# 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 3.6390298828482632*${_u_distance}
variable latticeconst_converted equal 3.6390298828482632*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63902988284826
Lattice spacing in x,y,z = 3.63903 3.63903 3.63903
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3903 36.3903 36.3903)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000562191 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48189.9932835559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*1*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48189.9932835559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48189.9932835559 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13518.668   -13518.668   -13690.877   -13690.877       333.15       333.15    48189.993    48189.993    3816.9207    3816.9207 
    1000   -13334.563   -13334.563   -13511.264   -13511.264    341.83994    341.83994    48598.489    48598.489    -760.7022    -760.7022 
Loop time of 26.3186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.283 ns/day, 7.311 hours/ns, 37.996 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.923     | 25.923     | 25.923     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1319     | 0.1319     | 0.1319     |   0.0 |  0.50
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.20236    | 0.20236    | 0.20236    |   0.0 |  0.77
Other   |            | 0.06123    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13334.563   -13334.563   -13511.264   -13511.264    341.83994    341.83994    48598.489    48598.489    -760.7022    -760.7022 
    2000   -13348.621   -13348.621   -13514.162   -13514.162    320.25063    320.25063    48488.708    48488.708    1923.3703    1923.3703 
Loop time of 32.7226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.254     | 32.254     | 32.254     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18316    | 0.18316    | 0.18316    |   0.0 |  0.56
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26336    | 0.26336    | 0.26336    |   0.0 |  0.80
Other   |            | 0.02159    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710210 ave 710210 max 710210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710210
Ave neighs/atom = 177.553
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13348.621   -13348.621   -13514.162   -13514.162    320.25063    320.25063    48488.708    48488.708    1923.3703    1923.3703 
    3000   -13341.813   -13341.813   -13512.799   -13512.799    330.78486    330.78486    48529.387    48529.387    859.84532    859.84532 
Loop time of 34.7604 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.486 ns/day, 9.656 hours/ns, 28.768 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.301     | 34.301     | 34.301     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.33
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32425    | 0.32425    | 0.32425    |   0.0 |  0.93
Other   |            | 0.02131    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711244 ave 711244 max 711244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711244
Ave neighs/atom = 177.811
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13341.813   -13341.813   -13512.799   -13512.799    330.78486    330.78486    48529.387    48529.387    859.84532    859.84532 
    4000    -13345.29    -13345.29   -13516.596   -13516.596    331.40238    331.40238    48607.857    48607.857   -1730.5912   -1730.5912 
Loop time of 36.0866 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.316     | 35.316     | 35.316     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19426    | 0.19426    | 0.19426    |   0.0 |  0.54
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55505    | 0.55505    | 0.55505    |   0.0 |  1.54
Other   |            | 0.0215     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710856 ave 710856 max 710856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710856
Ave neighs/atom = 177.714
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13345.29    -13345.29   -13516.596   -13516.596    331.40238    331.40238    48607.857    48607.857   -1730.5912   -1730.5912 
    5000   -13345.307   -13345.307   -13516.418   -13516.418    331.02551    331.02551    48573.257    48573.257   -533.15651   -533.15651 
Loop time of 41.6017 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.556 hours/ns, 24.037 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    | 40.938     | 40.938     | 40.938     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21426    | 0.21426    | 0.21426    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42741    | 0.42741    | 0.42741    |   0.0 |  1.03
Other   |            | 0.0216     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709960 ave 709960 max 709960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709960
Ave neighs/atom = 177.49
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 = 331.788909117277, Press = -608.116758858426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13345.307   -13345.307   -13516.418   -13516.418    331.02551    331.02551    48573.257    48573.257   -533.15651   -533.15651 
    6000   -13342.518   -13342.518   -13513.059   -13513.059    329.92423    329.92423    48556.683    48556.683    112.03866    112.03866 
Loop time of 40.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.116 ns/day, 11.342 hours/ns, 24.491 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.252     | 40.252     | 40.252     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074551   | 0.074551   | 0.074551   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41147    | 0.41147    | 0.41147    |   0.0 |  1.01
Other   |            | 0.09212    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710424 ave 710424 max 710424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710424
Ave neighs/atom = 177.606
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 = 332.500573350395, Press = -17.5640650387168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13342.518   -13342.518   -13513.059   -13513.059    329.92423    329.92423    48556.683    48556.683    112.03866    112.03866 
    7000   -13346.923   -13346.923   -13514.182   -13514.182    323.57283    323.57283    48524.363    48524.363    729.11007    729.11007 
Loop time of 44.2593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.294 hours/ns, 22.594 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.655     | 43.655     | 43.655     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093954   | 0.093954   | 0.093954   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45053    | 0.45053    | 0.45053    |   0.0 |  1.02
Other   |            | 0.06013    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710348 ave 710348 max 710348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710348
Ave neighs/atom = 177.587
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 = 333.097784975009, Press = -25.0695652726734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13346.923   -13346.923   -13514.182   -13514.182    323.57283    323.57283    48524.363    48524.363    729.11007    729.11007 
    8000   -13340.606   -13340.606   -13518.071   -13518.071    343.31809    343.31809    48546.981    48546.981    81.505177    81.505177 
Loop time of 45.5865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.895 ns/day, 12.663 hours/ns, 21.936 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    | 44.928     | 44.928     | 44.928     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12597    | 0.12597    | 0.12597    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43021    | 0.43021    | 0.43021    |   0.0 |  0.94
Other   |            | 0.102      |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710742 ave 710742 max 710742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710742
Ave neighs/atom = 177.685
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 = 333.118331930165, Press = 13.8346834736087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13340.606   -13340.606   -13518.071   -13518.071    343.31809    343.31809    48546.981    48546.981    81.505177    81.505177 
    9000   -13346.337   -13346.337   -13517.259   -13517.259    330.66067    330.66067    48577.634    48577.634   -902.78829   -902.78829 
Loop time of 46.9908 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.121     | 46.121     | 46.121     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21481    | 0.21481    | 0.21481    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61337    | 0.61337    | 0.61337    |   0.0 |  1.31
Other   |            | 0.04179    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710694 ave 710694 max 710694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710694
Ave neighs/atom = 177.673
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 = 333.10343547081, Press = -10.1617482247915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13346.337   -13346.337   -13517.259   -13517.259    330.66067    330.66067    48577.634    48577.634   -902.78829   -902.78829 
   10000   -13342.336   -13342.336   -13512.636   -13512.636    329.45697    329.45697    48515.616    48515.616    1212.7964    1212.7964 
Loop time of 46.6139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.705     | 45.705     | 45.705     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27502    | 0.27502    | 0.27502    |   0.0 |  0.59
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.59221    | 0.59221    | 0.59221    |   0.0 |  1.27
Other   |            | 0.04187    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710008 ave 710008 max 710008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710008
Ave neighs/atom = 177.502
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 = 332.636937179491, Press = -7.01563828820267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13342.336   -13342.336   -13512.636   -13512.636    329.45697    329.45697    48515.616    48515.616    1212.7964    1212.7964 
   11000   -13348.679   -13348.679   -13519.457   -13519.457    330.38146    330.38146     48591.33     48591.33   -1433.0722   -1433.0722 
Loop time of 47.3205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.826 ns/day, 13.145 hours/ns, 21.133 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.592     | 46.592     | 46.592     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17437    | 0.17437    | 0.17437    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4725     | 0.4725     | 0.4725     |   0.0 |  1.00
Other   |            | 0.08192    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710772 ave 710772 max 710772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710772
Ave neighs/atom = 177.693
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 = 332.670499806632, Press = -3.98969774794502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13348.679   -13348.679   -13519.457   -13519.457    330.38146    330.38146     48591.33     48591.33   -1433.0722   -1433.0722 
   12000   -13341.786   -13341.786     -13514.6     -13514.6    334.32157    334.32157    48546.746    48546.746    240.40236    240.40236 
Loop time of 47.4223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.822 ns/day, 13.173 hours/ns, 21.087 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.644     | 46.644     | 46.644     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15443    | 0.15443    | 0.15443    |   0.0 |  0.33
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.54212    | 0.54212    | 0.54212    |   0.0 |  1.14
Other   |            | 0.08194    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709964 ave 709964 max 709964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709964
Ave neighs/atom = 177.491
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 = 332.745512142546, Press = -12.7539053943302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13341.786   -13341.786     -13514.6     -13514.6    334.32157    334.32157    48546.746    48546.746    240.40236    240.40236 
   13000   -13345.072   -13345.072   -13517.668   -13517.668    333.89797    333.89797    48489.129    48489.129    1767.6516    1767.6516 
Loop time of 46.7374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.983 hours/ns, 21.396 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.798     | 45.798     | 45.798     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17444    | 0.17444    | 0.17444    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.67322    | 0.67322    | 0.67322    |   0.0 |  1.44
Other   |            | 0.09197    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710416 ave 710416 max 710416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710416
Ave neighs/atom = 177.604
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 = 333.03288932957, Press = 1.94510941590912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13345.072   -13345.072   -13517.668   -13517.668    333.89797    333.89797    48489.129    48489.129    1767.6516    1767.6516 
   14000   -13346.155   -13346.155   -13517.185   -13517.185    330.86957    330.86957    48625.985    48625.985     -2290.15     -2290.15 
Loop time of 44.3932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.775     | 43.775     | 43.775     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13451    | 0.13451    | 0.13451    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44161    | 0.44161    | 0.44161    |   0.0 |  0.99
Other   |            | 0.04177    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711088 ave 711088 max 711088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711088
Ave neighs/atom = 177.772
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 = 333.218305713905, Press = -3.761006472745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13346.155   -13346.155   -13517.185   -13517.185    330.86957    330.86957    48625.985    48625.985     -2290.15     -2290.15 
   15000   -13346.384   -13346.384   -13518.577   -13518.577    333.11834    333.11834    48488.975    48488.975    1804.9977    1804.9977 
Loop time of 43.3853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.991 ns/day, 12.051 hours/ns, 23.049 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.585     | 42.585     | 42.585     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14451    | 0.14451    | 0.14451    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55332    | 0.55332    | 0.55332    |   0.0 |  1.28
Other   |            | 0.1021     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709760 ave 709760 max 709760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709760
Ave neighs/atom = 177.44
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 = 333.325559902, Press = -10.5299611909801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13346.384   -13346.384   -13518.577   -13518.577    333.11834    333.11834    48488.975    48488.975    1804.9977    1804.9977 
   16000   -13340.021   -13340.021   -13514.768   -13514.768    338.06027    338.06027    48543.084    48543.084     482.9587     482.9587 
Loop time of 44.0522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.423     | 43.423     | 43.423     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1944     | 0.1944     | 0.1944     |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41288    | 0.41288    | 0.41288    |   0.0 |  0.94
Other   |            | 0.02159    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711254 ave 711254 max 711254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711254
Ave neighs/atom = 177.814
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 = 333.342006986238, Press = 1.93621624720079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13340.021   -13340.021   -13514.768   -13514.768    338.06027    338.06027    48543.084    48543.084     482.9587     482.9587 
   17000   -13347.527   -13347.527   -13516.903   -13516.903    327.66981    327.66981    48589.397    48589.397   -1036.5893   -1036.5893 
Loop time of 42.8744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.015 ns/day, 11.910 hours/ns, 23.324 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.248     | 42.248     | 42.248     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09794    | 0.09794    | 0.09794    |   0.0 |  0.23
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.48679    | 0.48679    | 0.48679    |   0.0 |  1.14
Other   |            | 0.04184    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710572 ave 710572 max 710572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710572
Ave neighs/atom = 177.643
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 = 333.382832210553, Press = -3.60841632959872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13347.527   -13347.527   -13516.903   -13516.903    327.66981    327.66981    48589.397    48589.397   -1036.5893   -1036.5893 
   18000   -13343.507   -13343.507   -13515.238   -13515.238    332.22516    332.22516    48504.956    48504.956    1294.8164    1294.8164 
Loop time of 42.7692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.880 hours/ns, 23.381 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.057     | 42.057     | 42.057     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15895    | 0.15895    | 0.15895    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53087    | 0.53087    | 0.53087    |   0.0 |  1.24
Other   |            | 0.02185    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710258 ave 710258 max 710258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710258
Ave neighs/atom = 177.565
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 = 333.326326458921, Press = -6.24502101379877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13343.507   -13343.507   -13515.238   -13515.238    332.22516    332.22516    48504.956    48504.956    1294.8164    1294.8164 
   19000   -13341.432   -13341.432   -13515.756   -13515.756    337.24069    337.24069     48542.95     48542.95    314.67206    314.67206 
Loop time of 43.0239 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.356     | 42.356     | 42.356     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17446    | 0.17446    | 0.17446    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41136    | 0.41136    | 0.41136    |   0.0 |  0.96
Other   |            | 0.08175    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710944 ave 710944 max 710944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710944
Ave neighs/atom = 177.736
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 = 333.168652723389, Press = 0.549909799386739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13341.432   -13341.432   -13515.756   -13515.756    337.24069    337.24069     48542.95     48542.95    314.67206    314.67206 
   20000   -13345.101   -13345.101    -13515.01    -13515.01    328.70182    328.70182    48585.166    48585.166   -980.17906   -980.17906 
Loop time of 43.5783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.915     | 42.915     | 42.915     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16869    | 0.16869    | 0.16869    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43262    | 0.43262    | 0.43262    |   0.0 |  0.99
Other   |            | 0.06171    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710846 ave 710846 max 710846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710846
Ave neighs/atom = 177.712
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 = 333.1972207764, Press = -2.28720212211999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13345.101   -13345.101    -13515.01    -13515.01    328.70182    328.70182    48585.166    48585.166   -980.17906   -980.17906 
   21000   -13341.794   -13341.794   -13513.674   -13513.674    332.51339    332.51339    48527.094    48527.094    1017.0786    1017.0786 
Loop time of 42.5604 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 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    | 41.816     | 41.816     | 41.816     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19089    | 0.19089    | 0.19089    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47173    | 0.47173    | 0.47173    |   0.0 |  1.11
Other   |            | 0.08196    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710382 ave 710382 max 710382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710382
Ave neighs/atom = 177.595
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 = 333.294019002457, Press = -2.95744669708555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13341.794   -13341.794   -13513.674   -13513.674    332.51339    332.51339    48527.094    48527.094    1017.0786    1017.0786 
   22000   -13348.105   -13348.105   -13522.658   -13522.658    337.68502    337.68502    48554.539    48554.539   -561.97439   -561.97439 
Loop time of 42.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.037 ns/day, 11.782 hours/ns, 23.577 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    | 41.767     | 41.767     | 41.767     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21485    | 0.21485    | 0.21485    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41183    | 0.41183    | 0.41183    |   0.0 |  0.97
Other   |            | 0.02179    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710840 ave 710840 max 710840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710840
Ave neighs/atom = 177.71
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 = 333.223033798728, Press = 0.598747777477103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13348.105   -13348.105   -13522.658   -13522.658    337.68502    337.68502    48554.539    48554.539   -561.97439   -561.97439 
   23000   -13343.289   -13343.289   -13515.155   -13515.155    332.48682    332.48682    48565.483    48565.483   -406.49855   -406.49855 
Loop time of 41.0471 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.105 ns/day, 11.402 hours/ns, 24.362 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.517     | 40.517     | 40.517     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10588    | 0.10588    | 0.10588    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3825     | 0.3825     | 0.3825     |   0.0 |  0.93
Other   |            | 0.04182    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710386 ave 710386 max 710386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710386
Ave neighs/atom = 177.596
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 = 333.187447086421, Press = -2.23124504513926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13343.289   -13343.289   -13515.155   -13515.155    332.48682    332.48682    48565.483    48565.483   -406.49855   -406.49855 
   24000   -13336.605   -13336.605   -13510.559   -13510.559    336.52601    336.52601    48515.456    48515.456    1628.5466    1628.5466 
Loop time of 42.8143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.018 ns/day, 11.893 hours/ns, 23.357 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.086     | 42.086     | 42.086     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21458    | 0.21458    | 0.21458    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47224    | 0.47224    | 0.47224    |   0.0 |  1.10
Other   |            | 0.04149    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710402 ave 710402 max 710402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710402
Ave neighs/atom = 177.601
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 = 333.207180621813, Press = -3.05688569983435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13336.605   -13336.605   -13510.559   -13510.559    336.52601    336.52601    48515.456    48515.456    1628.5466    1628.5466 
   25000    -13346.77    -13346.77   -13518.799   -13518.799     332.8025     332.8025    48527.458    48527.458    503.82713    503.82713 
Loop time of 43.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.980 ns/day, 12.120 hours/ns, 22.919 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.944     | 42.944     | 42.944     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1143     | 0.1143     | 0.1143     |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53187    | 0.53187    | 0.53187    |   0.0 |  1.22
Other   |            | 0.04178    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711136 ave 711136 max 711136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711136
Ave neighs/atom = 177.784
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 = 333.328492948396, Press = 1.32057162885922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13346.77    -13346.77   -13518.799   -13518.799     332.8025     332.8025    48527.458    48527.458    503.82713    503.82713 
   26000   -13342.694   -13342.694   -13514.472   -13514.472    332.31625    332.31625    48590.271    48590.271   -1109.0574   -1109.0574 
Loop time of 41.5984 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.555 hours/ns, 24.039 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    | 40.851     | 40.851     | 40.851     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.57122    | 0.57122    | 0.57122    |   0.0 |  1.37
Other   |            | 0.02189    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710690 ave 710690 max 710690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710690
Ave neighs/atom = 177.673
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 = 333.267227212837, Press = -2.43027721791414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13342.694   -13342.694   -13514.472   -13514.472    332.31625    332.31625    48590.271    48590.271   -1109.0574   -1109.0574 
   27000   -13345.225   -13345.225   -13518.508   -13518.508    335.22833    335.22833    48519.668    48519.668    854.68265    854.68265 
Loop time of 41.1064 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.102 ns/day, 11.418 hours/ns, 24.327 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.461     | 40.461     | 40.461     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053909   | 0.053909   | 0.053909   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47029    | 0.47029    | 0.47029    |   0.0 |  1.14
Other   |            | 0.1214     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710022 ave 710022 max 710022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710022
Ave neighs/atom = 177.506
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 = 333.230178409818, Press = -3.17217776859489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13345.225   -13345.225   -13518.508   -13518.508    335.22833    335.22833    48519.668    48519.668    854.68265    854.68265 
   28000   -13344.024   -13344.024   -13516.073   -13516.073    332.83904    332.83904    48524.609    48524.609    830.02707    830.02707 
Loop time of 41.4403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.085 ns/day, 11.511 hours/ns, 24.131 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    | 40.855     | 40.855     | 40.855     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41015    | 0.41015    | 0.41015    |   0.0 |  0.99
Other   |            | 0.06149    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710732 ave 710732 max 710732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710732
Ave neighs/atom = 177.683
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 = 333.215832672521, Press = 1.81131607386552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13344.024   -13344.024   -13516.073   -13516.073    332.83904    332.83904    48524.609    48524.609    830.02707    830.02707 
   29000   -13340.356   -13340.356   -13514.808   -13514.808    337.48823    337.48823     48611.75     48611.75   -1641.4474   -1641.4474 
Loop time of 38.8707 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.223 ns/day, 10.797 hours/ns, 25.726 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.33      | 38.33      | 38.33      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13423    | 0.13423    | 0.13423    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34231    | 0.34231    | 0.34231    |   0.0 |  0.88
Other   |            | 0.06433    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710878 ave 710878 max 710878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710878
Ave neighs/atom = 177.72
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 = 333.223732235937, Press = -2.44166227266531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13340.356   -13340.356   -13514.808   -13514.808    337.48823    337.48823     48611.75     48611.75   -1641.4474   -1641.4474 
   30000   -13343.527   -13343.527   -13514.162   -13514.162    330.10436    330.10436    48493.123    48493.123    1705.4339    1705.4339 
Loop time of 38.1177 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.267 ns/day, 10.588 hours/ns, 26.235 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.641     | 37.641     | 37.641     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32109    | 0.32109    | 0.32109    |   0.0 |  0.84
Other   |            | 0.0416     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710030 ave 710030 max 710030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710030
Ave neighs/atom = 177.507
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 = 333.345760032508, Press = -0.580243340412143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13343.527   -13343.527   -13514.162   -13514.162    330.10436    330.10436    48493.123    48493.123    1705.4339    1705.4339 
   31000   -13341.338   -13341.338    -13517.04    -13517.04    339.90589    339.90589    48582.607    48582.607   -843.92946   -843.92946 
Loop time of 39.1691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.206 ns/day, 10.880 hours/ns, 25.530 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.451     | 38.451     | 38.451     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21439    | 0.21439    | 0.21439    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44194    | 0.44194    | 0.44194    |   0.0 |  1.13
Other   |            | 0.06194    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711188 ave 711188 max 711188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711188
Ave neighs/atom = 177.797
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 = 333.330123926857, Press = -0.888796733221653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13341.338   -13341.338    -13517.04    -13517.04    339.90589    339.90589    48582.607    48582.607   -843.92946   -843.92946 
   32000   -13348.446   -13348.446   -13518.749   -13518.749    329.46283    329.46283    48523.965    48523.965    607.41923    607.41923 
Loop time of 38.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.878     | 37.878     | 37.878     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074492   | 0.074492   | 0.074492   |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37137    | 0.37137    | 0.37137    |   0.0 |  0.97
Other   |            | 0.02164    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710190 ave 710190 max 710190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710190
Ave neighs/atom = 177.548
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 = 333.277632130986, Press = -1.89611608055964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13348.446   -13348.446   -13518.749   -13518.749    329.46283    329.46283    48523.965    48523.965    607.41923    607.41923 
   33000   -13341.518   -13341.518    -13513.93    -13513.93    333.54404    333.54404    48549.665    48549.665    168.33061    168.33061 
Loop time of 36.3448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.377 ns/day, 10.096 hours/ns, 27.514 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.751     | 35.751     | 35.751     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08754    | 0.08754    | 0.08754    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42508    | 0.42508    | 0.42508    |   0.0 |  1.17
Other   |            | 0.08109    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710880 ave 710880 max 710880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710880
Ave neighs/atom = 177.72
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 = 333.292566110656, Press = 0.737732302337155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13341.518   -13341.518    -13513.93    -13513.93    333.54404    333.54404    48549.665    48549.665    168.33061    168.33061 
   34000   -13346.896   -13346.896   -13516.032   -13516.032    327.20679    327.20679    48674.286    48674.286   -3724.0626   -3724.0626 
Loop time of 38.4097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.669 hours/ns, 26.035 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.884     | 37.884     | 37.884     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053965   | 0.053965   | 0.053965   |   0.0 |  0.14
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41062    | 0.41062    | 0.41062    |   0.0 |  1.07
Other   |            | 0.06144    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710650 ave 710650 max 710650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710650
Ave neighs/atom = 177.662
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 = 333.333505344103, Press = -4.0511794134056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13346.896   -13346.896   -13516.032   -13516.032    327.20679    327.20679    48674.286    48674.286   -3724.0626   -3724.0626 
   35000     -13338.7     -13338.7   -13514.664   -13514.664    340.41515    340.41515    48513.696    48513.696    1243.4489    1243.4489 
Loop time of 37.4998 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.304 ns/day, 10.417 hours/ns, 26.667 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    | 36.871     | 36.871     | 36.871     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13433    | 0.13433    | 0.13433    |   0.0 |  0.36
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42225    | 0.42225    | 0.42225    |   0.0 |  1.13
Other   |            | 0.07182    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709544 ave 709544 max 709544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709544
Ave neighs/atom = 177.386
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 = 333.379476232209, Press = -1.85802103409529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000     -13338.7     -13338.7   -13514.664   -13514.664    340.41515    340.41515    48513.696    48513.696    1243.4489    1243.4489 
   36000    -13344.99    -13344.99   -13514.623   -13514.623    328.16698    328.16698     48546.97     48546.97     331.8434     331.8434 
Loop time of 35.7555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.416 ns/day, 9.932 hours/ns, 27.968 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.177     | 35.177     | 35.177     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095244   | 0.095244   | 0.095244   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39133    | 0.39133    | 0.39133    |   0.0 |  1.09
Other   |            | 0.09146    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711002 ave 711002 max 711002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711002
Ave neighs/atom = 177.75
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 = 333.357362671682, Press = 0.257603275164005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13344.99    -13344.99   -13514.623   -13514.623    328.16698    328.16698     48546.97     48546.97     331.8434     331.8434 
   37000    -13347.08    -13347.08   -13519.117   -13519.117    332.81787    332.81787    48613.243    48613.243   -1978.7773   -1978.7773 
Loop time of 33.7286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.192     | 33.192     | 33.192     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11488    | 0.11488    | 0.11488    |   0.0 |  0.34
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.37965    | 0.37965    | 0.37965    |   0.0 |  1.13
Other   |            | 0.0419     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710830 ave 710830 max 710830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710830
Ave neighs/atom = 177.708
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 = 333.272163090559, Press = -1.43859917815154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -13347.08    -13347.08   -13519.117   -13519.117    332.81787    332.81787    48613.243    48613.243   -1978.7773   -1978.7773 
   38000   -13345.734   -13345.734   -13516.153   -13516.153    329.68711    329.68711    48510.692    48510.692    1320.6108    1320.6108 
Loop time of 37.8335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.509 hours/ns, 26.432 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.25      | 37.25      | 37.25      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21007    | 0.21007    | 0.21007    |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33106    | 0.33106    | 0.33106    |   0.0 |  0.88
Other   |            | 0.04225    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709804 ave 709804 max 709804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709804
Ave neighs/atom = 177.451
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 = 333.26715018434, Press = -1.65755280529445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13345.734   -13345.734   -13516.153   -13516.153    329.68711    329.68711    48510.692    48510.692    1320.6108    1320.6108 
   39000   -13336.027   -13336.027   -13509.957   -13509.957    336.48053    336.48053    48598.163    48598.163   -847.75476   -847.75476 
Loop time of 37.7619 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.489 hours/ns, 26.482 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.224     | 37.224     | 37.224     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074339   | 0.074339   | 0.074339   |   0.0 |  0.20
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.36127    | 0.36127    | 0.36127    |   0.0 |  0.96
Other   |            | 0.1018     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711054 ave 711054 max 711054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711054
Ave neighs/atom = 177.763
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
48552.1123307468

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0