# 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 4.077997982501984*${_u_distance}
variable latticeconst_converted equal 4.077997982501984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07799798250198
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000383854 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Pun_2017_Au__MO_188701096956_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.3818985652    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.3818985652*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.3818985652 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.05033
  ghost atom cutoff = 8.05033
  binsize = 4.02516, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.05033
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15578.806   -15578.806       -15720       -15720       273.15       273.15    67817.382    67817.382    2223.7562    2223.7562 
    1000   -15428.268   -15428.268   -15572.356   -15572.356    278.74853    278.74853    68369.792    68369.792   -26.286177   -26.286177 
Loop time of 20.276 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.261 ns/day, 5.632 hours/ns, 49.319 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.77      | 19.77      | 19.77      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14385    | 0.14385    | 0.14385    |   0.0 |  0.71
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32146    | 0.32146    | 0.32146    |   0.0 |  1.59
Other   |            | 0.04023    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15428.268   -15428.268   -15572.356   -15572.356    278.74853    278.74853    68369.792    68369.792   -26.286177   -26.286177 
    2000    -15440.01    -15440.01    -15581.81    -15581.81    274.32107    274.32107    68362.373    68362.373   -553.99571   -553.99571 
Loop time of 23.3513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.700 ns/day, 6.486 hours/ns, 42.824 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    | 22.867     | 22.867     | 22.867     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081764   | 0.081764   | 0.081764   |   0.0 |  0.35
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.38189    | 0.38189    | 0.38189    |   0.0 |  1.64
Other   |            | 0.02032    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5996 ave 5996 max 5996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539620 ave 539620 max 539620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539620
Ave neighs/atom = 134.905
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15440.01    -15440.01    -15581.81    -15581.81    274.32107    274.32107    68362.373    68362.373   -553.99571   -553.99571 
    3000   -15437.552   -15437.552   -15577.486   -15577.486    270.71149    270.71149     68363.33     68363.33   -302.24873   -302.24873 
Loop time of 22.1203 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.906 ns/day, 6.145 hours/ns, 45.207 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    | 21.754     | 21.754     | 21.754     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066033   | 0.066033   | 0.066033   |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.24014    | 0.24014    | 0.24014    |   0.0 |  1.09
Other   |            | 0.06012    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5991 ave 5991 max 5991 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539142 ave 539142 max 539142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539142
Ave neighs/atom = 134.786
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15437.552   -15437.552   -15577.486   -15577.486    270.71149    270.71149     68363.33     68363.33   -302.24873   -302.24873 
    4000   -15437.629   -15437.629   -15581.339   -15581.339    278.01625    278.01625    68290.441    68290.441    1290.5715    1290.5715 
Loop time of 21.1924 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.887 hours/ns, 47.187 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.749     | 20.749     | 20.749     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13228    | 0.13228    | 0.13228    |   0.0 |  0.62
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27118    | 0.27118    | 0.27118    |   0.0 |  1.28
Other   |            | 0.04025    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6005 ave 6005 max 6005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539524 ave 539524 max 539524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539524
Ave neighs/atom = 134.881
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15437.629   -15437.629   -15581.339   -15581.339    278.01625    278.01625    68290.441    68290.441    1290.5715    1290.5715 
    5000   -15437.533   -15437.533   -15580.468   -15580.468    276.51798    276.51798    68293.657    68293.657    1236.0368    1236.0368 
Loop time of 22.2523 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.883 ns/day, 6.181 hours/ns, 44.939 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.859     | 21.859     | 21.859     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08169    | 0.08169    | 0.08169    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29107    | 0.29107    | 0.29107    |   0.0 |  1.31
Other   |            | 0.02006    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6018 ave 6018 max 6018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539562 ave 539562 max 539562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539562
Ave neighs/atom = 134.891
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 = 271.523140236029, Press = -373.718841904995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15437.533   -15437.533   -15580.468   -15580.468    276.51798    276.51798    68293.657    68293.657    1236.0368    1236.0368 
    6000    -15436.25    -15436.25   -15578.146   -15578.146    274.50778    274.50778    68380.996    68380.996   -825.69856   -825.69856 
Loop time of 20.8824 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.137 ns/day, 5.801 hours/ns, 47.887 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.465     | 20.465     | 20.465     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061698   | 0.061698   | 0.061698   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29548    | 0.29548    | 0.29548    |   0.0 |  1.41
Other   |            | 0.06024    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6021 ave 6021 max 6021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539564 ave 539564 max 539564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539564
Ave neighs/atom = 134.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.483682222945, Press = -56.9638636231427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15436.25    -15436.25   -15578.146   -15578.146    274.50778    274.50778    68380.996    68380.996   -825.69856   -825.69856 
    7000   -15438.613   -15438.613   -15580.529   -15580.529    274.54631    274.54631    68384.431    68384.431    -1060.772    -1060.772 
Loop time of 20.6937 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.175 ns/day, 5.748 hours/ns, 48.324 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.227     | 20.227     | 20.227     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.49
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30565    | 0.30565    | 0.30565    |   0.0 |  1.48
Other   |            | 0.06058    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6042 ave 6042 max 6042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539452 ave 539452 max 539452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539452
Ave neighs/atom = 134.863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.967786776052, Press = -4.39109913836201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15438.613   -15438.613   -15580.529   -15580.529    274.54631    274.54631    68384.431    68384.431    -1060.772    -1060.772 
    8000   -15439.312   -15439.312   -15580.501   -15580.501    273.14006    273.14006    68288.349    68288.349    1367.1379    1367.1379 
Loop time of 22.4503 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.849 ns/day, 6.236 hours/ns, 44.543 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    | 21.971     | 21.971     | 21.971     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12204    | 0.12204    | 0.12204    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31685    | 0.31685    | 0.31685    |   0.0 |  1.41
Other   |            | 0.04055    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6007 ave 6007 max 6007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539298 ave 539298 max 539298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539298
Ave neighs/atom = 134.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.939407000732, Press = 4.39658835142518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15439.312   -15439.312   -15580.501   -15580.501    273.14006    273.14006    68288.349    68288.349    1367.1379    1367.1379 
    9000   -15437.493   -15437.493   -15577.231   -15577.231    270.33185    270.33185    68337.326    68337.326    391.64712    391.64712 
Loop time of 24.3639 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.768 hours/ns, 41.044 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.872     | 23.872     | 23.872     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041859   | 0.041859   | 0.041859   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4096     | 0.4096     | 0.4096     |   0.0 |  1.68
Other   |            | 0.04023    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6040 ave 6040 max 6040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539676 ave 539676 max 539676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539676
Ave neighs/atom = 134.919
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202027299418, Press = -3.72124156657182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15437.493   -15437.493   -15577.231   -15577.231    270.33185    270.33185    68337.326    68337.326    391.64712    391.64712 
   10000   -15441.378   -15441.378   -15583.051   -15583.051    274.07576    274.07576    68314.995    68314.995    477.14129    477.14129 
Loop time of 23.4823 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.679 ns/day, 6.523 hours/ns, 42.585 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    | 22.995     | 22.995     | 22.995     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041628   | 0.041628   | 0.041628   |   0.0 |  0.18
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.42553    | 0.42553    | 0.42553    |   0.0 |  1.81
Other   |            | 0.02031    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5966 ave 5966 max 5966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539538 ave 539538 max 539538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539538
Ave neighs/atom = 134.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.189465770391, Press = -1.28177277127947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15441.378   -15441.378   -15583.051   -15583.051    274.07576    274.07576    68314.995    68314.995    477.14129    477.14129 
   11000   -15440.593   -15440.593   -15578.216   -15578.216    266.24159    266.24159    68299.868    68299.868    1197.7774    1197.7774 
Loop time of 23.3817 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.695 ns/day, 6.495 hours/ns, 42.769 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    | 22.936     | 22.936     | 22.936     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081643   | 0.081643   | 0.081643   |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3444     | 0.3444     | 0.3444     |   0.0 |  1.47
Other   |            | 0.02002    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6033 ave 6033 max 6033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539430 ave 539430 max 539430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539430
Ave neighs/atom = 134.857
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.738377669024, Press = -2.38196279654042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15440.593   -15440.593   -15578.216   -15578.216    266.24159    266.24159    68299.868    68299.868    1197.7774    1197.7774 
   12000    -15442.98    -15442.98   -15581.441   -15581.441    267.86141    267.86141    68385.994    68385.994   -1252.2013   -1252.2013 
Loop time of 23.2816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.711 ns/day, 6.467 hours/ns, 42.952 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    | 22.796     | 22.796     | 22.796     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041976   | 0.041976   | 0.041976   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3836     | 0.3836     | 0.3836     |   0.0 |  1.65
Other   |            | 0.06005    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6068 ave 6068 max 6068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539682 ave 539682 max 539682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539682
Ave neighs/atom = 134.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.799626452915, Press = -9.99582589457633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15442.98    -15442.98   -15581.441   -15581.441    267.86141    267.86141    68385.994    68385.994   -1252.2013   -1252.2013 
   13000   -15438.535   -15438.535   -15580.254   -15580.254    274.16531    274.16531    68380.987    68380.987   -967.42094   -967.42094 
Loop time of 23.3477 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.831 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    | 22.938     | 22.938     | 22.938     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061678   | 0.061678   | 0.061678   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30795    | 0.30795    | 0.30795    |   0.0 |  1.32
Other   |            | 0.04042    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6006 ave 6006 max 6006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539436 ave 539436 max 539436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539436
Ave neighs/atom = 134.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.710622400615, Press = -2.76280198632209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15438.535   -15438.535   -15580.254   -15580.254    274.16531    274.16531    68380.987    68380.987   -967.42094   -967.42094 
   14000   -15437.423   -15437.423   -15579.511   -15579.511    274.88005    274.88005    68341.107    68341.107    46.559233    46.559233 
Loop time of 23.4533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.515 hours/ns, 42.638 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.936     | 22.936     | 22.936     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28516    | 0.28516    | 0.28516    |   0.0 |  1.22
Other   |            | 0.08041    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6009 ave 6009 max 6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539480 ave 539480 max 539480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539480
Ave neighs/atom = 134.87
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.770369172893, Press = -1.01092326633747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15437.423   -15437.423   -15579.511   -15579.511    274.88005    274.88005    68341.107    68341.107    46.559233    46.559233 
   15000   -15441.771   -15441.771   -15582.225   -15582.225    271.71853    271.71853    68288.227    68288.227    1237.9248    1237.9248 
Loop time of 23.6765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.649 ns/day, 6.577 hours/ns, 42.236 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    | 23.227     | 23.227     | 23.227     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062395   | 0.062395   | 0.062395   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3465     | 0.3465     | 0.3465     |   0.0 |  1.46
Other   |            | 0.04026    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6010 ave 6010 max 6010 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539610 ave 539610 max 539610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539610
Ave neighs/atom = 134.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.844588053416, Press = -3.15313392889205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15441.771   -15441.771   -15582.225   -15582.225    271.71853    271.71853    68288.227    68288.227    1237.9248    1237.9248 
   16000    -15435.79    -15435.79   -15579.656   -15579.656    278.31995    278.31995    68376.657    68376.657   -746.97229   -746.97229 
Loop time of 23.5159 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.674 ns/day, 6.532 hours/ns, 42.524 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    | 23.106     | 23.106     | 23.106     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10227    | 0.10227    | 0.10227    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28755    | 0.28755    | 0.28755    |   0.0 |  1.22
Other   |            | 0.02028    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6022 ave 6022 max 6022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539490 ave 539490 max 539490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539490
Ave neighs/atom = 134.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.822784949633, Press = -4.98670708274259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -15435.79    -15435.79   -15579.656   -15579.656    278.31995    278.31995    68376.657    68376.657   -746.97229   -746.97229 
   17000   -15434.485   -15434.485   -15576.564   -15576.564    274.86097    274.86097    68453.146    68453.146   -2532.4774   -2532.4774 
Loop time of 23.4894 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.678 ns/day, 6.525 hours/ns, 42.572 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    | 23.142     | 23.142     | 23.142     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061761   | 0.061761   | 0.061761   |   0.0 |  0.26
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26537    | 0.26537    | 0.26537    |   0.0 |  1.13
Other   |            | 0.02044    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6021 ave 6021 max 6021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539332 ave 539332 max 539332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539332
Ave neighs/atom = 134.833
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.823221504949, Press = -2.62476765063778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15434.485   -15434.485   -15576.564   -15576.564    274.86097    274.86097    68453.146    68453.146   -2532.4774   -2532.4774 
   18000   -15439.563   -15439.563   -15583.493   -15583.493    278.44137    278.44137    68336.187    68336.187   -109.79364   -109.79364 
Loop time of 24.0035 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.599 ns/day, 6.668 hours/ns, 41.661 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.455     | 23.455     | 23.455     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38635    | 0.38635    | 0.38635    |   0.0 |  1.61
Other   |            | 0.04033    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5997 ave 5997 max 5997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539376 ave 539376 max 539376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539376
Ave neighs/atom = 134.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.833165625201, Press = 0.121226277190206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15439.563   -15439.563   -15583.493   -15583.493    278.44137    278.44137    68336.187    68336.187   -109.79364   -109.79364 
   19000   -15436.695   -15436.695   -15576.748   -15576.748    270.94272    270.94272      68340.7      68340.7    357.26946    357.26946 
Loop time of 27.8698 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.742 hours/ns, 35.881 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.381     | 27.381     | 27.381     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36647    | 0.36647    | 0.36647    |   0.0 |  1.31
Other   |            | 0.02045    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6037 ave 6037 max 6037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539400 ave 539400 max 539400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539400
Ave neighs/atom = 134.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.872903483146, Press = -0.865287998220074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15436.695   -15436.695   -15576.748   -15576.748    270.94272    270.94272      68340.7      68340.7    357.26946    357.26946 
   20000   -15437.122   -15437.122   -15579.597   -15579.597    275.62828    275.62828    68313.942    68313.942    799.99062    799.99062 
Loop time of 28.0405 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.081 ns/day, 7.789 hours/ns, 35.663 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.45      | 27.45      | 27.45      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14234    | 0.14234    | 0.14234    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40763    | 0.40763    | 0.40763    |   0.0 |  1.45
Other   |            | 0.04058    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6016 ave 6016 max 6016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539492 ave 539492 max 539492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539492
Ave neighs/atom = 134.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.872311874957, Press = -2.31765532163192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15437.122   -15437.122   -15579.597   -15579.597    275.62828    275.62828    68313.942    68313.942    799.99062    799.99062 
   21000   -15441.521   -15441.521   -15582.362   -15582.362    272.46583    272.46583    68384.537    68384.537   -1228.7384   -1228.7384 
Loop time of 27.1444 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.183 ns/day, 7.540 hours/ns, 36.840 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.56      | 26.56      | 26.56      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40206    | 0.40206    | 0.40206    |   0.0 |  1.48
Other   |            | 0.06034    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6031 ave 6031 max 6031 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539632 ave 539632 max 539632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539632
Ave neighs/atom = 134.908
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.827469930046, Press = -2.40965873095158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15441.521   -15441.521   -15582.362   -15582.362    272.46583    272.46583    68384.537    68384.537   -1228.7384   -1228.7384 
   22000   -15433.517   -15433.517   -15578.606   -15578.606    280.68327    280.68327    68368.176    68368.176   -523.71227   -523.71227 
Loop time of 27.6867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.121 ns/day, 7.691 hours/ns, 36.118 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.088     | 27.088     | 27.088     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41666    | 0.41666    | 0.41666    |   0.0 |  1.50
Other   |            | 0.0603     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6049 ave 6049 max 6049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539368 ave 539368 max 539368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539368
Ave neighs/atom = 134.842
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.91309245483, Press = 0.182325625900156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15433.517   -15433.517   -15578.606   -15578.606    280.68327    280.68327    68368.176    68368.176   -523.71227   -523.71227 
   23000   -15437.896   -15437.896   -15581.237   -15581.237    277.30204    277.30204    68301.989    68301.989    1031.1897    1031.1897 
Loop time of 28.5016 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.031 ns/day, 7.917 hours/ns, 35.086 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.102     | 28.102     | 28.102     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061193   | 0.061193   | 0.061193   |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29806    | 0.29806    | 0.29806    |   0.0 |  1.05
Other   |            | 0.04043    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6012 ave 6012 max 6012 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539488 ave 539488 max 539488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539488
Ave neighs/atom = 134.872
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.911557897995, Press = -0.00993409065561106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15437.896   -15437.896   -15581.237   -15581.237    277.30204    277.30204    68301.989    68301.989    1031.1897    1031.1897 
   24000   -15437.602   -15437.602   -15579.696   -15579.696    274.88917    274.88917    68312.386    68312.386     803.7535     803.7535 
Loop time of 28.5193 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.030 ns/day, 7.922 hours/ns, 35.064 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.949     | 27.949     | 27.949     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12208    | 0.12208    | 0.12208    |   0.0 |  0.43
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38743    | 0.38743    | 0.38743    |   0.0 |  1.36
Other   |            | 0.06031    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6029 ave 6029 max 6029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539568 ave 539568 max 539568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539568
Ave neighs/atom = 134.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.979775933977, Press = -1.28835367069318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15437.602   -15437.602   -15579.696   -15579.696    274.88917    274.88917    68312.386    68312.386     803.7535     803.7535 
   25000   -15438.042   -15438.042    -15581.53    -15581.53    277.58807    277.58807    68359.224    68359.224   -485.50039   -485.50039 
Loop time of 25.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.345 ns/day, 7.175 hours/ns, 38.714 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.343     | 25.343     | 25.343     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061719   | 0.061719   | 0.061719   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4056     | 0.4056     | 0.4056     |   0.0 |  1.57
Other   |            | 0.02017    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6046 ave 6046 max 6046 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539664 ave 539664 max 539664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539664
Ave neighs/atom = 134.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.978380346533, Press = -1.57796184309664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15438.042   -15438.042    -15581.53    -15581.53    277.58807    277.58807    68359.224    68359.224   -485.50039   -485.50039 
   26000   -15436.525   -15436.525   -15577.542   -15577.542    272.80717    272.80717      68380.7      68380.7   -723.85005   -723.85005 
Loop time of 27.2681 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.169 ns/day, 7.574 hours/ns, 36.673 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.63      | 26.63      | 26.63      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14158    | 0.14158    | 0.14158    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35584    | 0.35584    | 0.35584    |   0.0 |  1.30
Other   |            | 0.1402     |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6019 ave 6019 max 6019 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539418 ave 539418 max 539418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539418
Ave neighs/atom = 134.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.043237825408, Press = -0.547307900155178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15436.525   -15436.525   -15577.542   -15577.542    272.80717    272.80717      68380.7      68380.7   -723.85005   -723.85005 
   27000   -15436.384   -15436.384   -15578.336   -15578.336    274.61538    274.61538    68329.552    68329.552    516.47028    516.47028 
Loop time of 27.0002 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.500 hours/ns, 37.037 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.451     | 26.451     | 26.451     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11201    | 0.11201    | 0.11201    |   0.0 |  0.41
Output  | 0.00013089 | 0.00013089 | 0.00013089 |   0.0 |  0.00
Modify  | 0.39649    | 0.39649    | 0.39649    |   0.0 |  1.47
Other   |            | 0.04033    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6014 ave 6014 max 6014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  539468 ave 539468 max 539468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539468
Ave neighs/atom = 134.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68344.8451028337

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0