.24517    317.24517     159338.9     159338.9   -81.538609   -81.538609 
    9000   -36382.646   -36382.646   -36707.279   -36707.279    313.97228    313.97228    159225.68    159225.68    417.48758    417.48758 
Loop time of 207.875 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.416 ns/day, 57.743 hours/ns, 4.811 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.22     | 207.22     | 207.22     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086751   | 0.086751   | 0.086751   |   0.0 |  0.04
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.50436    | 0.50436    | 0.50436    |   0.0 |  0.24
Other   |            | 0.06092    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342353 ave 342353 max 342353 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684706 ave 684706 max 684706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684706
Ave neighs/atom = 85.5883
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 = 313.153223643313, Press = 0.334253300266871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36382.646   -36382.646   -36707.279   -36707.279    313.97228    313.97228    159225.68    159225.68    417.48758    417.48758 
   10000   -36377.984   -36377.984   -36706.257   -36706.257    317.49307    317.49307    159297.85    159297.85    163.84047    163.84047 
Loop time of 215.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.401 ns/day, 59.794 hours/ns, 4.646 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.62     | 214.62     | 214.62     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086631   | 0.086631   | 0.086631   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48561    | 0.48561    | 0.48561    |   0.0 |  0.23
Other   |            | 0.06153    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342419 ave 342419 max 342419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684838 ave 684838 max 684838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684838
Ave neighs/atom = 85.6047
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 = 313.113870352637, Press = -0.6567527919538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36377.984   -36377.984   -36706.257   -36706.257    317.49307    317.49307    159297.85    159297.85    163.84047    163.84047 
   11000   -36385.528   -36385.528   -36704.868   -36704.868    308.85319    308.85319     159285.2     159285.2    113.96477    113.96477 
Loop time of 249.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.336 hours/ns, 4.006 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.71     | 248.71     | 248.71     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14718    | 0.14718    | 0.14718    |   0.0 |  0.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.63553    | 0.63553    | 0.63553    |   0.0 |  0.25
Other   |            | 0.1175     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342313 ave 342313 max 342313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684626 ave 684626 max 684626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684626
Ave neighs/atom = 85.5782
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 = 313.139098488111, Press = -0.689245708840304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36385.528   -36385.528   -36704.868   -36704.868    308.85319    308.85319     159285.2     159285.2    113.96477    113.96477 
   12000   -36378.368   -36378.368   -36702.622   -36702.622    313.60716    313.60716    159142.42    159142.42    765.71359    765.71359 
Loop time of 259.741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.150 hours/ns, 3.850 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    | 258.78     | 258.78     | 258.78     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10876    | 0.10876    | 0.10876    |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.74608    | 0.74608    | 0.74608    |   0.0 |  0.29
Other   |            | 0.1017     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342236 ave 342236 max 342236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684472 ave 684472 max 684472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684472
Ave neighs/atom = 85.559
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 = 313.211878109658, Press = -0.510879760727701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36378.368   -36378.368   -36702.622   -36702.622    313.60716    313.60716    159142.42    159142.42    765.71359    765.71359 
   13000   -36375.229   -36375.229   -36700.021   -36700.021    314.12669    314.12669    159443.89    159443.89    -697.3244    -697.3244 
Loop time of 242.217 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.282 hours/ns, 4.129 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.35     | 241.35     | 241.35     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.6982     | 0.6982     | 0.6982     |   0.0 |  0.29
Other   |            | 0.04357    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342321 ave 342321 max 342321 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684642 ave 684642 max 684642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684642
Ave neighs/atom = 85.5803
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 = 313.266239059523, Press = 1.08469728846395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36375.229   -36375.229   -36700.021   -36700.021    314.12669    314.12669    159443.89    159443.89    -697.3244    -697.3244 
   14000   -36380.018   -36380.018   -36703.457   -36703.457     312.8177     312.8177    159366.65    159366.65   -139.02105   -139.02105 
Loop time of 217.477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.397 ns/day, 60.410 hours/ns, 4.598 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.82     | 216.82     | 216.82     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10492    | 0.10492    | 0.10492    |   0.0 |  0.05
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.50927    | 0.50927    | 0.50927    |   0.0 |  0.23
Other   |            | 0.04245    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342202 ave 342202 max 342202 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684404 ave 684404 max 684404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684404
Ave neighs/atom = 85.5505
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 = 313.442184840246, Press = -1.61003772159382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36380.018   -36380.018   -36703.457   -36703.457     312.8177     312.8177    159366.65    159366.65   -139.02105   -139.02105 
   15000   -36373.569   -36373.569   -36703.386   -36703.386    318.98698    318.98698    159250.49    159250.49    586.96361    586.96361 
Loop time of 255.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.902 hours/ns, 3.918 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.46     | 254.46     | 254.46     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14153    | 0.14153    | 0.14153    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.57565    | 0.57565    | 0.57565    |   0.0 |  0.23
Other   |            | 0.0689     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342345 ave 342345 max 342345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684690 ave 684690 max 684690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684690
Ave neighs/atom = 85.5863
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 = 313.455511995569, Press = 1.58016171498061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36373.569   -36373.569   -36703.386   -36703.386    318.98698    318.98698    159250.49    159250.49    586.96361    586.96361 
   16000    -36380.81    -36380.81   -36701.353   -36701.353    310.01749    310.01749    159388.69    159388.69   -624.64551   -624.64551 
Loop time of 252.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.078 hours/ns, 3.964 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.53     | 251.53     | 251.53     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12224    | 0.12224    | 0.12224    |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.54477    | 0.54477    | 0.54477    |   0.0 |  0.22
Other   |            | 0.07827    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342364 ave 342364 max 342364 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684728 ave 684728 max 684728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684728
Ave neighs/atom = 85.591
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 = 313.445166523838, Press = 0.0940830625907413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -36380.81    -36380.81   -36701.353   -36701.353    310.01749    310.01749    159388.69    159388.69   -624.64551   -624.64551 
   17000   -36379.914   -36379.914   -36704.481   -36704.481    313.90965    313.90965    159392.39    159392.39   -614.84609   -614.84609 
Loop time of 251.721 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.343 ns/day, 69.922 hours/ns, 3.973 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.96     | 250.96     | 250.96     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.05
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.58365    | 0.58365    | 0.58365    |   0.0 |  0.23
Other   |            | 0.05782    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342166 ave 342166 max 342166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684332 ave 684332 max 684332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684332
Ave neighs/atom = 85.5415
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 = 313.382245826411, Press = -0.860936417500891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36379.914   -36379.914   -36704.481   -36704.481    313.90965    313.90965    159392.39    159392.39   -614.84609   -614.84609 
   18000   -36384.121   -36384.121   -36709.251   -36709.251     314.4539     314.4539    159160.17    159160.17     798.7968     798.7968 
Loop time of 276.563 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.823 hours/ns, 3.616 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.75     | 275.75     | 275.75     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12146    | 0.12146    | 0.12146    |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.63474    | 0.63474    | 0.63474    |   0.0 |  0.23
Other   |            | 0.05795    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342237 ave 342237 max 342237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684474 ave 684474 max 684474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684474
Ave neighs/atom = 85.5593
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 = 313.242810154783, Press = -0.782905068907035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36384.121   -36384.121   -36709.251   -36709.251     314.4539     314.4539    159160.17    159160.17     798.7968     798.7968 
   19000   -36380.859   -36380.859   -36700.316   -36700.316    308.96708    308.96708    159294.32    159294.32   -56.577243   -56.577243 
Loop time of 278.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.386 hours/ns, 3.590 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 277.75     | 277.75     | 277.75     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.60564    | 0.60564    | 0.60564    |   0.0 |  0.22
Other   |            | 0.07773    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342333 ave 342333 max 342333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684666 ave 684666 max 684666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684666
Ave neighs/atom = 85.5833
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 = 313.218142540124, Press = 0.910267398074112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36380.859   -36380.859   -36700.316   -36700.316    308.96708    308.96708    159294.32    159294.32   -56.577243   -56.577243 
   20000   -36383.219   -36383.219   -36705.926   -36705.926     312.1102     312.1102     159388.8     159388.8   -409.07017   -409.07017 
Loop time of 254.394 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.340 ns/day, 70.665 hours/ns, 3.931 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.49     | 253.49     | 253.49     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.06
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.69114    | 0.69114    | 0.69114    |   0.0 |  0.27
Other   |            | 0.05828    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342253 ave 342253 max 342253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684506 ave 684506 max 684506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684506
Ave neighs/atom = 85.5632
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 = 313.122156611468, Press = -1.03755686377807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36383.219   -36383.219   -36705.926   -36705.926     312.1102     312.1102     159388.8     159388.8   -409.07017   -409.07017 
   21000    -36379.21    -36379.21     -36705.9     -36705.9     315.9621     315.9621     159197.2     159197.2     481.1977     481.1977 
Loop time of 239.671 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.360 ns/day, 66.575 hours/ns, 4.172 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.07     | 239.07     | 239.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082461   | 0.082461   | 0.082461   |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.46321    | 0.46321    | 0.46321    |   0.0 |  0.19
Other   |            | 0.05816    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342232 ave 342232 max 342232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684464 ave 684464 max 684464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684464
Ave neighs/atom = 85.558
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 = 313.123339410088, Press = -0.458828506509268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -36379.21    -36379.21     -36705.9     -36705.9     315.9621     315.9621     159197.2     159197.2     481.1977     481.1977 
   22000   -36385.229   -36385.229   -36705.072   -36705.072    309.34031    309.34031    159363.56    159363.56   -404.88641   -404.88641 
Loop time of 220.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.392 ns/day, 61.246 hours/ns, 4.535 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.73     | 219.73     | 219.73     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16398    | 0.16398    | 0.16398    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.55466    | 0.55466    | 0.55466    |   0.0 |  0.25
Other   |            | 0.03977    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342196 ave 342196 max 342196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684392 ave 684392 max 684392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684392
Ave neighs/atom = 85.549
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 = 313.090969568689, Press = 0.935996355095985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36385.229   -36385.229   -36705.072   -36705.072    309.34031    309.34031    159363.56    159363.56   -404.88641   -404.88641 
   23000   -36378.197   -36378.197   -36702.534   -36702.534    313.68607    313.68607    159282.41    159282.41    1.5837224    1.5837224 
Loop time of 198.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.435 ns/day, 55.202 hours/ns, 5.032 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.01     | 198.01     | 198.01     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12483    | 0.12483    | 0.12483    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53143    | 0.53143    | 0.53143    |   0.0 |  0.27
Other   |            | 0.0606     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342209 ave 342209 max 342209 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684418 ave 684418 max 684418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684418
Ave neighs/atom = 85.5523
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 = 313.094261444506, Press = -1.02925034074972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36378.197   -36378.197   -36702.534   -36702.534    313.68607    313.68607    159282.41    159282.41    1.5837224    1.5837224 
   24000   -36376.338   -36376.338   -36703.418   -36703.418    316.33943    316.33943    159341.39    159341.39   -144.77936   -144.77936 
Loop time of 193.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.708 hours/ns, 5.172 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.77     | 192.77     | 192.77     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065769   | 0.065769   | 0.065769   |   0.0 |  0.03
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.47745    | 0.47745    | 0.47745    |   0.0 |  0.25
Other   |            | 0.04027    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342190 ave 342190 max 342190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684380 ave 684380 max 684380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684380
Ave neighs/atom = 85.5475
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 = 313.195700200099, Press = 0.353728943504256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36376.338   -36376.338   -36703.418   -36703.418    316.33943    316.33943    159341.39    159341.39   -144.77936   -144.77936 
   25000   -36379.272   -36379.272    -36702.79    -36702.79    312.89397    312.89397    159276.54    159276.54    257.35159    257.35159 
Loop time of 218.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.396 ns/day, 60.602 hours/ns, 4.584 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.49     | 217.49     | 217.49     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10462    | 0.10462    | 0.10462    |   0.0 |  0.05
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.49437    | 0.49437    | 0.49437    |   0.0 |  0.23
Other   |            | 0.08027    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    342196 ave 342196 max 342196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  684392 ave 684392 max 684392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684392
Ave neighs/atom = 85.549
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
159305.61678039

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0