# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.9200000882148758*${_u_distance}
variable latticeconst_converted equal 3.9200000882148758*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000008821488
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204279 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60236.2920666355    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2920666355*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2920666355 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22928.467   -22928.467       -23080       -23080       293.15       293.15    60236.292    60236.292    2686.9048    2686.9048 
    1000   -22762.338   -22762.338   -22921.791   -22921.791    308.47338    308.47338    60596.262    60596.262    2500.9745    2500.9745 
Loop time of 13.6465 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.279 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.09      | 13.09      | 13.09      |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15976    | 0.15976    | 0.15976    |   0.0 |  1.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.31665    | 0.31665    | 0.31665    |   0.0 |  2.32
Other   |            | 0.07976    |            |       |  0.58

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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22762.338   -22762.338   -22921.791   -22921.791    308.47338    308.47338    60596.262    60596.262    2500.9745    2500.9745 
    2000    -22773.19    -22773.19   -22922.922   -22922.922    289.66582    289.66582    60641.887    60641.887    322.91064    322.91064 
Loop time of 18.1621 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.757 ns/day, 5.045 hours/ns, 55.060 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.504     | 17.504     | 17.504     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1403     | 0.1403     | 0.1403     |   0.0 |  0.77
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43778    | 0.43778    | 0.43778    |   0.0 |  2.41
Other   |            | 0.07962    |            |       |  0.44

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:  407922 ave 407922 max 407922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407922
Ave neighs/atom = 101.981
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22773.19    -22773.19   -22922.922   -22922.922    289.66582    289.66582    60641.887    60641.887    322.91064    322.91064 
    3000   -22773.166   -22773.166   -22930.282   -22930.282    303.95245    303.95245    60610.798    60610.798    1112.5629    1112.5629 
Loop time of 17.9882 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.803 ns/day, 4.997 hours/ns, 55.592 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.611     | 17.611     | 17.611     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079606   | 0.079606   | 0.079606   |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27786    | 0.27786    | 0.27786    |   0.0 |  1.54
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:  405948 ave 405948 max 405948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405948
Ave neighs/atom = 101.487
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22773.166   -22773.166   -22930.282   -22930.282    303.95245    303.95245    60610.798    60610.798    1112.5629    1112.5629 
    4000   -22765.144   -22765.144   -22920.586   -22920.586    300.71292    300.71292    60683.195    60683.195   -1028.8982   -1028.8982 
Loop time of 18.2126 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.744 ns/day, 5.059 hours/ns, 54.907 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.745     | 17.745     | 17.745     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059322   | 0.059322   | 0.059322   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34882    | 0.34882    | 0.34882    |   0.0 |  1.92
Other   |            | 0.05978    |            |       |  0.33

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:  406288 ave 406288 max 406288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406288
Ave neighs/atom = 101.572
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22765.144   -22765.144   -22920.586   -22920.586    300.71292    300.71292    60683.195    60683.195   -1028.8982   -1028.8982 
    5000   -22775.162   -22775.162   -22927.397   -22927.397    294.50874    294.50874     60652.48     60652.48   -502.10671   -502.10671 
Loop time of 17.8226 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.848 ns/day, 4.951 hours/ns, 56.108 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.314     | 17.314     | 17.314     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09936    | 0.09936    | 0.09936    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3899     | 0.3899     | 0.3899     |   0.0 |  2.19
Other   |            | 0.01959    |            |       |  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:  404728 ave 404728 max 404728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404728
Ave neighs/atom = 101.182
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 = 286.234225768633, Press = 28.9052395840734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22775.162   -22775.162   -22927.397   -22927.397    294.50874    294.50874     60652.48     60652.48   -502.10671   -502.10671 
    6000   -22770.318   -22770.318   -22921.672   -22921.672    292.80409    292.80409    60672.836    60672.836    -932.2789    -932.2789 
Loop time of 17.7738 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.861 ns/day, 4.937 hours/ns, 56.263 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.212     | 17.212     | 17.212     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03966    | 0.03966    | 0.03966    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4826     | 0.4826     | 0.4826     |   0.0 |  2.72
Other   |            | 0.03961    |            |       |  0.22

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:  405164 ave 405164 max 405164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405164
Ave neighs/atom = 101.291
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 = 292.37968742867, Press = 20.2083655575935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22770.318   -22770.318   -22921.672   -22921.672    292.80409    292.80409    60672.836    60672.836    -932.2789    -932.2789 
    7000   -22774.313   -22774.313   -22924.589   -22924.589    290.71866    290.71866    60702.668    60702.668     -2532.68     -2532.68 
Loop time of 18.5081 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.668 ns/day, 5.141 hours/ns, 54.030 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.796     | 17.796     | 17.796     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20061    | 0.20061    | 0.20061    |   0.0 |  1.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42188    | 0.42188    | 0.42188    |   0.0 |  2.28
Other   |            | 0.09007    |            |       |  0.49

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:  405804 ave 405804 max 405804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405804
Ave neighs/atom = 101.451
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 = 293.08843541597, Press = 17.8248318267732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22774.313   -22774.313   -22924.589   -22924.589    290.71866    290.71866    60702.668    60702.668     -2532.68     -2532.68 
    8000   -22770.959   -22770.959   -22921.091   -22921.091    290.44219    290.44219    60708.421    60708.421   -2471.9364   -2471.9364 
Loop time of 18.5338 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.662 ns/day, 5.148 hours/ns, 53.955 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.008     | 18.008     | 18.008     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080072   | 0.080072   | 0.080072   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38546    | 0.38546    | 0.38546    |   0.0 |  2.08
Other   |            | 0.05999    |            |       |  0.32

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:  404036 ave 404036 max 404036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404036
Ave neighs/atom = 101.009
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 = 293.011544044708, Press = 18.50297988546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22770.959   -22770.959   -22921.091   -22921.091    290.44219    290.44219    60708.421    60708.421   -2471.9364   -2471.9364 
    9000   -22777.268   -22777.268   -22928.427   -22928.427    292.42715    292.42715    60662.871    60662.871   -1036.1737   -1036.1737 
Loop time of 17.5404 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.926 ns/day, 4.872 hours/ns, 57.011 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.138     | 17.138     | 17.138     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039409   | 0.039409   | 0.039409   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32333    | 0.32333    | 0.32333    |   0.0 |  1.84
Other   |            | 0.03971    |            |       |  0.23

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:  404788 ave 404788 max 404788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404788
Ave neighs/atom = 101.197
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 = 292.902870332455, Press = 13.7312328737079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22777.268   -22777.268   -22928.427   -22928.427    292.42715    292.42715    60662.871    60662.871   -1036.1737   -1036.1737 
   10000   -22770.512   -22770.512   -22923.674   -22923.674     296.3016     296.3016    60667.224    60667.224   -731.50794   -731.50794 
Loop time of 18.3916 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.698 ns/day, 5.109 hours/ns, 54.373 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.797     | 17.797     | 17.797     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099786   | 0.099786   | 0.099786   |   0.0 |  0.54
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.435      | 0.435      | 0.435      |   0.0 |  2.37
Other   |            | 0.05966    |            |       |  0.32

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:  404548 ave 404548 max 404548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404548
Ave neighs/atom = 101.137
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 = 292.904495926026, Press = 7.52376530711466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22770.512   -22770.512   -22923.674   -22923.674     296.3016     296.3016    60667.224    60667.224   -731.50794   -731.50794 
   11000   -22771.152   -22771.152   -22920.651   -22920.651    289.21497    289.21497    60676.508    60676.508   -874.80623   -874.80623 
Loop time of 18.1903 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.750 ns/day, 5.053 hours/ns, 54.974 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.706     | 17.706     | 17.706     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0396     | 0.0396     | 0.0396     |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4051     | 0.4051     | 0.4051     |   0.0 |  2.23
Other   |            | 0.03972    |            |       |  0.22

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:  405372 ave 405372 max 405372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405372
Ave neighs/atom = 101.343
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 = 292.782401431132, Press = 5.76045333114977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22771.152   -22771.152   -22920.651   -22920.651    289.21497    289.21497    60676.508    60676.508   -874.80623   -874.80623 
   12000   -22775.922   -22775.922    -22929.44    -22929.44     296.9922     296.9922    60626.039    60626.039    563.42925    563.42925 
Loop time of 18.3513 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.708 ns/day, 5.098 hours/ns, 54.492 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.865     | 17.865     | 17.865     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079858   | 0.079858   | 0.079858   |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34353    | 0.34353    | 0.34353    |   0.0 |  1.87
Other   |            | 0.06238    |            |       |  0.34

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:  405114 ave 405114 max 405114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405114
Ave neighs/atom = 101.278
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 = 292.652840657767, Press = 7.55776634607376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22775.922   -22775.922    -22929.44    -22929.44     296.9922     296.9922    60626.039    60626.039    563.42925    563.42925 
   13000    -22763.54    -22763.54   -22918.754   -22918.754    300.27254    300.27254    60656.928    60656.928    294.28857    294.28857 
Loop time of 18.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.707 ns/day, 5.098 hours/ns, 54.484 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.891     | 17.891     | 17.891     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079367   | 0.079367   | 0.079367   |   0.0 |  0.43
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.36377    | 0.36377    | 0.36377    |   0.0 |  1.98
Other   |            | 0.01958    |            |       |  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:  405552 ave 405552 max 405552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405552
Ave neighs/atom = 101.388
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 = 292.778233813558, Press = 5.85036515072867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -22763.54    -22763.54   -22918.754   -22918.754    300.27254    300.27254    60656.928    60656.928    294.28857    294.28857 
   14000    -22774.05    -22774.05   -22926.178   -22926.178     294.3015     294.3015      60627.4      60627.4    889.69105    889.69105 
Loop time of 21.9077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.944 ns/day, 6.085 hours/ns, 45.646 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.32      | 21.32      | 21.32      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079021   | 0.079021   | 0.079021   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46855    | 0.46855    | 0.46855    |   0.0 |  2.14
Other   |            | 0.03976    |            |       |  0.18

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:  406394 ave 406394 max 406394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406394
Ave neighs/atom = 101.599
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.759893049387, Press = 9.00904518791213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -22774.05    -22774.05   -22926.178   -22926.178     294.3015     294.3015      60627.4      60627.4    889.69105    889.69105 
   15000   -22767.483   -22767.483    -22921.79    -22921.79    298.51708    298.51708    60610.511    60610.511      2068.41      2068.41 
Loop time of 21.4594 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.026 ns/day, 5.961 hours/ns, 46.600 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.796     | 20.796     | 20.796     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11962    | 0.11962    | 0.11962    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4834     | 0.4834     | 0.4834     |   0.0 |  2.25
Other   |            | 0.06003    |            |       |  0.28

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:  405870 ave 405870 max 405870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405870
Ave neighs/atom = 101.468
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 = 292.87909349535, Press = 6.55264047933694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22767.483   -22767.483    -22921.79    -22921.79    298.51708    298.51708    60610.511    60610.511      2068.41      2068.41 
   16000    -22775.45    -22775.45   -22926.301   -22926.301    291.83142    291.83142    60609.499    60609.499    1618.1406    1618.1406 
Loop time of 21.1553 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.084 ns/day, 5.876 hours/ns, 47.269 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.538     | 20.538     | 20.538     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07934    | 0.07934    | 0.07934    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48144    | 0.48144    | 0.48144    |   0.0 |  2.28
Other   |            | 0.05634    |            |       |  0.27

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:  406736 ave 406736 max 406736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406736
Ave neighs/atom = 101.684
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 = 292.971455863573, Press = 4.12161754277944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -22775.45    -22775.45   -22926.301   -22926.301    291.83142    291.83142    60609.499    60609.499    1618.1406    1618.1406 
   17000   -22773.951   -22773.951   -22925.086   -22925.086    292.38127    292.38127    60630.082    60630.082    860.91514    860.91514 
Loop time of 21.5656 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.006 ns/day, 5.990 hours/ns, 46.370 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.991     | 20.991     | 20.991     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15616    | 0.15616    | 0.15616    |   0.0 |  0.72
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37854    | 0.37854    | 0.37854    |   0.0 |  1.76
Other   |            | 0.03985    |            |       |  0.18

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:  406150 ave 406150 max 406150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406150
Ave neighs/atom = 101.537
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 = 293.032862443065, Press = 3.49204452760097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22773.951   -22773.951   -22925.086   -22925.086    292.38127    292.38127    60630.082    60630.082    860.91514    860.91514 
   18000   -22775.146   -22775.146   -22926.951   -22926.951    293.67756    293.67756    60596.057    60596.057    2238.6718    2238.6718 
Loop time of 21.5943 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.001 ns/day, 5.998 hours/ns, 46.308 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.993     | 20.993     | 20.993     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059881   | 0.059881   | 0.059881   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46102    | 0.46102    | 0.46102    |   0.0 |  2.13
Other   |            | 0.08015    |            |       |  0.37

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:  406194 ave 406194 max 406194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406194
Ave neighs/atom = 101.549
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.076909947569, Press = 1.77816147515061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22775.146   -22775.146   -22926.951   -22926.951    293.67756    293.67756    60596.057    60596.057    2238.6718    2238.6718 
   19000   -22773.424   -22773.424   -22924.068   -22924.068     291.4305     291.4305    60583.272    60583.272     3030.402     3030.402 
Loop time of 21.6141 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.944     | 20.944     | 20.944     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15032    | 0.15032    | 0.15032    |   0.0 |  0.70
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44348    | 0.44348    | 0.44348    |   0.0 |  2.05
Other   |            | 0.07601    |            |       |  0.35

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:  406522 ave 406522 max 406522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406522
Ave neighs/atom = 101.63
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 = 292.973063530722, Press = 0.829352313019398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22773.424   -22773.424   -22924.068   -22924.068     291.4305     291.4305    60583.272    60583.272     3030.402     3030.402 
   20000   -22772.318   -22772.318   -22922.354   -22922.354    290.25644    290.25644    60617.871    60617.871    1618.4616    1618.4616 
Loop time of 20.9295 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.128 ns/day, 5.814 hours/ns, 47.779 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.344     | 20.344     | 20.344     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44515    | 0.44515    | 0.44515    |   0.0 |  2.13
Other   |            | 0.04011    |            |       |  0.19

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:  407442 ave 407442 max 407442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407442
Ave neighs/atom = 101.861
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 = 292.980832111877, Press = 0.294776094274453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22772.318   -22772.318   -22922.354   -22922.354    290.25644    290.25644    60617.871    60617.871    1618.4616    1618.4616 
   21000   -22774.891   -22774.891   -22927.437   -22927.437    295.11229    295.11229    60635.432    60635.432    328.65346    328.65346 
Loop time of 22.1238 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.905 ns/day, 6.145 hours/ns, 45.200 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.532     | 21.532     | 21.532     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080463   | 0.080463   | 0.080463   |   0.0 |  0.36
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.45142    | 0.45142    | 0.45142    |   0.0 |  2.04
Other   |            | 0.05982    |            |       |  0.27

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:  406606 ave 406606 max 406606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406606
Ave neighs/atom = 101.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.877987029761, Press = -0.0703342439222679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22774.891   -22774.891   -22927.437   -22927.437    295.11229    295.11229    60635.432    60635.432    328.65346    328.65346 
   22000   -22774.216   -22774.216   -22924.958   -22924.958    291.62064    291.62064    60641.597    60641.597    213.71835    213.71835 
Loop time of 21.5699 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.006 ns/day, 5.992 hours/ns, 46.361 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.084     | 21.084     | 21.084     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059928   | 0.059928   | 0.059928   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40567    | 0.40567    | 0.40567    |   0.0 |  1.88
Other   |            | 0.01986    |            |       |  0.09

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:  405372 ave 405372 max 405372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405372
Ave neighs/atom = 101.343
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 = 292.947427223946, Press = 0.924210014438058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22774.216   -22774.216   -22924.958   -22924.958    291.62064    291.62064    60641.597    60641.597    213.71835    213.71835 
   23000    -22776.51    -22776.51   -22926.502   -22926.502    290.16857    290.16857    60623.218    60623.218    909.57286    909.57286 
Loop time of 21.7947 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.964 ns/day, 6.054 hours/ns, 45.883 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.203     | 21.203     | 21.203     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14002    | 0.14002    | 0.14002    |   0.0 |  0.64
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41128    | 0.41128    | 0.41128    |   0.0 |  1.89
Other   |            | 0.04011    |            |       |  0.18

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:  405604 ave 405604 max 405604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405604
Ave neighs/atom = 101.401
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 = 293.030346690497, Press = 1.34039493580089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -22776.51    -22776.51   -22926.502   -22926.502    290.16857    290.16857    60623.218    60623.218    909.57286    909.57286 
   24000   -22766.778   -22766.778   -22921.632   -22921.632    299.57444    299.57444    60652.928    60652.928    191.59291    191.59291 
Loop time of 21.5233 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.014 ns/day, 5.979 hours/ns, 46.461 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.954     | 20.954     | 20.954     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04965    | 0.04965    | 0.04965    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43969    | 0.43969    | 0.43969    |   0.0 |  2.04
Other   |            | 0.07987    |            |       |  0.37

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:  405942 ave 405942 max 405942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405942
Ave neighs/atom = 101.486
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 = 293.067691925208, Press = 1.56569573194268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22766.778   -22766.778   -22921.632   -22921.632    299.57444    299.57444    60652.928    60652.928    191.59291    191.59291 
   25000   -22773.961   -22773.961   -22924.501   -22924.501    291.22954    291.22954    60631.861    60631.861    691.00848    691.00848 
Loop time of 20.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.216 ns/day, 5.693 hours/ns, 48.792 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.952     | 19.952     | 19.952     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099921   | 0.099921   | 0.099921   |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34358    | 0.34358    | 0.34358    |   0.0 |  1.68
Other   |            | 0.09979    |            |       |  0.49

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:  405792 ave 405792 max 405792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405792
Ave neighs/atom = 101.448
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 = 293.200073713545, Press = 1.07967004384662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22773.961   -22773.961   -22924.501   -22924.501    291.22954    291.22954    60631.861    60631.861    691.00848    691.00848 
   26000   -22771.692   -22771.692   -22923.395   -22923.395    293.47822    293.47822    60620.224    60620.224    1360.1212    1360.1212 
Loop time of 20.5621 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.202 ns/day, 5.712 hours/ns, 48.633 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.06      | 20.06      | 20.06      |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12997    | 0.12997    | 0.12997    |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31284    | 0.31284    | 0.31284    |   0.0 |  1.52
Other   |            | 0.05971    |            |       |  0.29

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:  406350 ave 406350 max 406350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406350
Ave neighs/atom = 101.588
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 = 293.200122552941, Press = 0.681241137662172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22771.692   -22771.692   -22923.395   -22923.395    293.47822    293.47822    60620.224    60620.224    1360.1212    1360.1212 
   27000   -22767.209   -22767.209   -22919.161   -22919.161    293.96037    293.96037    60639.408    60639.408    989.83805    989.83805 
Loop time of 19.9671 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.327 ns/day, 5.546 hours/ns, 50.082 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.453     | 19.453     | 19.453     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13487    | 0.13487    | 0.13487    |   0.0 |  0.68
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35969    | 0.35969    | 0.35969    |   0.0 |  1.80
Other   |            | 0.01984    |            |       |  0.10

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:  406640 ave 406640 max 406640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406640
Ave neighs/atom = 101.66
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 = 293.32380601806, Press = -0.446728488333483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22767.209   -22767.209   -22919.161   -22919.161    293.96037    293.96037    60639.408    60639.408    989.83805    989.83805 
   28000   -22774.971   -22774.971   -22926.813   -22926.813    293.74882    293.74882    60604.036    60604.036    1776.4894    1776.4894 
Loop time of 19.3314 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.469 ns/day, 5.370 hours/ns, 51.729 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.838     | 18.838     | 18.838     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069852   | 0.069852   | 0.069852   |   0.0 |  0.36
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.32336    | 0.32336    | 0.32336    |   0.0 |  1.67
Other   |            | 0.1        |            |       |  0.52

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:  406688 ave 406688 max 406688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406688
Ave neighs/atom = 101.672
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
60648.2212961506

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0