# 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 2.863848514854908*${_u_distance}
variable latticeconst_converted equal 2.863848514854908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86384851485491
Lattice spacing in x,y,z = 2.86385 2.86385 2.86385
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022316 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23488.2210722736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23488.2210722736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23488.2210722736 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 11.9775
  ghost atom cutoff = 11.9775
  binsize = 5.98874, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.9775
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8268.405    -8268.405    -8354.488    -8354.488       333.15       333.15    23488.221    23488.221    3914.5995    3914.5995 
    1000   -8181.5529   -8181.5529   -8269.1388   -8269.1388    338.96673    338.96673    23727.426    23727.426   -1137.4389   -1137.4389 
Loop time of 94.7211 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.912 ns/day, 26.311 hours/ns, 10.557 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.077     | 94.077     | 94.077     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26209    | 0.26209    | 0.26209    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30458    | 0.30458    | 0.30458    |   0.0 |  0.32
Other   |            | 0.07701    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.216e+06 ave 1.216e+06 max 1.216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1216000
Ave neighs/atom = 608
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8181.5529   -8181.5529   -8269.1388   -8269.1388    338.96673    338.96673    23727.426    23727.426   -1137.4389   -1137.4389 
    2000    -8179.082    -8179.082   -8266.1257   -8266.1257    336.86837    336.86837    23734.939    23734.939   -1354.5442   -1354.5442 
Loop time of 100.641 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.956 hours/ns, 9.936 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.861     | 99.861     | 99.861     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26667    | 0.26667    | 0.26667    |   0.0 |  0.26
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.43396    | 0.43396    | 0.43396    |   0.0 |  0.43
Other   |            | 0.07876    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205316
Ave neighs/atom = 602.658
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8179.082    -8179.082   -8266.1257   -8266.1257    336.86837    336.86837    23734.939    23734.939   -1354.5442   -1354.5442 
    3000   -8184.0748   -8184.0748    -8266.947    -8266.947    320.72389    320.72389    23691.609    23691.609     1513.314     1513.314 
Loop time of 95.978 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.661 hours/ns, 10.419 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.496     | 95.496     | 95.496     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093685   | 0.093685   | 0.093685   |   0.0 |  0.10
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.2825     | 0.2825     | 0.2825     |   0.0 |  0.29
Other   |            | 0.1057     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20463e+06 ave 1.20463e+06 max 1.20463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204628
Ave neighs/atom = 602.314
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8184.0748   -8184.0748    -8266.947    -8266.947    320.72389    320.72389    23691.609    23691.609     1513.314     1513.314 
    4000   -8178.7587   -8178.7587   -8265.7114   -8265.7114    336.51599    336.51599    23701.379    23701.379    1125.7349    1125.7349 
Loop time of 95.7947 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.610 hours/ns, 10.439 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.082     | 95.082     | 95.082     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19448    | 0.19448    | 0.19448    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44285    | 0.44285    | 0.44285    |   0.0 |  0.46
Other   |            | 0.07581    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20598e+06 ave 1.20598e+06 max 1.20598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205978
Ave neighs/atom = 602.989
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8178.7587   -8178.7587   -8265.7114   -8265.7114    336.51599    336.51599    23701.379    23701.379    1125.7349    1125.7349 
    5000   -8183.6191   -8183.6191   -8270.0729   -8270.0729    334.58509    334.58509    23764.166    23764.166   -3979.7596   -3979.7596 
Loop time of 96.054 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.682 hours/ns, 10.411 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.225     | 95.225     | 95.225     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30454    | 0.30454    | 0.30454    |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44862    | 0.44862    | 0.44862    |   0.0 |  0.47
Other   |            | 0.07605    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20451e+06 ave 1.20451e+06 max 1.20451e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204506
Ave neighs/atom = 602.253
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 = 327.713235117728, Press = -456.611119623925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8183.6191   -8183.6191   -8270.0729   -8270.0729    334.58509    334.58509    23764.166    23764.166   -3979.7596   -3979.7596 
    6000   -8180.5807   -8180.5807   -8267.4367   -8267.4367     336.1415     336.1415    23720.894    23720.894   -550.75723   -550.75723 
Loop time of 96.0003 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.667 hours/ns, 10.417 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.26      | 95.26      | 95.26      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27362    | 0.27362    | 0.27362    |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.45042    | 0.45042    | 0.45042    |   0.0 |  0.47
Other   |            | 0.01589    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2028e+06 ave 1.2028e+06 max 1.2028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1202796
Ave neighs/atom = 601.398
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 = 333.172590670873, Press = 96.5143703617769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8180.5807   -8180.5807   -8267.4367   -8267.4367     336.1415     336.1415    23720.894    23720.894   -550.75723   -550.75723 
    7000   -8181.0612   -8181.0612   -8265.7492   -8265.7492    327.75164    327.75164    23694.973    23694.973    1511.7793    1511.7793 
Loop time of 95.0765 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.410 hours/ns, 10.518 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.157     | 94.157     | 94.157     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33386    | 0.33386    | 0.33386    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45016    | 0.45016    | 0.45016    |   0.0 |  0.47
Other   |            | 0.1359     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20519e+06 ave 1.20519e+06 max 1.20519e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205192
Ave neighs/atom = 602.596
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 = 333.116210580555, Press = 0.354306568763518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8181.0612   -8181.0612   -8265.7492   -8265.7492    327.75164    327.75164    23694.973    23694.973    1511.7793    1511.7793 
    8000   -8180.5581   -8180.5581   -8266.0662   -8266.0662    330.92531    330.92531    23710.843    23710.843    354.31322    354.31322 
Loop time of 95.0358 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.399 hours/ns, 10.522 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.266     | 94.266     | 94.266     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36395    | 0.36395    | 0.36395    |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.36015    | 0.36015    | 0.36015    |   0.0 |  0.38
Other   |            | 0.04559    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20582e+06 ave 1.20582e+06 max 1.20582e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205820
Ave neighs/atom = 602.91
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 = 332.596958418801, Press = -5.35568939033275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8180.5581   -8180.5581   -8266.0662   -8266.0662    330.92531    330.92531    23710.843    23710.843    354.31322    354.31322 
    9000   -8181.8145   -8181.8145    -8266.627    -8266.627    328.23301    328.23301    23727.727    23727.727    -1035.718    -1035.718 
Loop time of 94.7698 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.912 ns/day, 26.325 hours/ns, 10.552 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.949     | 93.949     | 93.949     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2942     | 0.2942     | 0.2942     |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.48025    | 0.48025    | 0.48025    |   0.0 |  0.51
Other   |            | 0.04584    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20567e+06 ave 1.20567e+06 max 1.20567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205668
Ave neighs/atom = 602.834
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 = 332.570525548155, Press = -4.87671317495995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8181.8145   -8181.8145    -8266.627    -8266.627    328.23301    328.23301    23727.727    23727.727    -1035.718    -1035.718 
   10000   -8178.5319   -8178.5319    -8267.658    -8267.658    344.92723    344.92723    23732.372    23732.372   -1267.6851   -1267.6851 
Loop time of 91.1304 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.948 ns/day, 25.314 hours/ns, 10.973 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.33      | 90.33      | 90.33      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3234     | 0.3234     | 0.3234     |   0.0 |  0.35
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.37113    | 0.37113    | 0.37113    |   0.0 |  0.41
Other   |            | 0.1057     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20583e+06 ave 1.20583e+06 max 1.20583e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205830
Ave neighs/atom = 602.915
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 = 333.166951427887, Press = 9.83286382804432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8178.5319   -8178.5319    -8267.658    -8267.658    344.92723    344.92723    23732.372    23732.372   -1267.6851   -1267.6851 
   11000     -8181.18     -8181.18    -8268.664    -8268.664    338.57182    338.57182    23672.369    23672.369    2798.8711    2798.8711 
Loop time of 91.1098 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.948 ns/day, 25.308 hours/ns, 10.976 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.32      | 90.32      | 90.32      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25358    | 0.25358    | 0.25358    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.50071    | 0.50071    | 0.50071    |   0.0 |  0.55
Other   |            | 0.03549    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20602e+06 ave 1.20602e+06 max 1.20602e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206020
Ave neighs/atom = 603.01
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 = 333.361719458811, Press = 5.75663308273757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -8181.18     -8181.18    -8268.664    -8268.664    338.57182    338.57182    23672.369    23672.369    2798.8711    2798.8711 
   12000   -8184.4799   -8184.4799    -8268.822    -8268.822    326.41286    326.41286    23703.891    23703.891    385.79925    385.79925 
Loop time of 84.35 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.431 hours/ns, 11.855 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.71      | 83.71      | 83.71      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22366    | 0.22366    | 0.22366    |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37046    | 0.37046    | 0.37046    |   0.0 |  0.44
Other   |            | 0.04549    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20793e+06 ave 1.20793e+06 max 1.20793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1207932
Ave neighs/atom = 603.966
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 = 333.566296927908, Press = -11.8369925117935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8184.4799   -8184.4799    -8268.822    -8268.822    326.41286    326.41286    23703.891    23703.891    385.79925    385.79925 
   13000    -8178.563    -8178.563   -8266.2046   -8266.2046    339.18204    339.18204    23745.795    23745.795   -1993.9838   -1993.9838 
Loop time of 84.8606 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.16      | 84.16      | 84.16      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28322    | 0.28322    | 0.28322    |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.38174    | 0.38174    | 0.38174    |   0.0 |  0.45
Other   |            | 0.03557    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20656e+06 ave 1.20656e+06 max 1.20656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206558
Ave neighs/atom = 603.279
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 = 333.471968744126, Press = 0.234905631256879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8178.563    -8178.563   -8266.2046   -8266.2046    339.18204    339.18204    23745.795    23745.795   -1993.9838   -1993.9838 
   14000   -8181.8691   -8181.8691   -8267.2465   -8267.2465    330.41956    330.41956    23710.037    23710.037    267.77592    267.77592 
Loop time of 86.2041 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.002 ns/day, 23.946 hours/ns, 11.600 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.725     | 85.725     | 85.725     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20284    | 0.20284    | 0.20284    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26008    | 0.26008    | 0.26008    |   0.0 |  0.30
Other   |            | 0.01572    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20455e+06 ave 1.20455e+06 max 1.20455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204546
Ave neighs/atom = 602.273
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 = 333.453430243878, Press = 6.41759104865317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8181.8691   -8181.8691   -8267.2465   -8267.2465    330.41956    330.41956    23710.037    23710.037    267.77592    267.77592 
   15000   -8177.4856   -8177.4856    -8265.869    -8265.869    342.05306    342.05306    23699.595    23699.595    1313.6124    1313.6124 
Loop time of 80.602 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.072 ns/day, 22.389 hours/ns, 12.407 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.881     | 79.881     | 79.881     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23366    | 0.23366    | 0.23366    |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.47175    | 0.47175    | 0.47175    |   0.0 |  0.59
Other   |            | 0.01579    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20614e+06 ave 1.20614e+06 max 1.20614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206136
Ave neighs/atom = 603.068
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 = 333.507762845186, Press = -2.08006558016391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8177.4856   -8177.4856    -8265.869    -8265.869    342.05306    342.05306    23699.595    23699.595    1313.6124    1313.6124 
   16000   -8182.8918   -8182.8918   -8268.5624   -8268.5624     331.5538     331.5538    23714.403    23714.403   -270.16912   -270.16912 
Loop time of 79.0465 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.093 ns/day, 21.957 hours/ns, 12.651 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.487     | 78.487     | 78.487     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25334    | 0.25334    | 0.25334    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25081    | 0.25081    | 0.25081    |   0.0 |  0.32
Other   |            | 0.05574    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20637e+06 ave 1.20637e+06 max 1.20637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206366
Ave neighs/atom = 603.183
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 = 333.551039796788, Press = -2.50356771496799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8182.8918   -8182.8918   -8268.5624   -8268.5624     331.5538     331.5538    23714.403    23714.403   -270.16912   -270.16912 
   17000   -8185.1607   -8185.1607   -8269.1369   -8269.1369    324.99662    324.99662    23720.516    23720.516   -856.27772   -856.27772 
Loop time of 80.5055 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.073 ns/day, 22.363 hours/ns, 12.422 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.049     | 80.049     | 80.049     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.163      | 0.163      | 0.163      |   0.0 |  0.20
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.25101    | 0.25101    | 0.25101    |   0.0 |  0.31
Other   |            | 0.04232    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20588e+06 ave 1.20588e+06 max 1.20588e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205878
Ave neighs/atom = 602.939
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 = 333.415441424514, Press = 0.801942858997532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8185.1607   -8185.1607   -8269.1369   -8269.1369    324.99662    324.99662    23720.516    23720.516   -856.27772   -856.27772 
   18000   -8179.2788   -8179.2788   -8267.8345   -8267.8345    342.71959    342.71959    23709.324    23709.324    307.38447    307.38447 
Loop time of 76.7467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.126 ns/day, 21.319 hours/ns, 13.030 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.177     | 76.177     | 76.177     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17326    | 0.17326    | 0.17326    |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35047    | 0.35047    | 0.35047    |   0.0 |  0.46
Other   |            | 0.04577    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206324
Ave neighs/atom = 603.162
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 = 333.212046785251, Press = 2.36928172901457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8179.2788   -8179.2788   -8267.8345   -8267.8345    342.71959    342.71959    23709.324    23709.324    307.38447    307.38447 
   19000   -8182.9633   -8182.9633   -8268.6552   -8268.6552    331.63644    331.63644    23676.277    23676.277    2399.0985    2399.0985 
Loop time of 68.825 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.255 ns/day, 19.118 hours/ns, 14.530 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.349     | 68.349     | 68.349     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19302    | 0.19302    | 0.19302    |   0.0 |  0.28
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19083    | 0.19083    | 0.19083    |   0.0 |  0.28
Other   |            | 0.09178    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2062e+06 ave 1.2062e+06 max 1.2062e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206196
Ave neighs/atom = 603.098
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 = 333.115162198365, Press = -3.74752572878188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8182.9633   -8182.9633   -8268.6552   -8268.6552    331.63644    331.63644    23676.277    23676.277    2399.0985    2399.0985 
   20000   -8180.3339   -8180.3339   -8265.9233   -8265.9233    331.23984    331.23984    23758.836    23758.836   -3000.5176   -3000.5176 
Loop time of 68.4024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.263 ns/day, 19.001 hours/ns, 14.619 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.864     | 67.864     | 67.864     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28011    | 0.28011    | 0.28011    |   0.0 |  0.41
Other   |            | 0.07573    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206874
Ave neighs/atom = 603.437
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 = 333.306489634944, Press = -4.40841506953026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8180.3339   -8180.3339   -8265.9233   -8265.9233    331.23984    331.23984    23758.836    23758.836   -3000.5176   -3000.5176 
   21000    -8184.247    -8184.247   -8266.5409   -8266.5409    318.48586    318.48586    23722.754    23722.754   -693.95313   -693.95313 
Loop time of 66.4559 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.300 ns/day, 18.460 hours/ns, 15.048 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.998     | 65.998     | 65.998     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14266    | 0.14266    | 0.14266    |   0.0 |  0.21
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29981    | 0.29981    | 0.29981    |   0.0 |  0.45
Other   |            | 0.01545    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20328e+06 ave 1.20328e+06 max 1.20328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1203276
Ave neighs/atom = 601.638
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 = 333.217613215625, Press = 4.69896468597953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8184.247    -8184.247   -8266.5409   -8266.5409    318.48586    318.48586    23722.754    23722.754   -693.95313   -693.95313 
   22000   -8180.7281   -8180.7281   -8267.6286   -8267.6286    336.31364    336.31364    23693.106    23693.106    1448.5606    1448.5606 
Loop time of 67.2002 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.286 ns/day, 18.667 hours/ns, 14.881 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.772     | 66.772     | 66.772     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18306    | 0.18306    | 0.18306    |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22978    | 0.22978    | 0.22978    |   0.0 |  0.34
Other   |            | 0.01563    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20442e+06 ave 1.20442e+06 max 1.20442e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204420
Ave neighs/atom = 602.21
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23713.3287213446

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0