# 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 4.080000007152559*${_u_distance}
variable latticeconst_converted equal 4.080000007152559*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000715256
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000352859 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_Olsson_2010_Au__MO_228280943430_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 67917.3123571931    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3123571931*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3123571931 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.018
  ghost atom cutoff = 8.018
  binsize = 4.009, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.018
      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   -15088.467   -15088.467       -15240       -15240       293.15       293.15    67917.312    67917.312    2383.1029    2383.1029 
    1000   -14921.895   -14921.895   -15071.523   -15071.523    289.46612    289.46612    69036.064    69036.064   -3342.5042   -3342.5042 
Loop time of 17.8983 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.827 ns/day, 4.972 hours/ns, 55.871 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    | 17.59      | 17.59      | 17.59      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059957   | 0.059957   | 0.059957   |   0.0 |  0.33
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22879    | 0.22879    | 0.22879    |   0.0 |  1.28
Other   |            | 0.01968    |            |       |  0.11

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) = 5.369 | 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 
    1000   -14921.895   -14921.895   -15071.523   -15071.523    289.46612    289.46612    69036.064    69036.064   -3342.5042   -3342.5042 
    2000   -14935.986   -14935.986   -15090.852   -15090.852    299.59781    299.59781    68823.784    68823.784   -562.61793   -562.61793 
Loop time of 20.0995 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.299 ns/day, 5.583 hours/ns, 49.752 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    | 19.706     | 19.706     | 19.706     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080511   | 0.080511   | 0.080511   |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27312    | 0.27312    | 0.27312    |   0.0 |  1.36
Other   |            | 0.04004    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5918 ave 5918 max 5918 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:  536958 ave 536958 max 536958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536958
Ave neighs/atom = 134.239
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) = 5.369 | 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 
    2000   -14935.986   -14935.986   -15090.852   -15090.852    299.59781    299.59781    68823.784    68823.784   -562.61793   -562.61793 
    3000   -14935.562   -14935.562   -15084.706   -15084.706    288.52816    288.52816    68823.047    68823.047    202.97053    202.97053 
Loop time of 22.0289 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.922 ns/day, 6.119 hours/ns, 45.395 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.609     | 21.609     | 21.609     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080127   | 0.080127   | 0.080127   |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29944    | 0.29944    | 0.29944    |   0.0 |  1.36
Other   |            | 0.03999    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5916 ave 5916 max 5916 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:  537510 ave 537510 max 537510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537510
Ave neighs/atom = 134.377
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   -14935.562   -14935.562   -15084.706   -15084.706    288.52816    288.52816    68823.047    68823.047    202.97053    202.97053 
    4000    -14937.04    -14937.04   -15089.401   -15089.401    294.75125    294.75125    68831.267    68831.267   -567.12025   -567.12025 
Loop time of 20.9606 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.122 ns/day, 5.822 hours/ns, 47.709 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.576     | 20.576     | 20.576     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082012   | 0.082012   | 0.082012   |   0.0 |  0.39
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.28257    | 0.28257    | 0.28257    |   0.0 |  1.35
Other   |            | 0.02026    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5947 ave 5947 max 5947 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:  537538 ave 537538 max 537538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537538
Ave neighs/atom = 134.385
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    -14937.04    -14937.04   -15089.401   -15089.401    294.75125    294.75125    68831.267    68831.267   -567.12025   -567.12025 
    5000   -14932.845   -14932.845   -15086.663   -15086.663    297.57167    297.57167    68820.283    68820.283    205.36049    205.36049 
Loop time of 19.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.391 ns/day, 5.465 hours/ns, 50.826 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.273     | 19.273     | 19.273     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040365   | 0.040365   | 0.040365   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32142    | 0.32142    | 0.32142    |   0.0 |  1.63
Other   |            | 0.04032    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5928 ave 5928 max 5928 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:  537576 ave 537576 max 537576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537576
Ave neighs/atom = 134.394
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 = 298.150934805992, Press = -15.0097052878694
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   -14932.845   -14932.845   -15086.663   -15086.663    297.57167    297.57167    68820.283    68820.283    205.36049    205.36049 
    6000   -14935.538   -14935.538   -15088.685   -15088.685    296.27259    296.27259    68837.397    68837.397     -572.323     -572.323 
Loop time of 19.4761 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.436 ns/day, 5.410 hours/ns, 51.345 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.088     | 19.088     | 19.088     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081944   | 0.081944   | 0.081944   |   0.0 |  0.42
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28598    | 0.28598    | 0.28598    |   0.0 |  1.47
Other   |            | 0.01994    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5905 ave 5905 max 5905 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:  537458 ave 537458 max 537458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537458
Ave neighs/atom = 134.364
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 = 293.121804600641, Press = -19.2688372349019
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   -14935.538   -14935.538   -15088.685   -15088.685    296.27259    296.27259    68837.397    68837.397     -572.323     -572.323 
    7000   -14932.767   -14932.767   -15086.939   -15086.939    298.25637    298.25637    68800.746    68800.746    590.52881    590.52881 
Loop time of 20.4687 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.221 ns/day, 5.686 hours/ns, 48.855 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.083     | 20.083     | 20.083     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082205   | 0.082205   | 0.082205   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28351    | 0.28351    | 0.28351    |   0.0 |  1.39
Other   |            | 0.01993    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5926 ave 5926 max 5926 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:  537490 ave 537490 max 537490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537490
Ave neighs/atom = 134.373
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 = 293.454054728076, Press = 3.79037347397785
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   -14932.767   -14932.767   -15086.939   -15086.939    298.25637    298.25637    68800.746    68800.746    590.52881    590.52881 
    8000   -14935.729   -14935.729   -15086.929   -15086.929    292.50765    292.50765    68858.142    68858.142    -924.0611    -924.0611 
Loop time of 21.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.987 ns/day, 6.020 hours/ns, 46.142 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.366     | 21.366     | 21.366     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040766   | 0.040766   | 0.040766   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22488    | 0.22488    | 0.22488    |   0.0 |  1.04
Other   |            | 0.0401     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5942 ave 5942 max 5942 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:  537496 ave 537496 max 537496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537496
Ave neighs/atom = 134.374
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 = 293.07458788532, Press = -6.21440935421741
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   -14935.729   -14935.729   -15086.929   -15086.929    292.50765    292.50765    68858.142    68858.142    -924.0611    -924.0611 
    9000   -14936.703   -14936.703   -15087.846   -15087.846    292.39482    292.39482    68854.118    68854.118   -971.01751   -971.01751 
Loop time of 17.3386 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.983 ns/day, 4.816 hours/ns, 57.675 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.907     | 16.907     | 16.907     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040234   | 0.040234   | 0.040234   |   0.0 |  0.23
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.35073    | 0.35073    | 0.35073    |   0.0 |  2.02
Other   |            | 0.0402     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5912 ave 5912 max 5912 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:  537396 ave 537396 max 537396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537396
Ave neighs/atom = 134.349
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 = 293.476017155533, Press = 7.94067280398453
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   -14936.703   -14936.703   -15087.846   -15087.846    292.39482    292.39482    68854.118    68854.118   -971.01751   -971.01751 
   10000   -14938.873   -14938.873   -15089.379   -15089.379    291.16492    291.16492    68714.543    68714.543    2438.2487    2438.2487 
Loop time of 20.3701 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.242 ns/day, 5.658 hours/ns, 49.092 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.025     | 20.025     | 20.025     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060246   | 0.060246   | 0.060246   |   0.0 |  0.30
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.2647     | 0.2647     | 0.2647     |   0.0 |  1.30
Other   |            | 0.02014    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5916 ave 5916 max 5916 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:  537432 ave 537432 max 537432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537432
Ave neighs/atom = 134.358
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 = 293.454127472444, Press = -3.11498484630193
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   -14938.873   -14938.873   -15089.379   -15089.379    291.16492    291.16492    68714.543    68714.543    2438.2487    2438.2487 
   11000    -14931.82    -14931.82   -15083.354   -15083.354    293.15313    293.15313    68895.737    68895.737    -1448.182    -1448.182 
Loop time of 19.1105 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.521 ns/day, 5.308 hours/ns, 52.327 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.705     | 18.705     | 18.705     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040053   | 0.040053   | 0.040053   |   0.0 |  0.21
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.34501    | 0.34501    | 0.34501    |   0.0 |  1.81
Other   |            | 0.02029    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5901 ave 5901 max 5901 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:  537692 ave 537692 max 537692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537692
Ave neighs/atom = 134.423
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 = 293.11461955767, Press = -5.99970717822745
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 
   11000    -14931.82    -14931.82   -15083.354   -15083.354    293.15313    293.15313    68895.737    68895.737    -1448.182    -1448.182 
   12000   -14938.708   -14938.708   -15088.121   -15088.121    289.05094    289.05094     68831.98     68831.98   -440.35713   -440.35713 
Loop time of 18.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.779 ns/day, 5.022 hours/ns, 55.310 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    | 17.714     | 17.714     | 17.714     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05975    | 0.05975    | 0.05975    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26588    | 0.26588    | 0.26588    |   0.0 |  1.47
Other   |            | 0.03995    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5907 ave 5907 max 5907 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:  537354 ave 537354 max 537354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537354
Ave neighs/atom = 134.339
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 = 293.207580127993, Press = 0.56550875417107
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 
   12000   -14938.708   -14938.708   -15088.121   -15088.121    289.05094    289.05094     68831.98     68831.98   -440.35713   -440.35713 
   13000    -14933.79    -14933.79   -15086.985   -15086.985    296.36647    296.36647    68800.095    68800.095    658.19631    658.19631 
Loop time of 21.3669 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.044 ns/day, 5.935 hours/ns, 46.801 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    | 20.894     | 20.894     | 20.894     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081056   | 0.081056   | 0.081056   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35116    | 0.35116    | 0.35116    |   0.0 |  1.64
Other   |            | 0.04035    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5983 ave 5983 max 5983 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:  537386 ave 537386 max 537386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537386
Ave neighs/atom = 134.346
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 = 293.248355297535, Press = -0.214344137822825
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 
   13000    -14933.79    -14933.79   -15086.985   -15086.985    296.36647    296.36647    68800.095    68800.095    658.19631    658.19631 
   14000   -14932.882   -14932.882    -15085.48    -15085.48    295.21265    295.21265    68865.981    68865.981   -904.22996   -904.22996 
Loop time of 23.2904 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.710 ns/day, 6.470 hours/ns, 42.936 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    | 22.826     | 22.826     | 22.826     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062892   | 0.062892   | 0.062892   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32162    | 0.32162    | 0.32162    |   0.0 |  1.38
Other   |            | 0.08028    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5907 ave 5907 max 5907 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:  537494 ave 537494 max 537494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537494
Ave neighs/atom = 134.374
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 = 293.176860344782, Press = -2.5323797078993
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 
   14000   -14932.882   -14932.882    -15085.48    -15085.48    295.21265    295.21265    68865.981    68865.981   -904.22996   -904.22996 
   15000   -14932.931   -14932.931   -15085.803   -15085.803    295.74076    295.74076    68828.658    68828.658    86.550708    86.550708 
Loop time of 23.4364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.687 ns/day, 6.510 hours/ns, 42.669 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    | 23.076     | 23.076     | 23.076     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060215   | 0.060215   | 0.060215   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27935    | 0.27935    | 0.27935    |   0.0 |  1.19
Other   |            | 0.02029    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5913 ave 5913 max 5913 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:  537434 ave 537434 max 537434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537434
Ave neighs/atom = 134.358
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 = 293.322836580872, Press = 0.810567971467154
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 
   15000   -14932.931   -14932.931   -15085.803   -15085.803    295.74076    295.74076    68828.658    68828.658    86.550708    86.550708 
   16000   -14933.588   -14933.588   -15087.216   -15087.216    297.20305    297.20305    68767.208    68767.208    1350.6547    1350.6547 
Loop time of 22.4837 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.843 ns/day, 6.245 hours/ns, 44.477 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.014     | 22.014     | 22.014     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060461   | 0.060461   | 0.060461   |   0.0 |  0.27
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38863    | 0.38863    | 0.38863    |   0.0 |  1.73
Other   |            | 0.02022    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5944 ave 5944 max 5944 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:  537358 ave 537358 max 537358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537358
Ave neighs/atom = 134.339
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 = 293.329556201296, Press = -2.30364538844928
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 
   16000   -14933.588   -14933.588   -15087.216   -15087.216    297.20305    297.20305    68767.208    68767.208    1350.6547    1350.6547 
   17000   -14933.997   -14933.997   -15085.542   -15085.542    293.17422    293.17422    68870.844    68870.844   -1063.3633   -1063.3633 
Loop time of 22.4687 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.845 ns/day, 6.241 hours/ns, 44.506 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.968     | 21.968     | 21.968     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04057    | 0.04057    | 0.04057    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3796     | 0.3796     | 0.3796     |   0.0 |  1.69
Other   |            | 0.08066    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5941 ave 5941 max 5941 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:  537494 ave 537494 max 537494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537494
Ave neighs/atom = 134.374
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 = 293.222339701988, Press = -1.66039058636244
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 
   17000   -14933.997   -14933.997   -15085.542   -15085.542    293.17422    293.17422    68870.844    68870.844   -1063.3633   -1063.3633 
   18000   -14933.029   -14933.029   -15087.608   -15087.608    299.04225    299.04225    68818.674    68818.674    42.652472    42.652472 
Loop time of 20.0042 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.319 ns/day, 5.557 hours/ns, 49.990 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.664     | 19.664     | 19.664     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060732   | 0.060732   | 0.060732   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25917    | 0.25917    | 0.25917    |   0.0 |  1.30
Other   |            | 0.02012    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5929 ave 5929 max 5929 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:  537384 ave 537384 max 537384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537384
Ave neighs/atom = 134.346
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 = 293.191405436817, Press = 1.57492848184062
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 
   18000   -14933.029   -14933.029   -15087.608   -15087.608    299.04225    299.04225    68818.674    68818.674    42.652472    42.652472 
   19000   -14935.296   -14935.296   -15086.889   -15086.889    293.26694    293.26694    68712.687    68712.687    2865.1728    2865.1728 
Loop time of 22.0184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.924 ns/day, 6.116 hours/ns, 45.417 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.612     | 21.612     | 21.612     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06049    | 0.06049    | 0.06049    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32566    | 0.32566    | 0.32566    |   0.0 |  1.48
Other   |            | 0.02012    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5908 ave 5908 max 5908 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:  537334 ave 537334 max 537334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537334
Ave neighs/atom = 134.333
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68824.1160108091

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0